From 20f659b0c1078bdb3cef6cc2d3ba586b22c9a361 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Thu, 2 Sep 2021 14:55:36 -0400 Subject: [PATCH 01/81] added Li to metal database --- input/surface/libraries/metal.py | 63 +++++++++++++++++++++----------- 1 file changed, 41 insertions(+), 22 deletions(-) diff --git a/input/surface/libraries/metal.py b/input/surface/libraries/metal.py index 77575aed6a..7977e4ba97 100644 --- a/input/surface/libraries/metal.py +++ b/input/surface/libraries/metal.py @@ -4,8 +4,8 @@ name = "Metal Binding Energies" shortDesc = "" longDesc = """ -Metal binding energies and surface site densities. -The DFT calculations were performed by Katrin Blondal and Bjarne Kreitz (both Brown University) using Quantum Espresso with PAW PBE pseudopotentials. PBE was used as the xc-functional and a vdW-corr (DFT-D3) was applied. A 3x3 cell was used for the fcc(111) and hcp(0001) facets with 4 layers and a 1x3 cell with 12 layers for the (211) facets. Further the following settings were used: vaccum=10A (above and below), dftd3_version=4, dftd3_threebody=True, occupations='smearing', smearing='marzari-vanderbilt', degauss=0.005, mixing_mode='local-TF', tprnfor=True, nosym=True. +Metal binding energies and surface site densities. +The DFT calculations were performed by Katrin Blondal and Bjarne Kreitz (both Brown University) using Quantum Espresso with PAW PBE pseudopotentials. PBE was used as the xc-functional and a vdW-corr (DFT-D3) was applied. A 3x3 cell was used for the fcc(111) and hcp(0001) facets with 4 layers and a 1x3 cell with 12 layers for the (211) facets. Further the following settings were used: vaccum=10A (above and below), dftd3_version=4, dftd3_threebody=True, occupations='smearing', smearing='marzari-vanderbilt', degauss=0.005, mixing_mode='local-TF', tprnfor=True, nosym=True. Structures were optimized in a multistep procedure according to Blondal et al. (https://doi.org/10.1021/acs.iecr.9b01464) with (1) a (2,2,1) k-point grid ((2,1,1) for (211) facets) and 40 Ry cutoff and (2) (4,4,1) grid ((4,2,1) for (211) facets) and 50 Ry until forces were below 0.01 eV/A. The single point energy was computed on a (6,6,1) grid ((6,4,1) for (211) facets) and 60 Ry. Prior to the relaxation, the lattice constant of the bulk metal was determined through optimization with the calculator settings using a k-point grid of (21,21,21). """ entry( @@ -21,7 +21,7 @@ facet = "111", metal = "Pt", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.93 Angstrom. """, @@ -40,7 +40,7 @@ facet = "0001", metal = "Ru", shortDesc = """hcp""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=2.70 Angstrom and c=4.27 Angstrom. """, @@ -59,7 +59,7 @@ facet = "111", metal = "Rh", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.8 Angstrom. """, @@ -78,7 +78,7 @@ facet = "111", metal = "Ir", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.85 Angstrom. """, @@ -97,7 +97,7 @@ facet = "111", metal = "Au", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=4.11 Angstrom. """, @@ -116,7 +116,7 @@ facet = "111", metal = "Pd", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.96 Angstrom. """, @@ -135,7 +135,7 @@ facet = "111", metal = "Cu", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.56 Angstrom. """, @@ -154,7 +154,7 @@ facet = "111", metal = "Ag", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=4.09 Angstrom. """, @@ -173,7 +173,7 @@ facet = "111", metal = "Ni", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.49 Angstrom. """, @@ -192,7 +192,7 @@ facet = "0001", metal = "Co", shortDesc = """hcp""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=2.48 Angstrom and c=4.01 Angstrom. """, @@ -211,7 +211,7 @@ facet = "211", metal = "Pt", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.93 Angstrom. """, @@ -230,7 +230,7 @@ facet = "211", metal = "Rh", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.8 Angstrom. """, @@ -249,7 +249,7 @@ facet = "211", metal = "Ag", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=4.09 Angstrom. """, @@ -268,7 +268,7 @@ facet = "211", metal = "Pd", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.96 Angstrom. """, @@ -287,7 +287,7 @@ facet = "211", metal = "Au", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=4.11 Angstrom. """, @@ -306,7 +306,7 @@ facet = "211", metal = "Ir", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.85 Angstrom. """, @@ -325,7 +325,7 @@ facet = "211", metal = "Ru", shortDesc = """hcp""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=2.70 Angstrom and c=4.27 Angstrom. """, @@ -344,7 +344,7 @@ facet = "211", metal = "Co", shortDesc = """hcp""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=2.48 Angstrom and c=4.01 Angstrom. """, @@ -363,7 +363,7 @@ facet = "211", metal = "Ni", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.49 Angstrom. """, @@ -382,9 +382,28 @@ facet = "211", metal = "Cu", shortDesc = """fcc""", - longDesc = + longDesc = """ Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.56 Angstrom. """, ) +entry( + index = 20, + label = "Li110", + bindingEnergies = { + 'H': (-0.91,'eV/molecule'), + 'C': (-0.5,'eV/molecule'), + 'N': (-1,'eV/molecule'), + 'O': (-1.88,'eV/molecule'), + 'F': (-4.33,'eV/molecule'), + }, + surfaceSiteDensity = (3.1210000000000003e-09, 'mol/cm^2'), + facet = "110", + metal = "Li", + shortDesc = """fcc""", + longDesc = +""" + +""", +) From 33a61dc588afad85da5be3902fdb284132219930 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Wed, 12 May 2021 17:19:13 -0400 Subject: [PATCH 02/81] added electrocatThermo thermo library --- input/thermo/libraries/electrocatThermo.py | 168 +++++++++++++++++++++ 1 file changed, 168 insertions(+) create mode 100644 input/thermo/libraries/electrocatThermo.py diff --git a/input/thermo/libraries/electrocatThermo.py b/input/thermo/libraries/electrocatThermo.py new file mode 100644 index 0000000000..7e53e77c94 --- /dev/null +++ b/input/thermo/libraries/electrocatThermo.py @@ -0,0 +1,168 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "electrocatThermo" +shortDesc = u"Surface adsorbates on Pt(111)" +longDesc = u""" +Some surface species adsorbed on Pt(111), +Mostly calculated by Katrin Blondal at Brown University around 2018, +based on DFT calculations by Jelena Jelic at KIT. +Note: "-h" means "horizontal". +""" + + +entry( + index = 1, + label = "vacant", + molecule = +""" +1 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(1000.0,'K'), Tmax=(3000.0, 'K')), + ], + Tmin = (298.0, 'K'), + Tmax = (3000.0, 'K'), + ), + metal = "Pt", + facet = "111", +) + +entry( + index = 2, + label = "electron", + molecule = +""" +1 e u0 p0 c-1 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(1000.0,'K'), Tmax=(3000.0, 'K')), + ], + Tmin = (298.0, 'K'), + Tmax = (3000.0, 'K'), + ), +) + +entry( + index = 3, + label = "proton", + molecule = +""" +1 H u0 p0 c+1 +""", + thermo = ThermoData( + Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([3.4475,3.4875,3.497,3.5045,3.5405,3.6095,3.86],'cal/(mol*K)'), + H298=(0,'kcal/mol'), S298=(15.6165,'cal/(mol*K)','+|-',0.0007), + comment = '1/2 free energy of H2(g)') +) + +entry( + index = 4, + label = "H3O", + molecule = +""" +1 H u0 p0 c0 {3,S} +2 H u0 p0 c0 {3,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c+1 +""", + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([11.4855,11.6675,11.876,12.1285,12.7355,13.3755,14.879],'cal/(mol*K)'), + H298=(-57.797,'kcal/mol'), S298=(60.7005,'cal/(mol*K)','+|-',0.0007), + comment="""1/2 free energy of H2(g) + H2O(g)""") +) + +entry( + index = 5, + label = "H2O", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.038,8.18,8.379,8.624,9.195,9.766,11.019],'cal/(mol*K)'), + H298 = (-57.797,'kcal/mol'), + S298 = (45.084,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +H298: ATcT version 1.110 +level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ +level of theory frequency: B3LYP/6-311++g(d,p)//B3LYP/6-311++g(d,p) +""", +) + + +# entry( +# index = 4, +# label = "CO2X", +# molecule = +# """ +# 1 C u0 p0 {2,D} {3,D} +# 2 O u0 p2 {1,D} +# 3 O u0 p2 {1,D} +# 4 X u0 p0 +# """, +# thermo = ThermoData( +# Tdata = ([300,400,500,600,800,1000,1500],'K'), +# Cpdata = ([8.869,9.845,10.626,11.264,12.229,12.898,13.822],'cal/(mol*K)'), +# H298 = (-98,'kcal/mol'), +# S298 = (28.54,'cal/(mol*K)'), +# ), +# shortDesc = u"""""", +# longDesc = +# u""" + +# """, +# metal = "Pt", +# facet = "111", +# ) + +# entry( +# index = 6, +# label = "O=CX-CX=O", +# molecule = +# """ +# 1 C u0 p0 c0 {2,S} {3,D} {5,S} +# 2 C u0 p0 c0 {1,S} {4,D} {6,S} +# 3 O u0 p2 c0 {1,D} +# 4 O u0 p2 c0 {2,D} +# 5 X u0 p0 c0 {1,S} +# 6 X u0 p0 c0 {2,S} +# """, +# thermo = ThermoData( +# Tdata = ([300,400,500,600,800,1000,1500],'K'), +# Cpdata = ([15.24,17.52,19.03,20.13,21.6,22.53,23.69],'cal/(mol*K)'), +# H298 = (-17.02,'kcal/mol'), +# S298 = (49.17,'cal/(mol*K)'), +# ), +# shortDesc = u"""""", +# longDesc = +# u""" +# OCCO from primary thermo library + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) + +# instead of OCCO(S) +# """, +# metal = "Pt", +# facet = "111", +# ) + + + From 598b238ed33d9cf679697463d90218df5301bcc1 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Wed, 12 May 2021 17:20:28 -0400 Subject: [PATCH 03/81] added electrochem kinetics families --- .../groups.py | 45 ++ .../Surface_Bidentate_desorption_vdW/rules.py | 22 + .../template.cdx | Bin 0 -> 2452 bytes .../template.eps | 497 +++++++++++++++++ .../training/dictionary.txt | 39 ++ .../training/reactions.py | 9 + .../groups.py | 211 +++++++ .../rules.py | 26 + .../training/dictionary.txt | 67 +++ .../training/reactions.py | 516 ++++++++++++++++++ .../groups.py | 108 ++++ .../rules.py | 26 + .../training/dictionary.txt | 44 ++ .../training/reactions.py | 125 +++++ .../groups.py | 110 ++++ .../rules.py | 26 + .../training/dictionary.txt | 52 ++ .../training/reactions.py | 102 ++++ .../groups.py | 215 ++++++++ .../rules.py | 26 + .../training/dictionary.txt | 75 +++ .../training/reactions.py | 120 ++++ .../groups.py | 96 ++++ .../rules.py | 26 + .../training/dictionary.txt | 44 ++ .../training/reactions.py | 125 +++++ .../groups.py | 100 ++++ .../rules.py | 26 + .../training/dictionary.txt | 52 ++ .../training/reactions.py | 102 ++++ .../groups.py | 128 +++++ .../rules.py | 26 + .../training/dictionary.txt | 11 + .../training/reactions.py | 32 ++ .../groups.py | 238 ++++++++ .../rules.py | 152 ++++++ .../training/dictionary.txt | 11 + .../training/reactions.py | 32 ++ .../groups.py | 78 +++ .../rules.py | 26 + .../training/dictionary.txt | 11 + .../training/reactions.py | 32 ++ .../groups.py | 128 +++++ .../rules.py | 25 + .../training/dictionary.txt | 0 .../training/reactions.py | 32 ++ .../groups.py | 127 +++++ .../rules.py | 44 ++ .../training/dictionary.txt | 29 + .../training/reactions.py | 77 +++ .../groups.py | 78 +++ .../rules.py | 26 + .../training/dictionary.txt | 11 + .../training/reactions.py | 32 ++ .../groups.py | 79 +++ .../rules.py | 26 + .../training/dictionary.txt | 11 + .../training/reactions.py | 32 ++ input/kinetics/families/recommended.py | 20 + 59 files changed, 4586 insertions(+) create mode 100644 input/kinetics/families/Surface_Bidentate_desorption_vdW/groups.py create mode 100644 input/kinetics/families/Surface_Bidentate_desorption_vdW/rules.py create mode 100644 input/kinetics/families/Surface_Bidentate_desorption_vdW/template.cdx create mode 100644 input/kinetics/families/Surface_Bidentate_desorption_vdW/template.eps create mode 100644 input/kinetics/families/Surface_Bidentate_desorption_vdW/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Bidentate_desorption_vdW/training/reactions.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/groups.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/rules.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/reactions.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation/groups.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation/rules.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation/training/reactions.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/groups.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/rules.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/training/reactions.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/groups.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/rules.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/training/reactions.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/groups.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/rules.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/training/reactions.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/groups.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/rules.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/training/reactions.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/groups.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/rules.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/reactions.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/groups.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/rules.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/reactions.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/groups.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/rules.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/training/reactions.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/groups.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/rules.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/training/reactions.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/groups.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/rules.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/training/reactions.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/groups.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/rules.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/training/reactions.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/groups.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/rules.py create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/training/reactions.py diff --git a/input/kinetics/families/Surface_Bidentate_desorption_vdW/groups.py b/input/kinetics/families/Surface_Bidentate_desorption_vdW/groups.py new file mode 100644 index 0000000000..6b2f96cde1 --- /dev/null +++ b/input/kinetics/families/Surface_Bidentate_desorption_vdW/groups.py @@ -0,0 +1,45 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Bidentate_desorption_vdW/groups" +shortDesc = u"" +longDesc = u""" +Physisorption of a gas-phase species onto the surface. + + *1 *1 + : | <--> ~*2~ + | + ~*2~ X X + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m3) +so k should be in (m3/mol/s). We will use sticking coefficients. +""" + +template(reactants=["Adsorbed"], products=["VacantSite","Adsorbate"], ownReverse=False) + +reversible = False + +reactantNum=1 +productNum=2 + +recipe(actions=[ + ['BREAK_BOND', '*1', 0, '*2'] +]) + +entry( + index = 1, + label = "Adsorbed", + group = +""" +1 *1 R u0 px c0 {2,[S,D,T,Q]} +2 Xo u0 px c0 {1,[S,D,T,Q]} +3 *2 Xv u0 p0 c0 +""", + kinetics = None, +) + +tree( +""" +L1: Adsorbed +""" +) \ No newline at end of file diff --git a/input/kinetics/families/Surface_Bidentate_desorption_vdW/rules.py b/input/kinetics/families/Surface_Bidentate_desorption_vdW/rules.py new file mode 100644 index 0000000000..d39caaca3f --- /dev/null +++ b/input/kinetics/families/Surface_Bidentate_desorption_vdW/rules.py @@ -0,0 +1,22 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Bidentate_desorption_vdW/rules" +shortDesc = u"" +longDesc = u""" +Surface adsorption of a closed-shell gas-phase species forming a van der Waals bond to the surface site +""" +entry( + index = 1, + label = "Adsorbed", + kinetics = SurfaceArrheniusBEP( + A = (1e13, '1/s'), + n = 0, + alpha = 0, + E0 = (0.0, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", +) diff --git a/input/kinetics/families/Surface_Bidentate_desorption_vdW/template.cdx b/input/kinetics/families/Surface_Bidentate_desorption_vdW/template.cdx new file mode 100644 index 0000000000000000000000000000000000000000..7be87fcd1be47dc076188b197bc68ff20846f7a5 GIT binary patch literal 2452 zcmb_eU2GIp6h3!mc6WAXx68jpkz4|?MX+>B5HlJ=yA;q;0xclXM46VM9hu#&yJNao zHS?g67o%@|GV#gBCIl1(f9em44N6QjF{TeDXe7}GG#Jrn*6-Z?X*ZB28gH`SJ@=e@ z&pm(l%pQ6oyQ4GH*=gvSpt%t;snc>`cGS)7C_3XZv$Z4B(bCo0`drySoL@85{Fk=AQ0Nf9tUZx&k z>LG??6w5S23P3%~%QEa>XfZXqE)u2*E054cpat5%W!FH*O@lU{*2u(6q)|-Gf}(0R zD5B=oWI#)qbhRqeS{M~c0;rwMThDMeLl^Tl0NOVK68A8#gL#^{2>RDG{e-UZoj`2R zw^4#BYJiDRsZ_B(H?Nq>zcA#Pkpyek;M4a;gu08K;~OB;bim8GCArrfmji{IlP9yx z2_qqeBn<1A`C8@q%1P@=yj35GwCR6A3C)+Xd2|#%I3t)AZE2=K%?*uKidWR~NQ2qD z1MD*vd;EsA49L~u4LiQvSt#b7@*P{gX>qaimYv~1_B*ALEzhc*{RQ70#*U(V*!4z6 z16#gj#jrEC>1kWOZLQ!#zMFIN0kn1J9sfkh!{Kw*Vn})lp6}&H%0a z0r%SS11pL}|9~w&w9=q$%Vp@{wH?yB6uVDdO!s`^TUzmVpFROJ6uOqKF*6F(Z$T=nFGg??lRsGM- zR(sg_D-&YdvtKK}RzrTHCMR-Kk7If4hp&`;73tv@3&@v|5nhHI-GUDOJuddY_@z3x zoP=&5Qpg3}1#C3hVJF`fNEEhP94oqk3`V_@^qnEs??95Ua}7G6*liGPWg;4arL?nE z+<`fhmx8e-OY3)WlOrw0Y9ic!Db~uJ0de1sHfn-VZKx)79cH!BaFXK$+iCi^X#4i_ zT7@}^rs=$Bo2|xSG5oj>TN^Fl!MX=d;1%)`PUH)L94nMc-jMIgV};^8*VrUn6iYF} zhH4|U+GApgWO(pBIqdMn?EkEdiH~J}RcZsU~2BN&v$6uM=>K z*t0=w7{{KgXugpgd%kAj*c*-58DSGSUk@Ryo%i%&fw zrVj5_ueSC7bZ&g|G4)Aj=jM#4^5#2N5h$t3Ty^Qq)pfInMtHqpds+N=uxk75|M_Ly zA~77S{@I | + ~*2~ ~*2~~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m3) * 1 +so k should be in (m3/mol/s). +""" + +template(reactants=["Adsorbate", "Proton"], products=["Reduced"], ownReverse=False) + +reverse = "Surface_Proton_Electron_Oxidation_Alpha" + +reactantNum = 2 +productNum = 1 +allowChargedSpecies = True +electrons = -1 + +recipe(actions=[ + ['LOSE_CHARGE', '*3', 1], + ['CHANGE_BOND', '*1', -1, '*2'], + ['FORM_BOND', '*1', 1, '*3'], +]) + +entry( + index = 1, + label = "Adsorbate", + group = +""" +1 *1 R!H u0 {2,[D,T,Q]} +2 *2 X u0 {1,[D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Proton", + group = +""" +1 *3 H+ u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 4, + label = "CX", + group = +""" +1 *1 C u0 {2,[D,T,Q]} +2 *2 X u0 {1,[D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 5, + label = "CTX", + group = +""" +1 *1 C u0 {2,T} +2 *2 X u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 6, + label = "HCX", + group = +""" +1 *1 C u0 {2,T} {3,S} +2 *2 X u0 {1,T} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "C=X", + group = +""" +1 *1 C u0 {2,D} +2 *2 X u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 8, + label = "H2C=X", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 *2 X u0 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "O=C=X", + group = +""" +1 *1 C u0 {2,D} {3,D} +2 *2 X u0 {1,D} +3 O2d u0 {1,D} +""", + kinetics = None, +) + + +entry( + index = 10, + label = "OX", + group = +""" +1 *1 O u0 {2,D} +2 *2 X u0 {1,D} +""", + kinetics = None, +) + + +entry( + index = 11, + label = "NX", + group = +""" +1 *1 N u0 {2,[D,T]} +2 *2 X u0 {1,[D,T]} +""", + kinetics = None, +) + +entry( + index = 12, + label = "NTX", + group = +""" +1 *1 N u0 {2,T} +2 *2 X u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 13, + label = "N=X", + group = +""" +1 *1 N u0 {2,D} +2 *2 X u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 14, + label = "HN=X", + group = +""" +1 *1 N u0 {2,D} {3,S} +2 *2 X u0 {1,D} +3 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 15, + label = "N-N=X", + group = +""" +1 *1 N u0 {2,D} {3,S} +2 *2 X u0 {1,D} +3 N u0 {1,S} +""", + kinetics = None, +) + +tree( +""" +L1: Adsorbate + L2: CX + L3: CTX + L4: HCX + L3: C=X + L4: O=C=X + L4: H2C=X + L2: OX + L2: NX + L3: NTX + L3: N=X + L4: HN=X + L4: N-N=X + +L1: Proton +""" +) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/rules.py new file mode 100644 index 0000000000..67a06429f2 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/rules.py @@ -0,0 +1,26 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Alpha/rules" +shortDesc = u"" +longDesc = u""" +Surface adsorption of a single radical forming a single bond to the surface site +""" + +# entry( +# index = 1, +# label = "Adsorbate;Proton;Electron", +# kinetics = SurfaceChargeTransfer( +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff, 0 default +# V0 = None, # Reference potential +# Ea = (15, 'kJ/mol'), # activation energy at the reversible potential +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# rank = 0, +# shortDesc = u"""Default""", +# longDesc = u"""https://doi.org/10.1021/jp4100608""" +# ) + diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/dictionary.txt b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/dictionary.txt new file mode 100644 index 0000000000..462edf5626 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/dictionary.txt @@ -0,0 +1,67 @@ +H +1 *3 H u0 p0 c+1 + +e +1 * e u0 p0 c-1 + +NX +1 *1 N u0 p1 c0 {2,T} +2 *2 X u0 p0 c0 {1,T} + +HNX +1 *1 N u0 p1 c0 {2,D} {3,S} +2 *2 X u0 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} + +HNX_p +1 *1 N u0 p1 c0 {2,D} {3,S} +2 *2 X u0 p0 c0 {1,D} +3 *3 H u0 p0 c0 {1,S} + +H2NX +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 X u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CX +1 *1 C u0 p0 c0 {2,Q} +2 *2 X u0 p0 c0 {1,Q} + +CHX +1 *1 C u0 p0 c0 {2,T} {3,S} +2 *2 X u0 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +CHX_p +1 *1 C u0 p0 c0 {2,T} {3,S} +2 *2 X u0 p0 c0 {1,T} +3 *3 H u0 p0 c0 {1,S} + +CH2X +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 X u0 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH2X_p +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 X u0 p0 c0 {1,D} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH3X +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 X u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +OX +1 *1 O u0 p2 c0 {2,D} +2 *2 X u0 p0 c0 {1,D} + +HOX +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 X u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/reactions.py new file mode 100644 index 0000000000..da238c4794 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/reactions.py @@ -0,0 +1,516 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Alpha/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" + +# entry( +# index = 1, +# label = "CX + H <=> CHX_p", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.20, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.24, 'V'), # reference potential +# Ea = (0.61, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Tafel""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +entry( + index = 2, + label = "CX + H <=> CHX_p", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.20, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.5, 'V'), # reference potential + Ea = (0.44, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", + longDesc = u"""Tafel""", + metal = "Pt", + facet = "111", + site = "", + rank = 5, +) + +# entry( +# index = 1, +# label = "CX + H <=> CHX_p", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.06, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.29, 'V'), # reference potential +# Ea = (0.19, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Heyrovsky""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +# entry( +# index = 1, +# label = "CX + H <=> CHX_p", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.06, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (-0.5, 'V'), # reference potential +# Ea = (0.13, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Heyrovsky""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +# entry( +# index = 3, +# label = "CHX + H <=> CH2X_p", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.31, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.32, 'V'), # reference potential +# Ea = (0.77, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Tafel""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +entry( + index = 3, + label = "CHX + H <=> CH2X_p", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.31, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.5, 'V'), # reference potential + Ea = (0.44, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", + longDesc = u"""Tafel""", + metal = "Pt", + facet = "111", + site = "", + rank = 5, +) + +# entry( +# index = 3, +# label = "CHX + H <=> CH2X_p", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.05, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.30, 'V'), # reference potential +# Ea = (0.59, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Heyrovsky""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +# entry( +# index = 4, +# label = "CHX + H <=> CH2X_p", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.05, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (-0.5, 'V'), # reference potential +# Ea = (0.53, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Heyrovsky""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +# entry( +# index = 6, +# label = "CH2X + H <=> CH3X", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.23, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.38, 'V'), # reference potential +# Ea = (0.62, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Tafel""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +entry( + index = 4, + label = "CH2X + H <=> CH3X", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.23, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.5, 'V'), # reference potential + Ea = (0.37, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", + longDesc = u"""Tafel""", + metal = "Pt", + facet = "111", + site = "", + rank = 5, +) + +# entry( +# index = 8, +# label = "NX + H <=> HNX", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.07, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (-0.12, 'V'), # reference potential +# Ea = (0.15, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""", +# longDesc = u""" +# """, +# metal = "Cu", +# facet = "111", +# site = "", +# rank = 5, +# ) + +# entry( +# index = 9, +# label = "NX + H <=> HNX_p", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.23, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.24, 'V'), # reference potential +# Ea = (0.78, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Tafel""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +entry( + index = 5, + label = "NX + H <=> HNX_p", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.23, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.5, 'V'), # reference potential + Ea = (0.59, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", + longDesc = u"""Tafel""", + metal = "Pt", + facet = "111", + site = "", + rank = 5, +) + +# entry( +# index = 10, +# label = "NX + H <=> HNX_p", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.07, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.3, 'V'), # reference potential +# Ea = (0.17, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Heyrovsky""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +# entry( +# index = 4, +# label = "NX + H <=> HNX_p", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.07, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (-0.5, 'V'), # reference potential +# Ea = (0.09, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Heyrovsky""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +# entry( +# index = 11, +# label = "HNX + H <=> H2NX", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.27, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.28, 'V'), # reference potential +# Ea = (1.20, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Tafel""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +entry( + index = 6, + label = "HNX + H <=> H2NX", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.27, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.5, 'V'), # reference potential + Ea = (0.97, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", + longDesc = u"""Tafel""", + metal = "Pt", + facet = "111", + site = "", + rank = 5, +) + +# entry( +# index = 11, +# label = "HNX + H <=> H2NX", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.64, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.31, 'V'), # reference potential +# Ea = (0.99, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Heyrovsky""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +# entry( +# index = 5, +# label = "HNX + H <=> H2NX", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.64, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (-0.5, 'V'), # reference potential +# Ea = (0.43, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Heyrovsky""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +# entry( +# index = 12, +# label = "OX + H <=> HOX", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.41, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.31, 'V'), # reference potential +# Ea = (0.87, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Tafel""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +entry( + index = 7, + label = "OX + H <=> HOX", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.42, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.5, 'V'), # reference potential + Ea = (0.48, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", + longDesc = u"""Tafel""", + metal = "Pt", + facet = "111", + site = "", + rank = 5, +) + +# entry( +# index = 12, +# label = "OX + H <=> HOX", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.02, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.57, 'V'), # reference potential +# Ea = (0.06, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Heyrovsky""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +# entry( +# index = 6, +# label = "OX + H <=> HOX", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.02, # charge transfer coeff +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (-0.5, 'V'), # reference potential +# Ea = (0.03, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", +# longDesc = u"""Heyrovsky""", +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation/groups.py new file mode 100644 index 0000000000..2150ebde08 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation/groups.py @@ -0,0 +1,108 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Alpha_Dissociation/groups" +shortDesc = u"" +longDesc = u""" + + *1 *1-*3H + | + *3H+ + *e- ----> + + ~*2~ ~*2~~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m3) * 1 +so k should be in (m3/mol/s). +""" + +template(reactants=["Adsorbate", "Proton"], products=["surfaceSite","Reduced"], ownReverse=False) + +reverse = "Surface_Proton_Electron_Oxidation_Alpha_Association" + +reactantNum = 2 +productNum = 2 +allowChargedSpecies = True +electrons = -1 + +recipe(actions=[ + ['LOSE_CHARGE', '*3', 1], + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*1', 1, '*3'], +]) + +entry( + index = 1, + label = "Adsorbate", + group = +""" +1 *1 R u0 {2,S} +2 *2 Xo u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Proton", + group = +""" +1 *3 H+ u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 3, + label = "Electron", + group = +""" +1 * e u0 p0 c-1 +""", + kinetics = None, +) + +entry( + index = 4, + label = "CX", + group = +""" +1 *1 C u0 {2,S} +2 *2 Xo u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "OX", + group = +""" +1 *1 O u0 {2,S} +2 *2 Xo u0 {1,S} +""", + kinetics = None, +) + + +entry( + index = 6, + label = "NX", + group = +""" +1 *1 N u0 {2,S} +2 *2 Xo u0 {1,S} +""", + kinetics = None, +) + +tree( +""" +L1: Adsorbate + L2: CX + L2: OX + L2: NX + +L1: Proton + +L1: Electron +""" +) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation/rules.py new file mode 100644 index 0000000000..a2c02e4cdb --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation/rules.py @@ -0,0 +1,26 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Alpha/rules" +shortDesc = u"" +longDesc = u""" +Surface adsorption of a single radical forming a single bond to the surface site +""" + +# entry( +# index = 1, +# label = "Adsorbate;Proton;Electron", +# kinetics = SurfaceChargeTransfer( +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff, 0 default +# V0 = None, # Reference potential +# Ea = (15, 'kJ/mol'), # activation energy at the reversible potential +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ne = -1, # electron stochiometric coeff +# ), +# rank = 0, +# shortDesc = u"""Default""", +# longDesc = u"""https://doi.org/10.1021/jp4100608""" +# ) + diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation/training/dictionary.txt b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation/training/dictionary.txt new file mode 100644 index 0000000000..12fffd1a1a --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation/training/dictionary.txt @@ -0,0 +1,44 @@ +H +1 *3 H u0 p0 c+1 + +X +1 *2 X u0 p0 c0 + +e +1 * e u0 p0 c-1 + +CH3X +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} + +CH4 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +HOX +1 *1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} + +H2O +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *3 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +NH2X +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} + +NH3 +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation/training/reactions.py new file mode 100644 index 0000000000..cae100f33c --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation/training/reactions.py @@ -0,0 +1,125 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Alpha/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" + +# entry( +# index = 1, +# label = "CH3X + H <=> CH4X", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.12, # charge transfer coeff +# A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.51, 'V'), # reference potential +# Ea = (0.89, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""", +# longDesc = u""" +# """, +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +entry( + index = 1, + label = "CH3X + H <=> CH4 + X", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.23, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.5, 'V'), # reference potential + Ea = (0.53, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", + longDesc = u""" +""", + metal = "Pt", + facet = "111", + site = "", + rank = 5, +) + +# entry( +# index = 2, +# label = "HOX + H <=> H2OX", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.07, # charge transfer coeff +# A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.39, 'V'), # reference potential +# Ea = (0.14, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""", +# longDesc = u""" +# """, +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +entry( + index = 2, + label = "HOX + H <=> H2O + X", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.11, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.5, 'V'), # reference potential + Ea = (0.12, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", + longDesc = u""" +""", + metal = "Pt", + facet = "111", + site = "", + rank = 5, +) + +entry( + index = 3, + label = "NH2X + H <=> NH3 + X", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.35, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.5, 'V'), # reference potential + Ea = (0.23, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", + longDesc = u""" +""", + metal = "Pt", + facet = "111", + site = "", + rank = 5, +) + diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/groups.py new file mode 100644 index 0000000000..cf345af1ec --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/groups.py @@ -0,0 +1,110 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/groups" +shortDesc = u"" +longDesc = u""" + + *1 *1-*3H + | + *3H..*4OH2 + *e- ----> + *4OH2 + ~*2~ ~*2~~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m3) * 1 +so k should be in (m3/mol/s). +""" + +template(reactants=["Adsorbate", "H3O"], products=["Reduced","Surface_Site","water"], ownReverse=False) + +reverse = "Surface_Proton_Electron_Oxidaion_Alpha_vdW_Heyrovsky" + +reactantNum = 2 +productNum = 3 +allowChargedSpecies = True +electrons = -1 + +recipe(actions=[ + ['BREAK_BOND','*3', 0, '*4'], + ['LOSE_CHARGE', '*3', 1], + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*1', 1, '*3'], +]) + +entry( + index = 1, + label = "Adsorbate", + group = +""" +1 *1 R u0 {2,S} +2 *2 Xo u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "H3O", + group = +""" +1 H u0 p0 c0 {3,S} +2 H u0 p0 c0 {3,S} +3 *4 O u0 p2 c0 {1,S} {2,S} +4 *3 H+ u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 3, + label = "Electron", + group = +""" +1 * e u0 p0 c-1 +""", + kinetics = None, +) + +entry( + index = 4, + label = "CX", + group = +""" +1 *1 C u0 {2,S} +2 *2 Xo u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "OX", + group = +""" +1 *1 O u0 {2,S} +2 *2 Xo u0 {1,S} +""", + kinetics = None, +) + + +entry( + index = 6, + label = "NX", + group = +""" +1 *1 N u0 {2,S} +2 *2 Xo u0 {1,S} +""", + kinetics = None, +) + +tree( +""" +L1: Adsorbate + L2: CX + L2: OX + L2: NX + +L1: H3O +""" +) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/rules.py new file mode 100644 index 0000000000..67a06429f2 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/rules.py @@ -0,0 +1,26 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Alpha/rules" +shortDesc = u"" +longDesc = u""" +Surface adsorption of a single radical forming a single bond to the surface site +""" + +# entry( +# index = 1, +# label = "Adsorbate;Proton;Electron", +# kinetics = SurfaceChargeTransfer( +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff, 0 default +# V0 = None, # Reference potential +# Ea = (15, 'kJ/mol'), # activation energy at the reversible potential +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# rank = 0, +# shortDesc = u"""Default""", +# longDesc = u"""https://doi.org/10.1021/jp4100608""" +# ) + diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/training/dictionary.txt b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/training/dictionary.txt new file mode 100644 index 0000000000..e0da28a5bb --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/training/dictionary.txt @@ -0,0 +1,52 @@ +H3O +1 H u0 p0 c0 {3,S} +2 H u0 p0 c0 {3,S} +3 *4 O u0 p2 c0 {1,S} {2,S} +4 *3 H u0 p0 c+1 + +H2O +1 H u0 p0 c0 {3,S} +2 H u0 p0 c0 {3,S} +3 *4 O u0 p2 c0 {1,S} {2,S} + +e +1 * e u0 p0 c-1 + +CH3X +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} + +CH4X +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 + +NH2X +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} + +NH3X +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 + +HOX +1 *1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} + +H2OX +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *3 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/training/reactions.py new file mode 100644 index 0000000000..7ec6fcaf34 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/training/reactions.py @@ -0,0 +1,102 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Alpha/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" + +# entry( +# index = 1, +# label = "CH3X + H <=> CH4X", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.12, # charge transfer coeff +# A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.51, 'V'), # reference potential +# Ea = (0.89, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""", +# longDesc = u""" +# """, +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +entry( + index = 1, + label = "NH2X + H3O <=> NH3X + H2O", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.44, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.5, 'V'), # reference potential + Ea = (0.19, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", + longDesc = u""" +""", + metal = "Pt", + facet = "111", + site = "", + rank = 5, +) + +# entry( +# index = 2, +# label = "HOX + H <=> H2OX", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.07, # charge transfer coeff +# A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.39, 'V'), # reference potential +# Ea = (0.14, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""", +# longDesc = u""" +# """, +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +entry( + index = 2, + label = "HOX + H3O <=> H2OX + H2O", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.11, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (0.05, 'V'), # reference potential + Ea = (0.04, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", + longDesc = u""" +""", + metal = "Pt", + facet = "111", + site = "", + rank = 5, +) + diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/groups.py new file mode 100644 index 0000000000..34dd19a3d7 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/groups.py @@ -0,0 +1,215 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Alpha_Heyrosky/groups" +shortDesc = u"" +longDesc = u""" + + *1 *1-*3H + || + *3H..*4OH2 + *e- ----> | + *4OH2 + ~*2~ ~*2~~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m3) * 1 +so k should be in (m3/mol/s). +""" + +template(reactants=["Adsorbate", "H3O"], products=["Reduced", "water"], ownReverse=False) + +reverse = "Surface_Proton_Electron_Oxidation_Alpha" + +reactantNum = 2 +productNum = 2 +allowChargedSpecies = True +electrons = -1 + +recipe(actions=[ + ['BREAK_BOND','*3', 0, '*4'], + ['LOSE_CHARGE', '*3', 1], + ['CHANGE_BOND', '*1', -1, '*2'], + ['FORM_BOND', '*1', 1, '*3'], +]) + +entry( + index = 1, + label = "Adsorbate", + group = +""" +1 *1 R!H u0 {2,[D,T,Q]} +2 *2 X u0 {1,[D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 2, + label = "H3O", + group = +""" +1 H u0 p0 c0 {3,S} +2 H u0 p0 c0 {3,S} +3 *4 O u0 p2 c0 {1,S} {2,S} +4 *3 H+ u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 4, + label = "CX", + group = +""" +1 *1 C u0 {2,[D,T,Q]} +2 *2 X u0 {1,[D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 5, + label = "CTX", + group = +""" +1 *1 C u0 {2,T} +2 *2 X u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 6, + label = "HCX", + group = +""" +1 *1 C u0 {2,T} {3,S} +2 *2 X u0 {1,T} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "C=X", + group = +""" +1 *1 C u0 {2,D} +2 *2 X u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 8, + label = "H2C=X", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 *2 X u0 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "O=C=X", + group = +""" +1 *1 C u0 {2,D} {3,D} +2 *2 X u0 {1,D} +3 O2d u0 {1,D} +""", + kinetics = None, +) + + +entry( + index = 10, + label = "OX", + group = +""" +1 *1 O u0 {2,D} +2 *2 X u0 {1,D} +""", + kinetics = None, +) + + +entry( + index = 11, + label = "NX", + group = +""" +1 *1 N u0 {2,[D,T]} +2 *2 X u0 {1,[D,T]} +""", + kinetics = None, +) + +entry( + index = 12, + label = "NTX", + group = +""" +1 *1 N u0 {2,T} +2 *2 X u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 13, + label = "N=X", + group = +""" +1 *1 N u0 {2,D} +2 *2 X u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 14, + label = "HN=X", + group = +""" +1 *1 N u0 {2,D} {3,S} +2 *2 X u0 {1,D} +3 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 15, + label = "N-N=X", + group = +""" +1 *1 N u0 {2,D} {3,S} +2 *2 X u0 {1,D} +3 N u0 {1,S} +""", + kinetics = None, +) + +tree( +""" +L1: Adsorbate + L2: CX + L3: CTX + L4: HCX + L3: C=X + L4: O=C=X + L4: H2C=X + L2: OX + L2: NX + L3: NTX + L3: N=X + L4: HN=X + L4: N-N=X + +L1: H3O +""" +) \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/rules.py new file mode 100644 index 0000000000..67a06429f2 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/rules.py @@ -0,0 +1,26 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Alpha/rules" +shortDesc = u"" +longDesc = u""" +Surface adsorption of a single radical forming a single bond to the surface site +""" + +# entry( +# index = 1, +# label = "Adsorbate;Proton;Electron", +# kinetics = SurfaceChargeTransfer( +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff, 0 default +# V0 = None, # Reference potential +# Ea = (15, 'kJ/mol'), # activation energy at the reversible potential +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# rank = 0, +# shortDesc = u"""Default""", +# longDesc = u"""https://doi.org/10.1021/jp4100608""" +# ) + diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/training/dictionary.txt b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/training/dictionary.txt new file mode 100644 index 0000000000..39c3e467ad --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/training/dictionary.txt @@ -0,0 +1,75 @@ +H3O +1 H u0 p0 c0 {3,S} +2 H u0 p0 c0 {3,S} +3 *4 O u0 p2 c0 {1,S} {2,S} +4 *3 H u0 p0 c+1 + +H2O +1 H u0 p0 c0 {3,S} +2 H u0 p0 c0 {3,S} +3 *4 O u0 p2 c0 {1,S} {2,S} + +e +1 * e u0 p0 c-1 + +NX +1 *1 N u0 p1 c0 {2,T} +2 *2 X u0 p0 c0 {1,T} + +HNX +1 *1 N u0 p1 c0 {2,D} {3,S} +2 *2 X u0 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} + +HNX_p +1 *1 N u0 p1 c0 {2,D} {3,S} +2 *2 X u0 p0 c0 {1,D} +3 *3 H u0 p0 c0 {1,S} + +H2NX +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 X u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CX +1 *1 C u0 p0 c0 {2,Q} +2 *2 X u0 p0 c0 {1,Q} + +CHX +1 *1 C u0 p0 c0 {2,T} {3,S} +2 *2 X u0 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +CHX_p +1 *1 C u0 p0 c0 {2,T} {3,S} +2 *2 X u0 p0 c0 {1,T} +3 *3 H u0 p0 c0 {1,S} + +CH2X +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 X u0 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH2X_p +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 X u0 p0 c0 {1,D} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH3X +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 X u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +OX +1 *1 O u0 p2 c0 {2,D} +2 *2 X u0 p0 c0 {1,D} + +HOX +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 X u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/training/reactions.py new file mode 100644 index 0000000000..299a4be609 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/training/reactions.py @@ -0,0 +1,120 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Alpha/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" + +entry( + index = 1, + label = "CX + H3O <=> CHX_p + H2O", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.06, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.5, 'V'), # reference potential + Ea = (0.13, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", + longDesc = u"""Heyrovsky""", + metal = "Pt", + facet = "111", + site = "", + rank = 5, +) + +entry( + index = 2, + label = "CHX + H3O <=> CH2X_p + H2O", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.05, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.5, 'V'), # reference potential + Ea = (0.53, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", + longDesc = u"""Heyrovsky""", + metal = "Pt", + facet = "111", + site = "", + rank = 5, +) + +entry( + index = 3, + label = "NX + H3O <=> HNX_p + H2O", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.07, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.5, 'V'), # reference potential + Ea = (0.09, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", + longDesc = u"""Heyrovsky""", + metal = "Pt", + facet = "111", + site = "", + rank = 5, +) + + +entry( + index = 4, + label = "HNX + H3O <=> H2NX + H2O", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.64, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.5, 'V'), # reference potential + Ea = (0.43, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", + longDesc = u"""Heyrovsky""", + metal = "Pt", + facet = "111", + site = "", + rank = 5, +) + +entry( + index = 5, + label = "OX + H3O <=> HOX + H2O", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.02, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.5, 'V'), # reference potential + Ea = (0.03, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", + longDesc = u"""Heyrovsky""", + metal = "Pt", + facet = "111", + site = "", + rank = 5, +) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/groups.py new file mode 100644 index 0000000000..5b0e8ad71d --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/groups.py @@ -0,0 +1,96 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Alpha_vdW/groups" +shortDesc = u"" +longDesc = u""" + + *1 *1-*3H + | + *3H+ + *e- ----> : + ~*2~ ~*2~~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m3) * 1 +so k should be in (m3/mol/s). +""" + +template(reactants=["Adsorbate", "Proton"], products=["Reduced"], ownReverse=False) + +reverse = "Surface_Proton_Electron_Oxidation_Alpha_vdW" + +reactantNum = 2 +productNum = 1 +allowChargedSpecies = True +electrons = -1 + +recipe(actions=[ + ['LOSE_CHARGE', '*3', 1], + ['CHANGE_BOND', '*1', -1, '*2'], + ['FORM_BOND', '*1', 1, '*3'], +]) + +entry( + index = 1, + label = "Adsorbate", + group = +""" +1 *1 R u0 {2,S} +2 *2 X u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Proton", + group = +""" +1 *3 H+ u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 4, + label = "CX", + group = +""" +1 *1 C u0 {2,S} +2 *2 X u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "OX", + group = +""" +1 *1 O u0 {2,S} +2 *2 X u0 {1,S} +""", + kinetics = None, +) + + +entry( + index = 6, + label = "NX", + group = +""" +1 *1 N u0 {2,S} +2 *2 X u0 {1,S} +""", + kinetics = None, +) + +tree( +""" +L1: Adsorbate + L2: CX + L2: OX + L2: NX + +L1: Proton +""" +) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/rules.py new file mode 100644 index 0000000000..67a06429f2 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/rules.py @@ -0,0 +1,26 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Alpha/rules" +shortDesc = u"" +longDesc = u""" +Surface adsorption of a single radical forming a single bond to the surface site +""" + +# entry( +# index = 1, +# label = "Adsorbate;Proton;Electron", +# kinetics = SurfaceChargeTransfer( +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff, 0 default +# V0 = None, # Reference potential +# Ea = (15, 'kJ/mol'), # activation energy at the reversible potential +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# rank = 0, +# shortDesc = u"""Default""", +# longDesc = u"""https://doi.org/10.1021/jp4100608""" +# ) + diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/training/dictionary.txt b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/training/dictionary.txt new file mode 100644 index 0000000000..6b0dfad3c4 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/training/dictionary.txt @@ -0,0 +1,44 @@ +H +1 *3 H u0 p0 c+1 + +e +1 * e u0 p0 c-1 + +CH3X +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} + +CH4X +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 + +HOX +1 *1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} + +H2OX +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *3 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 + +NH2X +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} + +NH3X +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/training/reactions.py new file mode 100644 index 0000000000..de11c47723 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/training/reactions.py @@ -0,0 +1,125 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Alpha/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" + +# entry( +# index = 1, +# label = "CH3X + H <=> CH4X", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.12, # charge transfer coeff +# A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.51, 'V'), # reference potential +# Ea = (0.89, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""", +# longDesc = u""" +# """, +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +entry( + index = 1, + label = "CH3X + H <=> CH4X", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.23, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.5, 'V'), # reference potential + Ea = (0.53, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", + longDesc = u""" +""", + metal = "Pt", + facet = "111", + site = "", + rank = 5, +) + +# entry( +# index = 2, +# label = "HOX + H <=> H2OX", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.07, # charge transfer coeff +# A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.39, 'V'), # reference potential +# Ea = (0.14, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""", +# longDesc = u""" +# """, +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +entry( + index = 2, + label = "HOX + H <=> H2OX", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.11, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.5, 'V'), # reference potential + Ea = (0.12, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", + longDesc = u""" +""", + metal = "Pt", + facet = "111", + site = "", + rank = 5, +) + +entry( + index = 3, + label = "NH2X + H <=> NH3X", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.35, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.5, 'V'), # reference potential + Ea = (0.23, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", + longDesc = u""" +""", + metal = "Pt", + facet = "111", + site = "", + rank = 5, +) + diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/groups.py new file mode 100644 index 0000000000..7d8e1d127a --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/groups.py @@ -0,0 +1,100 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/groups" +shortDesc = u"" +longDesc = u""" + + *1 *1-*3H + | + *3H..*4OH2 + *e- ----> : + *4OH2 + ~*2~ ~*2~~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m3) * 1 +so k should be in (m3/mol/s). +""" + +template(reactants=["Adsorbate", "H3O"], products=["Reduced", "water"], ownReverse=False) + +reverse = "Surface_Proton_Electron_Oxidaion_Alpha_vdW_Heyrovsky" + +reactantNum = 2 +productNum = 2 +allowChargedSpecies = True +electrons = -1 + +recipe(actions=[ + ['BREAK_BOND','*3', 0, '*4'], + ['LOSE_CHARGE', '*3', 1], + ['CHANGE_BOND', '*1', -1, '*2'], + ['FORM_BOND', '*1', 1, '*3'], +]) + +entry( + index = 1, + label = "Adsorbate", + group = +""" +1 *1 R u0 {2,S} +2 *2 X u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "H3O", + group = +""" +1 H u0 p0 c0 {3,S} +2 H u0 p0 c0 {3,S} +3 *4 O u0 p2 c0 {1,S} {2,S} +4 *3 H+ u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 4, + label = "CX", + group = +""" +1 *1 C u0 {2,S} +2 *2 X u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "OX", + group = +""" +1 *1 O u0 {2,S} +2 *2 X u0 {1,S} +""", + kinetics = None, +) + + +entry( + index = 6, + label = "NX", + group = +""" +1 *1 N u0 {2,S} +2 *2 X u0 {1,S} +""", + kinetics = None, +) + +tree( +""" +L1: Adsorbate + L2: CX + L2: OX + L2: NX + +L1: H3O +""" +) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/rules.py new file mode 100644 index 0000000000..67a06429f2 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/rules.py @@ -0,0 +1,26 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Alpha/rules" +shortDesc = u"" +longDesc = u""" +Surface adsorption of a single radical forming a single bond to the surface site +""" + +# entry( +# index = 1, +# label = "Adsorbate;Proton;Electron", +# kinetics = SurfaceChargeTransfer( +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff, 0 default +# V0 = None, # Reference potential +# Ea = (15, 'kJ/mol'), # activation energy at the reversible potential +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# rank = 0, +# shortDesc = u"""Default""", +# longDesc = u"""https://doi.org/10.1021/jp4100608""" +# ) + diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/training/dictionary.txt b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/training/dictionary.txt new file mode 100644 index 0000000000..e0da28a5bb --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/training/dictionary.txt @@ -0,0 +1,52 @@ +H3O +1 H u0 p0 c0 {3,S} +2 H u0 p0 c0 {3,S} +3 *4 O u0 p2 c0 {1,S} {2,S} +4 *3 H u0 p0 c+1 + +H2O +1 H u0 p0 c0 {3,S} +2 H u0 p0 c0 {3,S} +3 *4 O u0 p2 c0 {1,S} {2,S} + +e +1 * e u0 p0 c-1 + +CH3X +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} + +CH4X +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 + +NH2X +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} + +NH3X +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 + +HOX +1 *1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} + +H2OX +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *3 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/training/reactions.py new file mode 100644 index 0000000000..7ec6fcaf34 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/training/reactions.py @@ -0,0 +1,102 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Alpha/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" + +# entry( +# index = 1, +# label = "CH3X + H <=> CH4X", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.12, # charge transfer coeff +# A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.51, 'V'), # reference potential +# Ea = (0.89, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""", +# longDesc = u""" +# """, +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +entry( + index = 1, + label = "NH2X + H3O <=> NH3X + H2O", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.44, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.5, 'V'), # reference potential + Ea = (0.19, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", + longDesc = u""" +""", + metal = "Pt", + facet = "111", + site = "", + rank = 5, +) + +# entry( +# index = 2, +# label = "HOX + H <=> H2OX", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# alpha = 0.07, # charge transfer coeff +# A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff +# V0 = (0.39, 'V'), # reference potential +# Ea = (0.14, 'eV/molecule'), # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""", +# longDesc = u""" +# """, +# metal = "Pt", +# facet = "111", +# site = "", +# rank = 5, +# ) + +entry( + index = 2, + label = "HOX + H3O <=> H2OX + H2O", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.11, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (0.05, 'V'), # reference potential + Ea = (0.04, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", + longDesc = u""" +""", + metal = "Pt", + facet = "111", + site = "", + rank = 5, +) + diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/groups.py new file mode 100644 index 0000000000..8258f5bb7d --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/groups.py @@ -0,0 +1,128 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Beta/groups" +shortDesc = u"" +longDesc = u""" + + *1 *1-*4H + || | + *2 + *4H+ + *e- ----> *2 + | || + ~*3~ ~*3~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m3) * 1 +so k should be in (m3/mol/s). +""" + +template(reactants=["Adsorbate", "Proton"], products=["Reduced"], ownReverse=False) + +reverse = "Surface_Proton_Electron_Oxidation_Beta" + +reactantNum = 2 +productNum = 1 +allowChargedSpecies = True +electrons = -1 + +recipe(actions=[ + ['LOSE_CHARGE', '*4', 1], + ['CHANGE_BOND', '*1', -1, '*2'], + ['CHANGE_BOND', '*2', 1, '*3'], + ['FORM_BOND', '*1', 1, '*4'], +]) + +entry( + index = 1, + label = "Adsorbate", + group = +""" +1 *1 R!H u0 {2,[D,T]} +2 *2 R!H u0 {1,[D,T]} {3,[S,D]} +3 *3 X u0 {2,[S,D]} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Proton", + group = +""" +1 *4 H+ u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 3, + label = "Electron", + group = +""" +1 * e u0 p0 c-1 +""", + kinetics = None, +) + +entry( + index = 4, + label = "CRX", + group = +""" +1 *1 C u0 {2,[D,T]} +2 *2 R!H u0 {1,[D,T]} {3,[S,D]} +3 *3 X u0 {2,[S,D]} +""", + kinetics = None, +) + +entry( + index = 5, + label = "NRX", + group = +""" +1 *1 N u0 {2,[D,T]} +2 *2 R!H u0 {1,[D,T]} {3,[S,D]} +3 *3 X u0 {2,[S,D]} +""", + kinetics = None, +) + + +entry( + index = 6, + label = "ORX", + group = +""" +1 *1 O u0 {2,D} +2 *2 R!H u0 {1,D} {3,[S,D]} +3 *3 X u0 {2,[S,D]} +""", + kinetics = None, +) + +entry( + index = 7, + label = "HN=N-X", + group = +""" +1 *1 N u0 {2,D} {4,S} +2 *2 N u0 {1,D} {3,S} +3 *3 X u0 {2,S} +4 H u0 {1,S} +""", + kinetics = None, +) + + +tree( +""" +L1: Adsorbate + L2: CRX + L2: ORX + L2: NRX + L3: HN=N-X + +L1: Proton +""" +) \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/rules.py new file mode 100644 index 0000000000..4eb2ef5447 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/rules.py @@ -0,0 +1,26 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Beta/rules" +shortDesc = u"" +longDesc = u""" +Surface adsorption of a single radical forming a single bond to the surface site +""" + +entry( + index = 1, + label = "Adsorbate;Proton", + kinetics = SurfaceChargeTransfer( + alpha = 0.50, + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff, 0 default + V0 = None, # Reference potential + Ea = (50, 'kJ/mol'), # activation energy at the reversible potential + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/dictionary.txt b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/dictionary.txt new file mode 100644 index 0000000000..1e25da5418 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/dictionary.txt @@ -0,0 +1,11 @@ +H +1 *4 H u0 p0 c+1 + +e +1 *5 e u0 p0 c-1 + +HNNX +1 *1 N u0 p1 {2,D} {4,S} +2 *2 N u0 p1 {1,D} {3,S} +3 *3 X u0 p0 {2,S} +4 H u0 p0 {1,S} \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/reactions.py new file mode 100644 index 0000000000..d778562677 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/reactions.py @@ -0,0 +1,32 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Beta/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" + +# entry( +# index = 1, +# label = "HNNX + H <=> H2NNX", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# a = 0.5, # charge transfer coeff +# A = (1.0e10, 'm^3/(mol*s)'), # pre-exponential factor +# n = 0, # temperature coeff +# V0 = (0, 'V') # reference potential +# Ea = (40, 'kJ/mol') # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""Default""", +# longDesc = u""" +# David made it up as example +# """, +# metal = "Pt", +# facet = "111", +# site = "" +# ) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/groups.py new file mode 100644 index 0000000000..f015fe7ea9 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/groups.py @@ -0,0 +1,238 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Beta_Dissociation/groups" +shortDesc = u"" +longDesc = u""" + + *1 + | + *2 + *4H+ + *e- ----> *2 + *1-*4 + | || + ~*3~ ~*3~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m3) * 1 +so k should be in (m3/mol/s). +""" + +template(reactants=["Adsorbate", "Proton"], products=["Reduced", "Adsorbate1"], ownReverse=False) + +reverse = "Surface_Proton_Electron_Oxidation_Beta_Dissociation" + +reactantNum = 2 +productNum = 2 +allowChargedSpecies = True +electrons = -1 + +recipe(actions=[ + ['LOSE_CHARGE', '*4', 1], + ['BREAK_BOND', '*1', 1, '*2'], + ['CHANGE_BOND', '*2', 1, '*3'], + ['FORM_BOND', '*1', 1, '*4'], +]) + +entry( + index = 1, + label = "Adsorbate", + group = +""" +1 *1 R!H u0 {2,S} +2 *2 R!H u0 {1,S} {3,[S,D,T]} +3 *3 X u0 {2,[S,D,T]} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Proton", + group = +""" +1 *4 H+ u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 4, + label = "CRX", + group = +""" +1 *1 C u0 {2,S} +2 *2 R!H u0 {1,S} {3,[S,D,T]} +3 *3 X u0 {2,[S,D,T]} +""", + kinetics = None, +) + +entry( + index = 5, + label = "CCX", + group = +""" +1 *1 C u0 {2,S} +2 *2 C u0 {1,S} {3,[S,D,T]} +3 *3 X u0 {2,[S,D,T]} +""", + kinetics = None, +) + +entry( + index = 6, + label = "COX", + group = +""" +1 *1 C u0 {2,S} +2 *2 O u0 {1,S} {3,S} +3 *3 X u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "CNX", + group = +""" +1 *1 C u0 {2,S} +2 *2 N u0 {1,S} {3,[S,D]} +3 *3 X u0 {2,[S,D]} +""", + kinetics = None, +) + + +entry( + index = 8, + label = "NRX", + group = +""" +1 *1 N u0 {2,S} +2 *2 R!H u0 {1,S} {3,[S,D,T]} +3 *3 X u0 {2,[S,D,T]} +""", + kinetics = None, +) + +entry( + index = 9, + label = "NNX", + group = +""" +1 *1 N u0 {2,S} +2 *2 N u0 {1,S} {3,[S,D]} +3 *3 X u0 {2,[S,D]} +""", + kinetics = None, +) + +entry( + index = 10, + label = "NOX", + group = +""" +1 *1 N u0 {2,S} +2 *2 O u0 {1,S} {3,S} +3 *3 X u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 11, + label = "NCX", + group = +""" +1 *1 N u0 {2,S} +2 *2 C u0 {1,S} {3,[S,D,T]} +3 *3 X u0 {2,[S,D,T]} +""", + kinetics = None, +) + + + +entry( + index = 12, + label = "ORX", + group = +""" +1 *1 O u0 {2,S} +2 *2 R!H u0 {1,S} {3,[S,D,T]} +3 *3 X u0 {2,[S,D,T]} +""", + kinetics = None, +) + +entry( + index = 13, + label = "OCX", + group = +""" +1 *1 O u0 {2,S} +2 *2 C u0 {1,S} {3,[S,D,T]} +3 *3 X u0 {2,[S,D,T]} +""", + kinetics = None, +) + +entry( + index = 14, + label = "OOX", + group = +""" +1 *1 O u0 {2,S} +2 *2 O u0 {1,S} {3,S} +3 *3 X u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 15, + label = "ONX", + group = +""" +1 *1 O u0 {2,S} +2 *2 N u0 {1,S} {3,[S,D]} +3 *3 X u0 {2,[S,D]} +""", + kinetics = None, +) + +entry( + index = 16, + label = "H2N-N-X", + group = +""" +1 *1 N u0 {2,S} {4,S} {5,S} +2 *2 N u0 {1,S} {3,S} +3 *3 X u0 {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +""", + kinetics = None, +) + + +tree( +""" +L1: Adsorbate + L2: CRX + L3: CCX + L3: COX + L3: CNX + L2: ORX + L3: OCX + L3: OOX + L3: ONX + L2: NRX + L3: NCX + L3: NOX + L3: NNX + L4: H2N-N-X + +L1: Proton +""" +) \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/rules.py new file mode 100644 index 0000000000..64a19bb210 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/rules.py @@ -0,0 +1,152 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton__Reduction_Beta/rules" +shortDesc = u"" +longDesc = u""" +Surface adsorption of a single radical forming a single bond to the surface site +""" + +# entry( +# index = 0, +# label = "Adsorbate;Proton", +# kinetics = SurfaceChargeTransfer( +# alpha = 0.25, +# A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff, 0 default +# V0 = None, # Reference potential +# Ea = (100, 'kJ/mol'), # activation energy at the reversible potential +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# rank = 0, +# shortDesc = u"""Default""", +# longDesc = u"""""" +# ) + +entry( + index = 1, + label = "COX;Proton", + kinetics = SurfaceChargeTransfer( + alpha = 0.25, + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff, 0 default + V0 = None, # Reference potential + Ea = (40, 'kJ/mol'), # activation energy at the reversible potential + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) + +entry( + index = 2, + label = "OCX;Proton", + kinetics = SurfaceChargeTransfer( + alpha = 0.25, + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff, 0 default + V0 = None, # Reference potential + Ea = (20, 'kJ/mol'), # activation energy at the reversible potential + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) + +entry( + index = 3, + label = "OOX;Proton", + kinetics = SurfaceChargeTransfer( + alpha = 0.25, + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff, 0 default + V0 = None, # Reference potential + Ea = (10, 'kJ/mol'), # activation energy at the reversible potential + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) + +entry( + index = 4, + label = "CCX;Proton", + kinetics = SurfaceChargeTransfer( + alpha = 0.25, + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff, 0 default + V0 = None, # Reference potential + Ea = (40, 'kJ/mol'), # activation energy at the reversible potential + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) + +entry( + index = 5, + label = "NNX;Proton", + kinetics = SurfaceChargeTransfer( + alpha = 0.25, + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff, 0 default + V0 = None, # Reference potential + Ea = (10, 'kJ/mol'), # + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) + +entry( + index = 6, + label = "NOX;Proton", + kinetics = SurfaceChargeTransfer( + alpha = 0.25, + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff, 0 default + V0 = None, # Reference potential + Ea = (20, 'kJ/mol'), # + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) + +entry( + index = 7, + label = "ONX;Proton", + kinetics = SurfaceChargeTransfer( + alpha = 0.25, + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff, 0 default + V0 = None, # Reference potential + Ea = (20, 'kJ/mol'), # + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/dictionary.txt b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/dictionary.txt new file mode 100644 index 0000000000..1e25da5418 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/dictionary.txt @@ -0,0 +1,11 @@ +H +1 *4 H u0 p0 c+1 + +e +1 *5 e u0 p0 c-1 + +HNNX +1 *1 N u0 p1 {2,D} {4,S} +2 *2 N u0 p1 {1,D} {3,S} +3 *3 X u0 p0 {2,S} +4 H u0 p0 {1,S} \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/reactions.py new file mode 100644 index 0000000000..d778562677 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/reactions.py @@ -0,0 +1,32 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Beta/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" + +# entry( +# index = 1, +# label = "HNNX + H <=> H2NNX", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# a = 0.5, # charge transfer coeff +# A = (1.0e10, 'm^3/(mol*s)'), # pre-exponential factor +# n = 0, # temperature coeff +# V0 = (0, 'V') # reference potential +# Ea = (40, 'kJ/mol') # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""Default""", +# longDesc = u""" +# David made it up as example +# """, +# metal = "Pt", +# facet = "111", +# site = "" +# ) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/groups.py new file mode 100644 index 0000000000..6fa0983ea3 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/groups.py @@ -0,0 +1,78 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/groups" +shortDesc = u"" +longDesc = u""" + + *1 + | + *2 -- *4 + *6H+ + *e- ----> *2 = *4 + *1-*6 + ~*5~ + | | | + ~*3~ ~*5~ ~*3~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m3) * 1 +so k should be in (m3/mol/s). +""" + +template(reactants=["Adsorbate", "Proton"], products=["Reduced", "Adsorbate1","P3"], ownReverse=False) + +reverse = "Surface_Proton_Electron_Oxidation_Beta_Association_Bidentate" + +reactantNum = 2 +productNum = 3 +allowChargedSpecies = True +electrons = -1 + +recipe(actions=[ + ['LOSE_CHARGE', '*6', 1], + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*1', 1, '*6'], + ['BREAK_BOND', '*4', 1, '*5'], + ['CHANGE_BOND', '*2', 1, '*4'], +]) + +entry( + index = 1, + label = "Adsorbate", + group = +""" +1 *1 R!H u0 {2,S} +2 *2 R!H u0 {1,S} {3,[S,D]} {4,[S,D]} +3 *3 X u0 {2,[S,D]} +4 *4 R!H u0 {2,[S,D]} {5,S} +5 *5 X u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Proton", + group = +""" +1 *6 H+ u0 p0 c+1 +""", + kinetics = None, +) + +tree( +""" +L1: Adsorbate + +L1: Proton +""" +) + +forbidden( + label = "Xo", + group = +""" +1 *5 Xo u0 +""", + shortDesc = u"""""", + longDesc = +u""" +""", +) \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/rules.py new file mode 100644 index 0000000000..2c0e4e6e40 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/rules.py @@ -0,0 +1,26 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Beta_Dissocation_Bidentate/rules" +shortDesc = u"" +longDesc = u""" +Surface adsorption of a single radical forming a single bond to the surface site +""" + +entry( + index = 0, + label = "Adsorbate;Proton", + kinetics = SurfaceChargeTransfer( + alpha = 0.25, + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff, 0 default + V0 = None, # Reference potential + Ea = (20, 'kJ/mol'), # activation energy at the reversible potential + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/training/dictionary.txt b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/training/dictionary.txt new file mode 100644 index 0000000000..1e25da5418 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/training/dictionary.txt @@ -0,0 +1,11 @@ +H +1 *4 H u0 p0 c+1 + +e +1 *5 e u0 p0 c-1 + +HNNX +1 *1 N u0 p1 {2,D} {4,S} +2 *2 N u0 p1 {1,D} {3,S} +3 *3 X u0 p0 {2,S} +4 H u0 p0 {1,S} \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/training/reactions.py new file mode 100644 index 0000000000..d778562677 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/training/reactions.py @@ -0,0 +1,32 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Beta/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" + +# entry( +# index = 1, +# label = "HNNX + H <=> H2NNX", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# a = 0.5, # charge transfer coeff +# A = (1.0e10, 'm^3/(mol*s)'), # pre-exponential factor +# n = 0, # temperature coeff +# V0 = (0, 'V') # reference potential +# Ea = (40, 'kJ/mol') # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""Default""", +# longDesc = u""" +# David made it up as example +# """, +# metal = "Pt", +# facet = "111", +# site = "" +# ) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/groups.py new file mode 100644 index 0000000000..6411a516c5 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/groups.py @@ -0,0 +1,128 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Beta_Radical/groups" +shortDesc = u"" +longDesc = u""" + + *1. *1-*4H + | | + *2 + *4H+ + *e- ----> *2 + | | + ~*3~ ~*3~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m3) * 1 +so k should be in (m3/mol/s). +""" + +template(reactants=["Adsorbate", "Proton", "Electron"], products=["Reduced"], ownReverse=False) + +reverse = "Surface_Proton_Electron_Oxidation_Beta_Radical" + +reactantNum = 3 +productNum = 1 +allowChargedSpecies = True + +recipe(actions=[ + ['LOSE_CHARGE', '*4', 1], + ['LOSE_RADICAL', '*1', '1'], + ['FORM_BOND', '*1', 1, '*4'], +]) + +entry( + index = 1, + label = "Adsorbate", + group = +""" +1 *1 R!H u1 {2,[S,D,T]} +2 *2 R!H u0 {1,[S,D,T]} {3,[S,D,T]} +3 *3 X u0 {2,[S,D,T]} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Proton", + group = +""" +1 *4 H u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 3, + label = "Electron", + group = +""" +1 * e u0 p0 c-1 +""", + kinetics = None, +) + +entry( + index = 4, + label = "CRX", + group = +""" +1 *1 C u1 {2,[S,D,T]} +2 *2 R!H u0 {1,[S,D,T]} {3,[S,D,T]} +3 *3 X u0 {2,[S,D,T]} +""", + kinetics = None, +) + +entry( + index = 5, + label = "NRX", + group = +""" +1 *1 N u1 {2,[S,D,T]} +2 *2 R!H u0 {1,[S,D,T]} {3,[S,D,T]} +3 *3 X u0 {2,[S,D,T]} +""", + kinetics = None, +) + + +entry( + index = 6, + label = "ORX", + group = +""" +1 *1 O u1 {2,S} +2 *2 R!H u0 {1,S} {3,[S,D]} +3 *3 X u0 {2,[S,D]} +""", + kinetics = None, +) + +entry( + index = 7, + label = "OOX", + group = +""" +1 *1 O u1 {2,S} +2 *2 O u0 {1,S} {3,S} +3 *3 X u0 {2,S} +""", + kinetics = None, +) + + + +tree( +""" +L1: Adsorbate + L2: CRX + L2: ORX + L3: OOX + L2: NRX + +L1: Proton + +L1: Electron +""" +) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/rules.py new file mode 100644 index 0000000000..8766d3949f --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/rules.py @@ -0,0 +1,25 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Beta_Radical/rules" +shortDesc = u"" +longDesc = u""" +Surface adsorption of a single radical forming a single bond to the surface site +""" + +entry( + index = 1, + label = "Adsorbate;Proton", + kinetics = SurfaceChargeTransfer( + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff, 0 default + V0 = None, # Reference potential + Ea = (15, 'kJ/mol'), # activation energy at the reversible potential + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""https://doi.org/10.1021/jp4100608""" +) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/training/dictionary.txt b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/training/dictionary.txt new file mode 100644 index 0000000000..e69de29bb2 diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/training/reactions.py new file mode 100644 index 0000000000..72da081144 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/training/reactions.py @@ -0,0 +1,32 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Beta_Radical/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" + +# entry( +# index = 1, +# label = "OOX + H + e <=> HOOX", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# a = 0.5, # charge transfer coeff +# A = (1.0e10, 'm^3/(mol*s)'), # pre-exponential factor +# n = 0, # temperature coeff +# V0 = (0, 'V') # reference potential +# Ea = (40, 'kJ/mol') # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ne = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""Default""", +# longDesc = u""" +# David made it up as example +# """, +# metal = "Pt", +# facet = "111", +# site = "" +# ) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/groups.py new file mode 100644 index 0000000000..eb4d71ca47 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/groups.py @@ -0,0 +1,127 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Beta_vdW/groups" +shortDesc = u"" +longDesc = u""" + + *1 *1-*4H + || | + *2 + *4H+ + *e- ----> *2 + : | + ~*3~ ~*3~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m3) * 1 +so k should be in (m3/mol/s). +""" + +template(reactants=["Adsorbate", "Proton"], products=["Reduced"], ownReverse=False) + +reverse = "Surface_Proton_Electron_Oxidation_vdW" + +reactantNum = 2 +productNum = 1 +allowChargedSpecies = True +electrons = -1 + +recipe(actions=[ + ['LOSE_CHARGE', '*4', 1], + ['CHANGE_BOND', '*1', -1, '*2'], + ['CHANGE_BOND', '*2', 1, '*3'], + ['FORM_BOND', '*1', 1, '*4'], +]) + +entry( + index = 1, + label = "Adsorbate", + group = +""" +1 *1 R!H u0 {2,[D,T]} +2 *2 R!H u0 {1,[D,T]} +3 *3 Xv u0 +""", + kinetics = None, +) + +entry( + index = 2, + label = "Proton", + group = +""" +1 *4 H+ u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 3, + label = "Electron", + group = +""" +1 * e u0 p0 c-1 +""", + kinetics = None, +) + +entry( + index = 4, + label = "CRX", + group = +""" +1 *1 C u0 {2,[D,T]} +2 *2 R!H u0 {1,[D,T]} +3 *3 Xv u0 +""", + kinetics = None, +) + +entry( + index = 5, + label = "O=C=OX", + group = +""" +1 *1 C u0 {2,D} {3,D} +2 *2 O u0 {1,D} +3 O u0 {1,D} +4 *3 Xv u0 +""", + kinetics = None, +) + +entry( + index = 6, + label = "NRX", + group = +""" +1 *1 N u0 {2,[D,T]} +2 *2 R!H u0 {1,[D,T]} +3 *3 Xv u0 +""", + kinetics = None, +) + +entry( + index = 7, + label = "ORX", + group = +""" +1 *1 O u0 {2,D} +2 *2 R!H u0 {1,D} +3 *3 Xv u0 +""", + kinetics = None, +) + + +tree( +""" +L1: Adsorbate + L2: CRX + L3: O=C=OX + L2: ORX + L2: NRX + +L1: Proton +""" +) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/rules.py new file mode 100644 index 0000000000..c7e036df5d --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/rules.py @@ -0,0 +1,44 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Beta/rules" +shortDesc = u"" +longDesc = u""" +Surface adsorption of a single radical forming a single bond to the surface site +""" + +# entry( +# index = 1, +# label = "Adsorbate;Proton;Electron", +# kinetics = SurfaceChargeTransfer( +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff, 0 default +# V0 = None, # Reference potential +# Ea = (15, 'kJ/mol'), # activation energy at the reversible potential +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# rank = 0, +# shortDesc = u"""Default""", +# longDesc = u"""https://doi.org/10.1021/jp4100608""" +# ) + +# entry( +# index = 2, +# label = "O=C=OX;Proton;Electron", +# kinetics = SurfaceChargeTransfer( +# alpha = 0.25, +# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ +# n = 0, # temperature coeff, 0 default +# V0 = None, # Reference potential +# Ea = (50, 'kJ/mol'), # activation energy at the reversible potential +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# electrons = -1, # electron stochiometric coeff +# ), +# rank = 0, +# shortDesc = u"""Default""", +# longDesc = u"""https://doi.org/10.1021/jp4100608""" +# ) + diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/training/dictionary.txt b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/training/dictionary.txt new file mode 100644 index 0000000000..07438b8829 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/training/dictionary.txt @@ -0,0 +1,29 @@ +H +1 *4 H u0 p0 c+1 + +e +1 * e u0 p0 c-1 + +CO2X +1 *1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +4 *3 X u0 p0 c0 + +CO2HX +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 O u0 p2 c0 {2,D} +4 *4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,S} + +N2X +1 *1 N u0 p1 c0 {2,T} +2 *2 N u0 p1 c0 {1,T} +3 *3 X u0 p0 c0 + +HNNX +1 *1 N u0 p1 c0 {2,D} {3,S} +2 *2 N u0 p1 c0 {1,D} {4,S} +3 *4 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {2,S} \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/training/reactions.py new file mode 100644 index 0000000000..fa4bb51152 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/training/reactions.py @@ -0,0 +1,77 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Beta_vdW/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" + +entry( + index = 1, + label = "CO2X + H <=> CO2HX", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.29, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.19, 'V'), # reference potential + Ea = (1.00, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""", + longDesc = u""" +""", + metal = "Cu", + facet = "111", + site = "", + rank = 5, +) + +entry( + index = 2, + label = "CO2X + H <=> CO2HX", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + alpha = 0.29, # charge transfer coeff + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (-0.50, 'V'), # reference potential + Ea = (0.90, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""", + longDesc = u""" +""", + metal = "Cu", + facet = "111", + site = "", + rank = 5, +) + +entry( + index = 3, + label = "N2X + H <=> HNNX", + degeneracy = 1, + kinetics = SurfaceChargeTransfer( + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff + V0 = (0.0, 'V'), # reference potential + Ea = (1.46, 'eV/molecule'), # activation energy + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + shortDesc = u"""https://pubs.rsc.org/en/content/getauthorversionpdf/c8cy01845f Table 1""", + longDesc = u""" +""", + metal = "Pt", + facet = "111", + site = "", + rank = 5, +) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/groups.py new file mode 100644 index 0000000000..6693113ff7 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/groups.py @@ -0,0 +1,78 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Bidentate/groups" +shortDesc = u"" +longDesc = u""" + + *1 *6H-*1 + || | + *2 + *4 + *6H+ + *e- <---> *2 -- *4 + || || || | +~*3~ ~*5~ ~*3~ ~*5~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m3) * 1 +so k should be in (m3/mol/s). +""" + +template(reactants=["Adsorbate1","Adsorbate2","Proton"], products=["Reduced"], ownReverse=False) + +reverse = "Surface_Proton_Electron_Oxidation_Bidentate" + +reactantNum = 3 +productNum = 1 +allowChargedSpecies = True +electrons = -1 + +recipe(actions=[ + ['LOSE_CHARGE', '*6', 1], + ['CHANGE_BOND', '*1', -1, '*2'], + ['FORM_BOND', '*1', 1, '*6'], + ['CHANGE_BOND', '*4', -1, '*5'], + ['FORM_BOND', '*4', 1, '*2'], +]) + + +entry( + index = 1, + label = "Adsorbate1", + group = +""" +1 *1 R!H u0 {2,[D,T]} +2 *2 R!H u0 {1,[D,T]} {3,[S,D]} +3 *3 X u0 {2,[S,D]} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Adsorbate2", + group = +""" +1 *4 R!H u0 {2,[D,T,Q]} +2 *5 X u0 {1,[D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 3, + label = "Proton", + group = +""" +1 *6 H+ u0 p0 c+1 +""", + kinetics = None, +) + +tree( +""" +L1: Adsorbate1 + +L1: Adsorbate2 + +L1: Proton +""" +) \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/rules.py new file mode 100644 index 0000000000..0c3a436d7b --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/rules.py @@ -0,0 +1,26 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Beta/rules" +shortDesc = u"" +longDesc = u""" +Surface adsorption of a single radical forming a single bond to the surface site +""" + +entry( + index = 1, + label = "Adsorbate1;Adsorbate2;Proton", + kinetics = SurfaceChargeTransfer( + alpha = 0.25, + A = (2.5e15, 'm^5/(mol^2*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff, 0 default + V0 = None, # Reference potential + Ea = (50, 'kJ/mol'), # activation energy at the reversible potential + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/training/dictionary.txt b/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/training/dictionary.txt new file mode 100644 index 0000000000..1e25da5418 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/training/dictionary.txt @@ -0,0 +1,11 @@ +H +1 *4 H u0 p0 c+1 + +e +1 *5 e u0 p0 c-1 + +HNNX +1 *1 N u0 p1 {2,D} {4,S} +2 *2 N u0 p1 {1,D} {3,S} +3 *3 X u0 p0 {2,S} +4 H u0 p0 {1,S} \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/training/reactions.py new file mode 100644 index 0000000000..266049d9e7 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/training/reactions.py @@ -0,0 +1,32 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Beta/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" + +# entry( +# index = 1, +# label = "HNNX + H + e <=> H2NNX", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# a = 0.5, # charge transfer coeff +# A = (1.0e10, 'm^3/(mol*s)'), # pre-exponential factor +# n = 0, # temperature coeff +# V0 = (0, 'V') # reference potential +# Ea = (40, 'kJ/mol') # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ne = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""Default""", +# longDesc = u""" +# David made it up as example +# """, +# metal = "Pt", +# facet = "111", +# site = "" +# ) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/groups.py new file mode 100644 index 0000000000..ecc66c7301 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/groups.py @@ -0,0 +1,79 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Bidentate_Adsorption/groups" +shortDesc = u"" +longDesc = u""" + + *1 + || + *2 *6H + || | + *3 + + *6H+ + *e- <---> *3 == *2 -- *1 + | | | +~*4~ ~*5~ ~*4~ ~*5~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m3) * 1 +so k should be in (m3/mol/s). +""" + +template(reactants=["Adsorbate1","Adsorbate2","Proton"], products=["Reduced"], ownReverse=False) + +reverse = "Surface_Proton_Electron_Oxidation_Bidentate_Desorption" + +reactantNum = 3 +productNum = 1 +allowChargedSpecies = True +electrons = -1 + +recipe(actions=[ + ['LOSE_CHARGE', '*6', 1], + ['CHANGE_BOND', '*1', -1, '*2'], + ['FORM_BOND', '*2', 1, '*6'], + ['FORM_BOND', '*1', 1, '*5'], +]) + + +entry( + index = 1, + label = "Adsorbate1", + group = +""" +1 *1 R!H u0 {2,D} +2 *2 R!H u0 {1,D} {3,[S,D]} +3 *3 R!H u0 {2,[S,D]} {4,[S,D]} +4 *4 X u0 {3,[S,D]} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Adsorbate2", + group = +""" +2 *5 Xv u0 +""", + kinetics = None, +) + +entry( + index = 3, + label = "Proton", + group = +""" +1 *6 H+ u0 p0 c+1 +""", + kinetics = None, +) + +tree( +""" +L1: Adsorbate1 + +L1: Adsorbate2 + +L1: Proton +""" +) \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/rules.py new file mode 100644 index 0000000000..0c3a436d7b --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/rules.py @@ -0,0 +1,26 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Beta/rules" +shortDesc = u"" +longDesc = u""" +Surface adsorption of a single radical forming a single bond to the surface site +""" + +entry( + index = 1, + label = "Adsorbate1;Adsorbate2;Proton", + kinetics = SurfaceChargeTransfer( + alpha = 0.25, + A = (2.5e15, 'm^5/(mol^2*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff, 0 default + V0 = None, # Reference potential + Ea = (50, 'kJ/mol'), # activation energy at the reversible potential + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/training/dictionary.txt b/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/training/dictionary.txt new file mode 100644 index 0000000000..1e25da5418 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/training/dictionary.txt @@ -0,0 +1,11 @@ +H +1 *4 H u0 p0 c+1 + +e +1 *5 e u0 p0 c-1 + +HNNX +1 *1 N u0 p1 {2,D} {4,S} +2 *2 N u0 p1 {1,D} {3,S} +3 *3 X u0 p0 {2,S} +4 H u0 p0 {1,S} \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/training/reactions.py new file mode 100644 index 0000000000..266049d9e7 --- /dev/null +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/training/reactions.py @@ -0,0 +1,32 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Proton_Electron_Reduction_Beta/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" + +# entry( +# index = 1, +# label = "HNNX + H + e <=> H2NNX", +# degeneracy = 1, +# kinetics = SurfaceChargeTransfer( +# a = 0.5, # charge transfer coeff +# A = (1.0e10, 'm^3/(mol*s)'), # pre-exponential factor +# n = 0, # temperature coeff +# V0 = (0, 'V') # reference potential +# Ea = (40, 'kJ/mol') # activation energy +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ne = -1, # electron stochiometric coeff +# ), +# shortDesc = u"""Default""", +# longDesc = u""" +# David made it up as example +# """, +# metal = "Pt", +# facet = "111", +# site = "" +# ) diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 186ab2b884..7a00d67193 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -147,3 +147,23 @@ 'Surface_EleyRideal_Addition_Multiple_Bond', 'Surface_Migration', } + +# Electrochemical families! +electrochem = { + 'Surface_Proton_Electron_Reduction_Alpha', + 'Surface_Proton_Electron_Reduction_Alpha_vdW', + 'Surface_Proton_Electron_Reduction_Beta', + 'Surface_Proton_Electron_Reduction_Beta_vdW', + 'Surface_Proton_Electron_Reduction_Beta_Dissociation', +} + +electrochem_development = { + #'Surface_Proton_Electron_Reduction_Alpha_Dissociation', + #'Surface_Proton_Electron_Reduction_Alpha_Heyrovsky', + #'Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky', + #'Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky', + 'Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate', + 'Surface_Proton_Electron_Reduction_Bidentate', + 'Surface_Proton_Electron_Reduction_Bidentate_Adsorption' + # 'Surface_Proton_Electron_Reduction_Beta_Radical', +} From 12b874302771d4aae4b62ab0f23386087cf3d20a Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Wed, 1 Sep 2021 14:08:05 -0400 Subject: [PATCH 04/81] modified O2 ads in Deutschmann lib --- .../Deutschmann2006_adjusted/reactions.py | 60 +++++++++---------- 1 file changed, 30 insertions(+), 30 deletions(-) diff --git a/input/kinetics/libraries/Surface/CPOX_Pt/Deutschmann2006_adjusted/reactions.py b/input/kinetics/libraries/Surface/CPOX_Pt/Deutschmann2006_adjusted/reactions.py index fcb283e5f3..8dcb3fe7db 100644 --- a/input/kinetics/libraries/Surface/CPOX_Pt/Deutschmann2006_adjusted/reactions.py +++ b/input/kinetics/libraries/Surface/CPOX_Pt/Deutschmann2006_adjusted/reactions.py @@ -33,20 +33,20 @@ #CFG: O2 is a special case: we need to treat it separately # reverse of R10 -# entry( -# index = 2, -# label = "O2 + Pt + Pt <=> OX + OX", -# kinetics = SurfaceArrhenius( -# A=(1.89E21, 'cm^5/(mol^2*s)'), -# n = -0.5, -# Ea=(0.0, 'J/mol'), -# Tmin = (200, 'K'), -# Tmax = (3000, 'K'), -# ), -# shortDesc = u"""Default""", -# longDesc = u"""R2""", -# metal = "Pt", -# ) +entry( + index = 2, + label = "O2 + Pt + Pt <=> OX + OX", + kinetics = SurfaceArrhenius( + A=(1.89E21, 'cm^5/(mol^2*s)'), + n = -0.5, + Ea=(0.0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R2""", + metal = "Pt", +) # reverse of R34 # entry( @@ -163,22 +163,22 @@ # ) #endothermic - reverse of R2 -entry( - index = 10, - label = "OX + OX <=> Pt + Pt + O2", - kinetics = SurfaceArrhenius( - A=(3.7E17, 'm^2/(mol*s)'), - n = 0, - Ea=(278700.0, 'J/mol'), - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - coverage_dependence = {'OX': {'a': 0.0, 'm': 0.0, 'E': (-188280, 'J/mol')}}, - ), - shortDesc = u"""Default""", - longDesc = u"""R10. Ea raised from 235.5 to 278.7 kJ/mol to match - endothermicity of reaction.""", - metal = "Pt", -) +# entry( +# index = 10, +# label = "OX + OX <=> Pt + Pt + O2", +# kinetics = SurfaceArrhenius( +# A=(3.7E17, 'm^2/(mol*s)'), +# n = 0, +# Ea=(278700.0, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# coverage_dependence = {'OX': {'a': 0.0, 'm': 0.0, 'E': (-188280, 'J/mol')}}, +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R10. Ea raised from 235.5 to 278.7 kJ/mol to match +# endothermicity of reaction.""", +# metal = "Pt", +# ) #endothermic - reverse of R6 #entry( From e0cee2c62ca9c2c6c5a30e5427261e57f1d9dd7e Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Wed, 1 Sep 2021 18:04:02 -0400 Subject: [PATCH 05/81] add adsorptionLi thermo groups --- input/thermo/groups/adsorptionLi.py | 276 ++++++++++++++++++++++++++++ 1 file changed, 276 insertions(+) create mode 100644 input/thermo/groups/adsorptionLi.py diff --git a/input/thermo/groups/adsorptionLi.py b/input/thermo/groups/adsorptionLi.py new file mode 100644 index 0000000000..33b46c3c09 --- /dev/null +++ b/input/thermo/groups/adsorptionLi.py @@ -0,0 +1,276 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface Adsorption Corrections Lithium" +shortDesc = "Li" +longDesc = """ +Changes due to adsorbing on a Lithium electrode. +Note: "-h" means "horizontal" + +Li enthalpy of formation 159.30 kJ/mol https://webbook.nist.gov/cgi/cbook.cgi?ID=C7439932&Units=SI&Mask=1#ref-2 + +https://labs.chem.ucsb.edu/zakarian/armen/11---bonddissociationenergy.pdf +LiF = 577 +LiH = 247 +LiO = 341 +LiOH = 427 + +https://pubs.acs.org/doi/abs/10.1021/om950966x +Li-CH3 = 190.37 + +LiF +4.329154975994253 +LiH +0.9089463523933348 +LiO +1.8831875966917782 +LiOH +2.7745146925392903 +LiC +0.3220178240463045 +""" + +entry( + index = 0, + label = "R*", + group = +""" +1 R ux +2 * X ux +""", + thermo = None, + shortDesc = """Anything adsorbed anyhow.""", + longDesc = +""" +R + X +*********** +This node should be empty, ensuring that one of the nodes below is used. + + +The group could well be defined as: + + 1 R ux + 2 * Xux + +but then it is identical with the R*vdW node, and the database tests +do not like that. It should be OK, because things would check the +tree in order, and if there *was* a bond it would match either +R*bidentate or R*single_chemisorbed and thus not R*vdW. +""", +metal = "Li", +facet = "110", +) + +entry( + index = 1, + label = "R*single_chemisorbed", + group = +""" +1 * X u0 {2,S} +2 R ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.07,1.05,1.77,2.43,2.8,3.08,3.39],'cal/(mol*K)'), + H298 = (-2,'eV/molecule'), + S298 = (-38.17,'cal/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" + +""", +metal = "Li", +facet = "110", +) + +entry( + index = 2, + label = "C*", + group = +""" +1 * X u0 {2,S} +2 C ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.45,0.61,1.42,2.02,2.81,3.26,3.73],'cal/(mol*K)'), + H298 = (-0.5,'eV/molecule'), + S298 = (-32.73,'cal/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" + CR3 + | +*********** +""", +metal = "Li", +facet = "110", +) + +entry( + index = 3, + label = "O*", + group = +""" +1 * X u0 {2,S} +2 O ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([1.09,1.82,2.2,2.42,2.65,2.75,2.86],'cal/(mol*K)'), + H298 = (-1.88,'eV/molecule'), + S298 = (-33.89,'cal/(mol*K)'), + ), + shortDesc = """Came from OH single-bonded on Pt(111)""", + longDesc = +""" + R + | + O + | +*********** +""", +metal = "Li", +facet = "110", +) + +entry( + index = 4, + label = "F*", + group = +""" +1 * X u0 {2,S} +2 F ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([1.09,1.82,2.2,2.42,2.65,2.75,2.86],'cal/(mol*K)'), + H298 = (-4.33,'eV/molecule'), + S298 = (-26,'cal/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" + F + | +*********** +""", +metal = "Li", +facet = "110", + +) + +entry( + index = 5, + label = "H*", + group = +""" +1 * X u0 {2,S} +2 H ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([1.09,1.82,2.2,2.42,2.65,2.75,2.86],'cal/(mol*K)'), + H298 = (-0.9,'eV/molecule'), + S298 = (-26,'cal/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" + H + | +*********** +""", +metal = "Li", +facet = "110", +) + +entry( + index = 6, + label = "OH*", + group = +""" +1 * X u0 {2,S} +2 O u0 {1,S} {3,S} +3 H u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([1.09,1.82,2.2,2.42,2.65,2.75,2.86],'cal/(mol*K)'), + H298 = (-2.77,'eV/molecule'), + S298 = (-34,'cal/(mol*K)'), + ), + shortDesc = """Came from OH single-bonded on Pt(111)""", + longDesc = +""" + H + | + O + | +*********** +""", +metal = "Li", +facet = "110", +) + +entry( + index = 7, + label = "R*vdW", + group = +""" +1 * X u0 +2 R u0 +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([1.23,1.71,2,2.19,2.39,2.5,2.61],'cal/(mol*K)'), + H298 = (-0.5,'eV/molecule'), + S298 = (-20.48,'cal/(mol*K)'), + ), + shortDesc = """Average of (CR4)*, (NR3)* and (OR2)* thermo.""", + longDesc = +""" + +""", + metal = "Li", + facet = "110", +) + +entry( + index = 8, + label = "O*vdW", + group = +""" +1 * X u0 p0 +2 O u0 p2 +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.71,1.22,1.49,1.65,1.81,1.9,1.98],'cal/(mol*K)'), + H298 = (-0.8,'eV/molecule'), + S298 = (-22.53,'cal/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +""", +metal = "Li", +facet = "110", +) + +tree( +""" +L1: R* + L2: R*single_chemisorbed + L3: C* + L3: O* + L4: OH* + L3: F* + L3: H* + L2: R*vdW + L3: O*vdW +""" +) From ebd1505b1b9e5658407c1cd5b8df725962c3e603 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Thu, 2 Sep 2021 14:58:18 -0400 Subject: [PATCH 06/81] add surfaceThermoLi thermo library --- input/thermo/libraries/surfaceThermoLi.py | 28 +++++++++++++++++++++++ 1 file changed, 28 insertions(+) create mode 100755 input/thermo/libraries/surfaceThermoLi.py diff --git a/input/thermo/libraries/surfaceThermoLi.py b/input/thermo/libraries/surfaceThermoLi.py new file mode 100755 index 0000000000..ccb6580af2 --- /dev/null +++ b/input/thermo/libraries/surfaceThermoLi.py @@ -0,0 +1,28 @@ +#!/usr/bin/env python +# encoding: utf-8 + + +name = "SurfaceThermoLi" +shortDesc = u"Surface adsorbates on Li" +longDesc = u""" + +""" +# + +entry( + index = 1, + label = "vacant", + molecule = +""" +1 X u0 p0 c0 +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + #H298 = (3*96495/4184,'kcal/mol'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + metal = "Li", + facet = "110", +) From fc0cf53cebd817e7b78df9e6340d42443438b87b Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Wed, 29 Sep 2021 17:55:02 -0400 Subject: [PATCH 07/81] add 50:50 EC:DMC solvent parameters Abraham and Mintz parameters fitted using COSMO-RS data and solute parameter database viscosity parameters taken from DEC --- input/solvation/libraries/solvent.py | 41 ++++++++++++++++++++++++++++ 1 file changed, 41 insertions(+) diff --git a/input/solvation/libraries/solvent.py b/input/solvation/libraries/solvent.py index b20032231f..f671bdf83e 100644 --- a/input/solvation/libraries/solvent.py +++ b/input/solvation/libraries/solvent.py @@ -8548,3 +8548,44 @@ """, ) +entry( + index = 202, + label = "ethylene carbonate dimethyl carbonate 50:50", + molecule =["C1COC(=O)O1","COC(=O)OC"], + solvent = SolventData( + s_g = 2.188307427867902, + b_g = 0.7125301394001279, + e_g = -0.1710058347720579, + l_g = 0.6377882973324467, + a_g = 2.697474547463486, + c_g = 0.06647341697233096, + s_h = -12.431587555584011, + b_h = -6.223881560780934, + e_h = 2.487369126559545, + l_h = -6.062005468468399, + a_h = -30.13057976797578, + c_h = -6.445498781025442, + A = -47.078, + B = 2783.2, + C = 5.3617, + D = 0, + E = 0, + alpha = None, + beta = None, + eps = None, + name_in_coolprop = None, + ), + dataCount = DataCountSolvent( + dGsolvCount = 3080, + dGsolvMAE = (0.5578,'kcal/mol'), + dHsolvCount = 3080, + dHsolvMAE = (0.8275,'kcal/mol'), + ), + shortDesc = u""" """, + longDesc = +u""" +Abraham and Mintz parameters: fitted by Matt Johnson +Viscosity parameters are those of diethyl carbonate from (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., +Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +""", +) From f4eb440aefca0dd9e711879e1969c6978fc6c68e Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Wed, 29 Sep 2021 17:56:19 -0400 Subject: [PATCH 08/81] add Surface Carbonate 2F Decomposition family --- .../groups.py | 69 +++++++++ .../rules.py | 23 +++ .../training/dictionary.txt | 136 ++++++++++++++++++ .../training/reactions.py | 9 ++ 4 files changed, 237 insertions(+) create mode 100644 input/kinetics/families/Surface_Carbonate_2F_Decomposition/groups.py create mode 100644 input/kinetics/families/Surface_Carbonate_2F_Decomposition/rules.py create mode 100644 input/kinetics/families/Surface_Carbonate_2F_Decomposition/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Carbonate_2F_Decomposition/training/reactions.py diff --git a/input/kinetics/families/Surface_Carbonate_2F_Decomposition/groups.py b/input/kinetics/families/Surface_Carbonate_2F_Decomposition/groups.py new file mode 100644 index 0000000000..a901917a7c --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_2F_Decomposition/groups.py @@ -0,0 +1,69 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_2F_Decomposition/groups" +shortDesc = u"" +longDesc = u""" +""" + +template(reactants=["CarbonateRing","SurfaceSite1","SurfaceSite2"], products=["FX","CO","ORROX"], ownReverse=False) + +reverse = "Surface_Carbonate_2F_Addition" + +#autoGenerated=True +reactantNum=3 +productNum=3 + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*4'], + ['BREAK_BOND', '*2', 1, '*3'], + ['CHANGE_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*3', 1, '*5'], + ['FORM_BOND', '*4', 1, '*6'], +]) + +entry( + index = 1, + label = "CarbonateRing", + group = +""" +1 O u0 p2 {2,D} +2 C u0 p0 {1,D} {3,S} {4,S} +3 O u0 p2 {2,S} {5,S} +4 O u0 p2 {2,S} {6,S} +5 *1 R!H u0 px cx {6,[S,D]} {3,S} {8,S} +6 *2 R!H u0 px cx {5,[S,D]} {4,S} {7,S} +7 *3 F u0 p3 c0 {6,S} +8 *4 F u0 p3 c0 {5,S} +""", + kinetics = None, +) + +entry( + index = 1, + label = "SurfaceSite1", + group = +""" +1 *5 Xv u0 p0 c0 +""", + kinetics = None, +) + +entry( + index = 1, + label = "SurfaceSite2", + group = +""" +1 *6 Xv u0 p0 c0 +""", + kinetics = None, +) + + +tree( +""" +L1: CarbonateRing +L1: SurfaceSite1 +L1: SurfaceSite2 +""" +) diff --git a/input/kinetics/families/Surface_Carbonate_2F_Decomposition/rules.py b/input/kinetics/families/Surface_Carbonate_2F_Decomposition/rules.py new file mode 100644 index 0000000000..db2ca2390b --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_2F_Decomposition/rules.py @@ -0,0 +1,23 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_F_CO_Decomposition/rules" +shortDesc = u"" +longDesc = u""" +""" + +entry( + index = 1, + label = "CarbonateRing;SurfaceSite1;SurfaceSite2", + kinetics = StickingCoefficientBEP( + A = 0.2, + n = 0, + alpha = 0, + E0 = (0, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) diff --git a/input/kinetics/families/Surface_Carbonate_2F_Decomposition/training/dictionary.txt b/input/kinetics/families/Surface_Carbonate_2F_Decomposition/training/dictionary.txt new file mode 100644 index 0000000000..98dff0f0d5 --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_2F_Decomposition/training/dictionary.txt @@ -0,0 +1,136 @@ +H* +1 *5 X u0 p0 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} + +CO2* +1 O u0 p2 c0 {3,D} +2 *2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,D} {2,D} +4 *1 X u0 p0 c0 + +X_5 +1 *5 X u0 p0 c0 + +HCOO* +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} + +CH3O2* +1 *4 O u0 p2 c0 {3,S} {6,S} +2 *2 O u0 p2 c0 {3,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {2,S} + +CH2O* +1 *2 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 + +OH* +1 *4 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} + +CH3O_1* +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} + +COOH* +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 *4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} + +CO2_2* +1 O u0 p2 c0 {3,D} +2 *3 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 *1 X u0 p0 c0 + +CH2O_2* +1 *3 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 + +CH2OH* +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {2,S} + +HCOOH* +1 O u0 p2 c0 {3,S} {5,S} +2 *2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 + +CH3O2_2* +1 O u0 p2 c0 {3,S} {6,S} +2 *2 O u0 p2 c0 {3,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {2,S} + +CH3O_5* +1 *4 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} + +H2COOCH3* +1 *2 O u0 p2 c0 {2,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 *4 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +HCOOCH3* +1 *2 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {5,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 + +H2COOCH3_2* +1 *2 O u0 p2 c0 {2,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} diff --git a/input/kinetics/families/Surface_Carbonate_2F_Decomposition/training/reactions.py b/input/kinetics/families/Surface_Carbonate_2F_Decomposition/training/reactions.py new file mode 100644 index 0000000000..1a62231158 --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_2F_Decomposition/training/reactions.py @@ -0,0 +1,9 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_Deposition_vdW/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" From d52046107cd9f3d495361d547fbee0a1d05a518c Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Wed, 29 Sep 2021 17:56:43 -0400 Subject: [PATCH 09/81] add Surface Carbonate CO 2F Decomposition family --- .../groups.py | 76 ++++++++++ .../rules.py | 23 +++ .../training/dictionary.txt | 136 ++++++++++++++++++ .../training/reactions.py | 9 ++ 4 files changed, 244 insertions(+) create mode 100644 input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/groups.py create mode 100644 input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/rules.py create mode 100644 input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/training/reactions.py diff --git a/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/groups.py b/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/groups.py new file mode 100644 index 0000000000..76e420ecde --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/groups.py @@ -0,0 +1,76 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_CO_2F_Decomposition/groups" +shortDesc = u"" +longDesc = u""" +""" + +template(reactants=["CarbonateRing","SurfaceSite1","SurfaceSite2"], products=["XF","XF-2","CO","ORRO"], ownReverse=False) + +reverse = "Surface_Carbonate_CO_2F_Addition" + +#autoGenerated=True +reactantNum=3 +productNum=4 +irreversible=True + +recipe(actions=[ + ['BREAK_BOND', '*2', 1, '*3'], + ['BREAK_BOND', '*2', 1, '*4'], + ['CHANGE_BOND', '*1', 1, '*2'], + ['LOSE_PAIR', '*1', '1'], + ['GAIN_PAIR', '*2', '1'], + ['BREAK_BOND', '*5', 1, '*7'], + ['BREAK_BOND', '*6', 1, '*8'], + ['FORM_BOND', '*7', 1, '*9'], + ['FORM_BOND', '*8', 1, '*10'], + ['CHANGE_BOND', '*3', 1, '*5'], + ['CHANGE_BOND', '*4', 1, '*6'], +]) + +entry( + index = 1, + label = "CarbonateRing", + group = +""" +1 *1 O u0 p2 {2,D} +2 *2 C u0 p0 {1,D} {3,S} {4,S} +3 *3 O u0 p2 {2,S} {5,S} +4 *4 O u0 p2 {2,S} {6,S} +5 *5 R!H u0 px cx {6,[S,D]} {3,S} {7,S} +6 *6 R!H u0 px cx {5,[S,D]} {4,S} {8,S} +7 *7 F u0 p3 c0 {5,S} +8 *8 F u0 p3 c0 {6,S} +""", + kinetics = None, +) + +entry( + index = 1, + label = "SurfaceSite1", + group = +""" +1 *9 Xv u0 p0 c0 +""", + kinetics = None, +) + +entry( + index = 1, + label = "SurfaceSite2", + group = +""" +1 *10 Xv u0 p0 c0 +""", + kinetics = None, +) + + +tree( +""" +L1: CarbonateRing +L1: SurfaceSite1 +L1: SurfaceSite2 +""" +) diff --git a/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/rules.py b/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/rules.py new file mode 100644 index 0000000000..115d2ae98a --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/rules.py @@ -0,0 +1,23 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_CO_2F_Decomposition/rules" +shortDesc = u"" +longDesc = u""" +""" + +entry( + index = 1, + label = "CarbonateRing;SurfaceSite1;SurfaceSite2", + kinetics = StickingCoefficientBEP( + A = 0.2, + n = 0, + alpha = 0, + E0 = (0, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) diff --git a/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/training/dictionary.txt b/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/training/dictionary.txt new file mode 100644 index 0000000000..98dff0f0d5 --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/training/dictionary.txt @@ -0,0 +1,136 @@ +H* +1 *5 X u0 p0 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} + +CO2* +1 O u0 p2 c0 {3,D} +2 *2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,D} {2,D} +4 *1 X u0 p0 c0 + +X_5 +1 *5 X u0 p0 c0 + +HCOO* +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} + +CH3O2* +1 *4 O u0 p2 c0 {3,S} {6,S} +2 *2 O u0 p2 c0 {3,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {2,S} + +CH2O* +1 *2 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 + +OH* +1 *4 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} + +CH3O_1* +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} + +COOH* +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 *4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} + +CO2_2* +1 O u0 p2 c0 {3,D} +2 *3 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 *1 X u0 p0 c0 + +CH2O_2* +1 *3 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 + +CH2OH* +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {2,S} + +HCOOH* +1 O u0 p2 c0 {3,S} {5,S} +2 *2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 + +CH3O2_2* +1 O u0 p2 c0 {3,S} {6,S} +2 *2 O u0 p2 c0 {3,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {2,S} + +CH3O_5* +1 *4 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} + +H2COOCH3* +1 *2 O u0 p2 c0 {2,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 *4 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +HCOOCH3* +1 *2 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {5,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 + +H2COOCH3_2* +1 *2 O u0 p2 c0 {2,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} diff --git a/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/training/reactions.py b/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/training/reactions.py new file mode 100644 index 0000000000..1a62231158 --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/training/reactions.py @@ -0,0 +1,9 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_Deposition_vdW/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" From 176beff56332f03e947c904e2bd0d6e538d4f465 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Wed, 29 Sep 2021 17:57:11 -0400 Subject: [PATCH 10/81] add Surface Carbonate CO Decomposition family --- .../groups.py | 69 +++++++++ .../rules.py | 23 +++ .../training/dictionary.txt | 136 ++++++++++++++++++ .../training/reactions.py | 9 ++ 4 files changed, 237 insertions(+) create mode 100644 input/kinetics/families/Surface_Carbonate_CO_Decomposition/groups.py create mode 100644 input/kinetics/families/Surface_Carbonate_CO_Decomposition/rules.py create mode 100644 input/kinetics/families/Surface_Carbonate_CO_Decomposition/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Carbonate_CO_Decomposition/training/reactions.py diff --git a/input/kinetics/families/Surface_Carbonate_CO_Decomposition/groups.py b/input/kinetics/families/Surface_Carbonate_CO_Decomposition/groups.py new file mode 100644 index 0000000000..f9c642d7a9 --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_CO_Decomposition/groups.py @@ -0,0 +1,69 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_CO_Decomposition/groups" +shortDesc = u"" +longDesc = u""" +""" + +template(reactants=["CarbonateRing","SurfaceSite1","SurfaceSite2"], products=["CO","ORROX"], ownReverse=False) + +reverse = "Surface_Carbonate_CO_Addition" + +#autoGenerated=True +reactantNum=3 +productNum=2 + +recipe(actions=[ + ['BREAK_BOND', '*2', 1, '*3'], + ['BREAK_BOND', '*2', 1, '*4'], + ['CHANGE_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*3', 1, '*5'], + ['FORM_BOND', '*4', 1, '*6'], + ['LOSE_PAIR', '*1', '1'], + ['GAIN_PAIR', '*2', '1'], +]) + +entry( + index = 1, + label = "CarbonateRing", + group = +""" +1 *1 O u0 p2 {2,D} +2 *2 C u0 p0 {1,D} {3,S} {4,S} +3 *3 O u0 p2 {2,S} {5,S} +4 *4 O u0 p2 {2,S} {6,S} +5 R!H u0 px cx {6,[S,D]} {3,S} +6 R!H u0 px cx {5,[S,D]} {4,S} +""", + kinetics = None, +) + +entry( + index = 1, + label = "SurfaceSite1", + group = +""" +1 *5 Xv u0 p0 c0 +""", + kinetics = None, +) + +entry( + index = 1, + label = "SurfaceSite2", + group = +""" +1 *6 Xv u0 p0 c0 +""", + kinetics = None, +) + + +tree( +""" +L1: CarbonateRing +L1: SurfaceSite1 +L1: SurfaceSite2 +""" +) diff --git a/input/kinetics/families/Surface_Carbonate_CO_Decomposition/rules.py b/input/kinetics/families/Surface_Carbonate_CO_Decomposition/rules.py new file mode 100644 index 0000000000..4659e969fe --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_CO_Decomposition/rules.py @@ -0,0 +1,23 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_CO_Decomposition/rules" +shortDesc = u"" +longDesc = u""" +""" + +entry( + index = 1, + label = "CarbonateRing;SurfaceSite1;SurfaceSite2", + kinetics = StickingCoefficientBEP( + A = 0.2, + n = 0, + alpha = 0, + E0 = (0, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) diff --git a/input/kinetics/families/Surface_Carbonate_CO_Decomposition/training/dictionary.txt b/input/kinetics/families/Surface_Carbonate_CO_Decomposition/training/dictionary.txt new file mode 100644 index 0000000000..98dff0f0d5 --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_CO_Decomposition/training/dictionary.txt @@ -0,0 +1,136 @@ +H* +1 *5 X u0 p0 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} + +CO2* +1 O u0 p2 c0 {3,D} +2 *2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,D} {2,D} +4 *1 X u0 p0 c0 + +X_5 +1 *5 X u0 p0 c0 + +HCOO* +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} + +CH3O2* +1 *4 O u0 p2 c0 {3,S} {6,S} +2 *2 O u0 p2 c0 {3,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {2,S} + +CH2O* +1 *2 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 + +OH* +1 *4 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} + +CH3O_1* +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} + +COOH* +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 *4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} + +CO2_2* +1 O u0 p2 c0 {3,D} +2 *3 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 *1 X u0 p0 c0 + +CH2O_2* +1 *3 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 + +CH2OH* +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {2,S} + +HCOOH* +1 O u0 p2 c0 {3,S} {5,S} +2 *2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 + +CH3O2_2* +1 O u0 p2 c0 {3,S} {6,S} +2 *2 O u0 p2 c0 {3,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {2,S} + +CH3O_5* +1 *4 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} + +H2COOCH3* +1 *2 O u0 p2 c0 {2,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 *4 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +HCOOCH3* +1 *2 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {5,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 + +H2COOCH3_2* +1 *2 O u0 p2 c0 {2,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} diff --git a/input/kinetics/families/Surface_Carbonate_CO_Decomposition/training/reactions.py b/input/kinetics/families/Surface_Carbonate_CO_Decomposition/training/reactions.py new file mode 100644 index 0000000000..1a62231158 --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_CO_Decomposition/training/reactions.py @@ -0,0 +1,9 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_Deposition_vdW/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" From bdeeac90176113f5ed4e25746417dc56be245766 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Wed, 29 Sep 2021 17:57:31 -0400 Subject: [PATCH 11/81] add Surface Carbonate Deposition family --- .../Surface_Carbonate_Deposition/groups.py | 67 +++++++++ .../Surface_Carbonate_Deposition/rules.py | 23 +++ .../training/dictionary.txt | 136 ++++++++++++++++++ .../training/reactions.py | 9 ++ 4 files changed, 235 insertions(+) create mode 100644 input/kinetics/families/Surface_Carbonate_Deposition/groups.py create mode 100644 input/kinetics/families/Surface_Carbonate_Deposition/rules.py create mode 100644 input/kinetics/families/Surface_Carbonate_Deposition/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Carbonate_Deposition/training/reactions.py diff --git a/input/kinetics/families/Surface_Carbonate_Deposition/groups.py b/input/kinetics/families/Surface_Carbonate_Deposition/groups.py new file mode 100644 index 0000000000..5ec536d11c --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_Deposition/groups.py @@ -0,0 +1,67 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_Deposition/groups" +shortDesc = u"" +longDesc = u""" +""" + +template(reactants=["CarbonateRing","SurfaceSite1","SurfaceSite2"], products=["CarbonateXX","Unstaturate"], ownReverse=False) + +reverse = "Surface_Carbonate_Addition" + +#autoGenerated=True +reactantNum=3 +productNum=2 + +recipe(actions=[ + ['BREAK_BOND', '*3', 1, '*5'], + ['BREAK_BOND', '*2', 1, '*4'], + ['FORM_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*3', 1, '*6'], + ['CHANGE_BOND', '*4', 1, '*5'], +]) + +entry( + index = 1, + label = "CarbonateRing", + group = +""" +1 O u0 p2 {2,D} +2 C u0 p0 {1,D} {3,S} {4,S} +3 *2 O u0 p2 {2,S} {5,S} +4 *3 O u0 p2 {2,S} {6,S} +5 *4 R!H u0 px cx {6,[S,D]} {3,S} +6 *5 R!H u0 px cx {5,[S,D]} {4,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "SurfaceSite1", + group = +""" +1 *1 Xv u0 p0 c0 +""", + kinetics = None, +) + +entry( + index = 3, + label = "SurfaceSite2", + group = +""" +1 *6 Xv u0 p0 c0 +""", + kinetics = None, +) + + +tree( +""" +L1: CarbonateRing +L1: SurfaceSite1 +L1: SurfaceSite2 +""" +) diff --git a/input/kinetics/families/Surface_Carbonate_Deposition/rules.py b/input/kinetics/families/Surface_Carbonate_Deposition/rules.py new file mode 100644 index 0000000000..cef4557390 --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_Deposition/rules.py @@ -0,0 +1,23 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_Deposition/rules" +shortDesc = u"" +longDesc = u""" +""" + +entry( + index = 1, + label = "CarbonateRing;SurfaceSite1;SurfaceSite2", + kinetics = StickingCoefficientBEP( + A = 0.2, + n = 0, + alpha = 0, + E0 = (0, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) diff --git a/input/kinetics/families/Surface_Carbonate_Deposition/training/dictionary.txt b/input/kinetics/families/Surface_Carbonate_Deposition/training/dictionary.txt new file mode 100644 index 0000000000..98dff0f0d5 --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_Deposition/training/dictionary.txt @@ -0,0 +1,136 @@ +H* +1 *5 X u0 p0 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} + +CO2* +1 O u0 p2 c0 {3,D} +2 *2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,D} {2,D} +4 *1 X u0 p0 c0 + +X_5 +1 *5 X u0 p0 c0 + +HCOO* +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} + +CH3O2* +1 *4 O u0 p2 c0 {3,S} {6,S} +2 *2 O u0 p2 c0 {3,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {2,S} + +CH2O* +1 *2 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 + +OH* +1 *4 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} + +CH3O_1* +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} + +COOH* +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 *4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} + +CO2_2* +1 O u0 p2 c0 {3,D} +2 *3 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 *1 X u0 p0 c0 + +CH2O_2* +1 *3 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 + +CH2OH* +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {2,S} + +HCOOH* +1 O u0 p2 c0 {3,S} {5,S} +2 *2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 + +CH3O2_2* +1 O u0 p2 c0 {3,S} {6,S} +2 *2 O u0 p2 c0 {3,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {2,S} + +CH3O_5* +1 *4 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} + +H2COOCH3* +1 *2 O u0 p2 c0 {2,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 *4 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +HCOOCH3* +1 *2 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {5,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 + +H2COOCH3_2* +1 *2 O u0 p2 c0 {2,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} diff --git a/input/kinetics/families/Surface_Carbonate_Deposition/training/reactions.py b/input/kinetics/families/Surface_Carbonate_Deposition/training/reactions.py new file mode 100644 index 0000000000..1a62231158 --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_Deposition/training/reactions.py @@ -0,0 +1,9 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_Deposition_vdW/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" From 43699a77ab8ac01994cd7258f955837bc70b7e86 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Wed, 29 Sep 2021 17:57:54 -0400 Subject: [PATCH 12/81] add Surface Carbonate F CO Decomposition family --- .../groups.py | 72 ++++++++++ .../rules.py | 23 +++ .../training/dictionary.txt | 136 ++++++++++++++++++ .../training/reactions.py | 9 ++ 4 files changed, 240 insertions(+) create mode 100644 input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/groups.py create mode 100644 input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/rules.py create mode 100644 input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/training/dictionary.txt create mode 100644 input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/training/reactions.py diff --git a/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/groups.py b/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/groups.py new file mode 100644 index 0000000000..edba36c3ec --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/groups.py @@ -0,0 +1,72 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_F_CO_Decomposition/groups" +shortDesc = u"" +longDesc = u""" +""" + +template(reactants=["CarbonateRing","SurfaceSite1","SurfaceSite2"], products=["FX","CO","ORROX"], ownReverse=False) + +reverse = "Surface_Carbonate_F_CO_Addition" + +#autoGenerated=True +reactantNum=3 +productNum=3 + +recipe(actions=[ + ['BREAK_BOND', '*2', 1, '*3'], + ['BREAK_BOND', '*2', 1, '*4'], + ['BREAK_BOND', '*6', 1, '*7'], + ['FORM_BOND', '*8', 1, '*7'], + ['FORM_BOND', '*3', 1, '*9'], + ['CHANGE_BOND', '*4', 1, '*6'], + ['CHANGE_BOND', '*1', 1, '*2'], + ['LOSE_PAIR', '*1', '1'], + ['GAIN_PAIR', '*2', '1'], +]) + +entry( + index = 1, + label = "CarbonateRing", + group = +""" +1 *1 O u0 p2 {2,D} +2 *2 C u0 p0 {1,D} {3,S} {4,S} +3 *3 O u0 p2 {2,S} {5,S} +4 *4 O u0 p2 {2,S} {6,S} +5 *5 R!H u0 px cx {6,[S,D]} {3,S} +6 *6 R!H u0 px cx {5,[S,D]} {4,S} {7,S} +7 *7 F u0 p3 c0 {6,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "SurfaceSite1", + group = +""" +1 *8 Xv u0 p0 c0 +""", + kinetics = None, +) + +entry( + index = 3, + label = "SurfaceSite2", + group = +""" +1 *9 Xv u0 p0 c0 +""", + kinetics = None, +) + + +tree( +""" +L1: CarbonateRing +L1: SurfaceSite1 +L1: SurfaceSite2 +""" +) diff --git a/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/rules.py b/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/rules.py new file mode 100644 index 0000000000..db2ca2390b --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/rules.py @@ -0,0 +1,23 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_F_CO_Decomposition/rules" +shortDesc = u"" +longDesc = u""" +""" + +entry( + index = 1, + label = "CarbonateRing;SurfaceSite1;SurfaceSite2", + kinetics = StickingCoefficientBEP( + A = 0.2, + n = 0, + alpha = 0, + E0 = (0, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) diff --git a/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/training/dictionary.txt b/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/training/dictionary.txt new file mode 100644 index 0000000000..98dff0f0d5 --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/training/dictionary.txt @@ -0,0 +1,136 @@ +H* +1 *5 X u0 p0 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} + +CO2* +1 O u0 p2 c0 {3,D} +2 *2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,D} {2,D} +4 *1 X u0 p0 c0 + +X_5 +1 *5 X u0 p0 c0 + +HCOO* +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} + +CH3O2* +1 *4 O u0 p2 c0 {3,S} {6,S} +2 *2 O u0 p2 c0 {3,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {2,S} + +CH2O* +1 *2 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 + +OH* +1 *4 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} + +CH3O_1* +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} + +COOH* +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 *4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} + +CO2_2* +1 O u0 p2 c0 {3,D} +2 *3 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 *1 X u0 p0 c0 + +CH2O_2* +1 *3 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 + +CH2OH* +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {2,S} + +HCOOH* +1 O u0 p2 c0 {3,S} {5,S} +2 *2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 + +CH3O2_2* +1 O u0 p2 c0 {3,S} {6,S} +2 *2 O u0 p2 c0 {3,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {2,S} + +CH3O_5* +1 *4 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} + +H2COOCH3* +1 *2 O u0 p2 c0 {2,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 *4 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +HCOOCH3* +1 *2 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {5,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 + +H2COOCH3_2* +1 *2 O u0 p2 c0 {2,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} diff --git a/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/training/reactions.py b/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/training/reactions.py new file mode 100644 index 0000000000..1a62231158 --- /dev/null +++ b/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/training/reactions.py @@ -0,0 +1,9 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Carbonate_Deposition_vdW/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" From 7cb19a6ce635a012edf3de4703fa9a91c8df8b6c Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Wed, 29 Sep 2021 18:00:12 -0400 Subject: [PATCH 13/81] add new families to recommended Surface Carbonate CO 2F Decomposition is left out because it results in 4 products which RMG currently cannot handle --- input/kinetics/families/recommended.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 7a00d67193..5c38e9acb0 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -125,6 +125,10 @@ 'Surface_Dissociation_Beta_vdW', 'Surface_Abstraction_Beta_vdW', 'Surface_Abstraction_Single_vdW', + 'Surface_Carbonate_Deposition', + 'Surface_Carbonate_F_CO_Decomposition', + 'Surface_Carbonate_2F_Decomposition', + 'Surface_Carbonate_CO_Decomposition' } # reaction families for halogen chemistry only From 898a1c058715d4b0106bd4787381538606fb9a9d Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Sat, 9 Mar 2024 18:20:29 -0800 Subject: [PATCH 14/81] *commented out carbonate families from recommended *Need to revisit this --- input/kinetics/families/recommended.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 5c38e9acb0..1026c82625 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -125,10 +125,10 @@ 'Surface_Dissociation_Beta_vdW', 'Surface_Abstraction_Beta_vdW', 'Surface_Abstraction_Single_vdW', - 'Surface_Carbonate_Deposition', - 'Surface_Carbonate_F_CO_Decomposition', - 'Surface_Carbonate_2F_Decomposition', - 'Surface_Carbonate_CO_Decomposition' + #'Surface_Carbonate_Deposition', + #'Surface_Carbonate_F_CO_Decomposition', + #'Surface_Carbonate_2F_Decomposition', + #'Surface_Carbonate_CO_Decomposition' } # reaction families for halogen chemistry only From 8c0f055db33bc26f3cdd17ac5c99730e69ae8cc6 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Wed, 8 Dec 2021 17:54:28 -0500 Subject: [PATCH 15/81] add Li thermo groups --- input/thermo/groups/group.py | 11082 ++++++++++++++++--------------- input/thermo/groups/radical.py | 23 + 2 files changed, 5713 insertions(+), 5392 deletions(-) diff --git a/input/thermo/groups/group.py b/input/thermo/groups/group.py index dc98c1af3f..57f87d7d3a 100644 --- a/input/thermo/groups/group.py +++ b/input/thermo/groups/group.py @@ -9,13 +9,13 @@ entry( index = 0, label = "R", - group = + group = """ 1 * R ux """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24,13 +24,13 @@ entry( index = 1, label = "C", - group = + group = """ 1 * C u0 """, thermo = 'Cs-CsCsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39,13 +39,13 @@ entry( index = 2, label = "CJ2_singlet", - group = + group = """ 1 * C u0 p1 """, thermo = 'CsJ2_singlet-CsH', shortDesc = """Branch for singlet carbenes""", - longDesc = + longDesc = """ """, @@ -54,14 +54,14 @@ entry( index = 3, label = "CJ2_singlet-F", - group = + group = """ 1 * C u0 p1 {2,S} 2 F u0 p3 {1,S} """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -70,7 +70,7 @@ entry( index = 4, label = "CJ2_singlet-FF", - group = + group = """ 1 * C u0 p1 {2,S} {3,S} 2 F u0 p3 {1,S} @@ -78,7 +78,7 @@ """, thermo = None, shortDesc = """Derived from fluoro-carbene species in CHOF_G4 library""", - longDesc = + longDesc = """ """, @@ -87,7 +87,7 @@ entry( index = 5, label = "CJ2_singlet-FC", - group = + group = """ 1 * C u0 p1 {2,S} {3,S} 2 F u0 p3 {1,S} @@ -100,7 +100,7 @@ S298 = (32.7378,'cal/(mol*K)','+|-',1.12441), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -111,7 +111,7 @@ entry( index = 6, label = "CJ2_singlet-FCs", - group = + group = """ 1 * C u0 p1 {2,S} {3,S} 2 F u0 p3 {1,S} @@ -124,7 +124,7 @@ S298 = (34.731,'cal/(mol*K)','+|-',0.872526), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -135,7 +135,7 @@ entry( index = 7, label = "CJ2_singlet-FCO", - group = + group = """ 1 * C u0 p1 {2,S} {3,S} 2 CO u0 {1,S} {4,D} @@ -149,7 +149,7 @@ S298 = (34.1347,'cal/(mol*K)','+|-',1.13145), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -160,7 +160,7 @@ entry( index = 8, label = "CJ2_singlet-FO", - group = + group = """ 1 * C u0 p1 {2,S} {3,[S,D]} 2 F u0 p3 {1,S} @@ -173,7 +173,7 @@ S298 = (28.6471,'cal/(mol*K)','+|-',0.870406), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -184,14 +184,14 @@ entry( index = 9, label = "CJ2_singlet-Cl", - group = + group = """ 1 * C u0 p1 {2,S} 2 Cl u0 p3 {1,S} """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -200,7 +200,7 @@ entry( index = 10, label = "CJ2_singlet-ClCl", - group = + group = """ 1 * C u0 p1 {2,S} {3,S} 2 Cl u0 p3 {1,S} @@ -213,7 +213,7 @@ S298 = (64.7687,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -224,7 +224,7 @@ entry( index = 11, label = "CJ2_singlet-ClC", - group = + group = """ 1 * C u0 p1 {2,S} {3,S} 2 Cl u0 p3 {1,S} @@ -237,7 +237,7 @@ S298 = (34.3094,'cal/(mol*K)','+|-',1.38248), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -248,7 +248,7 @@ entry( index = 12, label = "CJ2_singlet-ClCs", - group = + group = """ 1 * C u0 p1 {2,S} {3,S} 2 Cl u0 p3 {1,S} @@ -261,7 +261,7 @@ S298 = (37.4779,'cal/(mol*K)','+|-',0.873103), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -272,7 +272,7 @@ entry( index = 13, label = "CJ2_singlet-ClCO", - group = + group = """ 1 * C u0 p1 {2,S} {3,S} 2 CO u0 {1,S} {4,D} @@ -281,7 +281,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -290,7 +290,7 @@ entry( index = 14, label = "CJ2_singlet-ClO", - group = + group = """ 1 * C u0 p1 {2,S} {3,[S,D]} 2 Cl u0 p3 {1,S} @@ -303,7 +303,7 @@ S298 = (31.8433,'cal/(mol*K)','+|-',0.870836), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -314,14 +314,14 @@ entry( index = 15, label = "CJ2_singlet-Br", - group = + group = """ 1 * C u0 p1 {2,S} 2 Br u0 p3 {1,S} """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -330,7 +330,7 @@ entry( index = 16, label = "CJ2_singlet-BrBr", - group = + group = """ 1 * C u0 p1 {2,S} {3,S} 2 Br u0 p3 {1,S} @@ -343,7 +343,7 @@ S298 = (70.3965,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -354,7 +354,7 @@ entry( index = 17, label = "CJ2_singlet-BrC", - group = + group = """ 1 * C u0 p1 {2,S} {3,S} 2 Br u0 p3 {1,S} @@ -367,7 +367,7 @@ S298 = (36.9649,'cal/(mol*K)','+|-',1.38152), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -378,7 +378,7 @@ entry( index = 18, label = "CJ2_singlet-BrCs", - group = + group = """ 1 * C u0 p1 {2,S} {3,S} 2 Br u0 p3 {1,S} @@ -391,7 +391,7 @@ S298 = (40.0387,'cal/(mol*K)','+|-',0.973838), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -402,7 +402,7 @@ entry( index = 19, label = "CJ2_singlet-BrCO", - group = + group = """ 1 * C u0 p1 {2,S} {3,S} 2 CO u0 {1,S} {4,D} @@ -411,7 +411,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -420,7 +420,7 @@ entry( index = 20, label = "CJ2_singlet-BrO", - group = + group = """ 1 * C u0 p1 {2,S} {3,[S,D]} 2 Br u0 p3 {1,S} @@ -433,7 +433,7 @@ S298 = (34.4774,'cal/(mol*K)','+|-',0.871488), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -444,7 +444,7 @@ entry( index = 21, label = "CsJ2_singlet-HH", - group = + group = """ 1 * C2s u0 p1 {2,S} {3,S} 2 H u0 {1,S} @@ -457,7 +457,7 @@ S298 = (45.144,'cal/(mol*K)'), ), shortDesc = """Fitted to DFT_QCI_thermo library""", - longDesc = + longDesc = """ Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: @@ -469,7 +469,7 @@ entry( index = 22, label = "CsJ2_singlet-OsH", - group = + group = """ 1 * C2s u0 p1 {2,S} {3,S} 2 O2s u0 {1,S} @@ -482,7 +482,7 @@ S298 = (23.749,'cal/(mol*K)'), ), shortDesc = """Fitted to DFT_QCI_thermo library""", - longDesc = + longDesc = """ Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: @@ -494,7 +494,7 @@ entry( index = 23, label = "CdJ2_singlet-Od", - group = + group = """ 1 * C2d u0 p1 {2,D} 2 O2d u0 p2 {1,D} @@ -506,7 +506,7 @@ S298 = (-6.47,'cal/(mol*K)'), ), shortDesc = """Calculated in relation to formaldehyde from NIST values""", - longDesc = + longDesc = """ """, @@ -515,7 +515,7 @@ entry( index = 24, label = "CdJ2_singlet-Sd", - group = + group = """ 1 * C2d u0 p1 {2,D} 2 S2d u0 p2 {1,D} @@ -527,7 +527,7 @@ S298 = (-6.23,'cal/(mol*K)'), ), shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", - longDesc = + longDesc = """ """, @@ -536,7 +536,7 @@ entry( index = 25, label = "CdJ2_singlet-(Cdd-Od)", - group = + group = """ 1 Cdd u0 {2,D} {3,D} 2 * C2d u0 p1 {1,D} @@ -549,7 +549,7 @@ S298 = (53.61,'cal/(mol*K)'), ), shortDesc = """Fitted to DFT_QCI_thermo library""", - longDesc = + longDesc = """ Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: @@ -561,7 +561,7 @@ entry( index = 26, label = "CsJ2_singlet-CH", - group = + group = """ 1 * C2s u0 p1 {2,S} {3,S} 2 C u0 {1,S} @@ -569,7 +569,7 @@ """, thermo = 'CsJ2_singlet-CsH', shortDesc = """Branch for singlet carbenes single-bonded to one carbon and one hydrogen""", - longDesc = + longDesc = """ """, @@ -578,7 +578,7 @@ entry( index = 27, label = "CsJ2_singlet-CsH", - group = + group = """ 1 * C2s u0 p1 {2,S} {3,S} 2 Cs u0 {1,S} @@ -591,7 +591,7 @@ S298 = (29.684,'cal/(mol*K)'), ), shortDesc = """Fitted to DFT_QCI_thermo library""", - longDesc = + longDesc = """ Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: @@ -603,7 +603,7 @@ entry( index = 28, label = "CsJ2_singlet-CtH", - group = + group = """ 1 * C2s u0 p1 {2,S} {3,S} 2 Ct u0 {1,S} @@ -616,7 +616,7 @@ S298 = (28.407,'cal/(mol*K)'), ), shortDesc = """Fitted to DFT_QCI_thermo library""", - longDesc = + longDesc = """ Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: @@ -628,14 +628,14 @@ entry( index = 29, label = "CdJ2_singlet-Cd", - group = + group = """ 1 C u0 {2,D} 2 * C2d u0 p1 {1,D} """, thermo = 'CdJ2_singlet-Cds', shortDesc = """Branch for singlet carbenes double-bonded to one carbon""", - longDesc = + longDesc = """ """, @@ -644,7 +644,7 @@ entry( index = 30, label = "CdJ2_singlet-Cds", - group = + group = """ 1 Cd u0 {2,D} 2 * C2d u0 p1 {1,D} @@ -656,7 +656,7 @@ S298 = (26.864,'cal/(mol*K)'), ), shortDesc = """Fitted to DFT_QCI_thermo library""", - longDesc = + longDesc = """ Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: @@ -668,7 +668,7 @@ entry( index = 31, label = "CdJ2_singlet-(Cdd-Cds)", - group = + group = """ 1 Cdd u0 {2,D} {3,D} 2 * C2d u0 p1 {1,D} @@ -681,7 +681,7 @@ S298 = (26.434,'cal/(mol*K)'), ), shortDesc = """Fitted to DFT_QCI_thermo library""", - longDesc = + longDesc = """ Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: @@ -693,7 +693,7 @@ entry( index = 32, label = "CsJ2_singlet-(Cds-Cds-Cds-C)C", - group = + group = """ 1 C u0 {2,D} 2 Cd u0 {1,D} {6,S} @@ -704,7 +704,7 @@ """, thermo = 'CsJ2_singlet-(Cds-Cds-Cds-Cds)Cs_6_ring', shortDesc = """Branch for singlet carbenes delocalized over two conjugated carbon double bonds""", - longDesc = + longDesc = """ """, @@ -713,7 +713,7 @@ entry( index = 33, label = "CsJ2_singlet-(Cds-Cds-Cds-Cds)Cs_5_ring", - group = + group = """ 1 Cd u0 {2,D} 2 Cd u0 {1,D} {3,S} {6,S} @@ -729,7 +729,7 @@ S298 = (10.325,'cal/(mol*K)'), ), shortDesc = """Fitted to DFT_QCI_thermo library""", - longDesc = + longDesc = """ Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: @@ -741,7 +741,7 @@ entry( index = 34, label = "CsJ2_singlet-(Cds-Cds-Cds-Cds)Cs_6_ring", - group = + group = """ 1 Cd u0 {2,D} {3,S} 2 Cd u0 {1,D} {6,S} @@ -757,7 +757,7 @@ S298 = (12.963,'cal/(mol*K)'), ), shortDesc = """Fitted to DFT_QCI_thermo library""", - longDesc = + longDesc = """ Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: @@ -769,7 +769,7 @@ entry( index = 35, label = "CtJ2_singlet-N5tc", - group = + group = """ 1 * C2tc u0 p1 {2,T} 2 N5tc u0 p0 {1,T} @@ -781,7 +781,7 @@ S298 = (33.093,'cal/(mol*K)','+|-',3.49275), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -792,7 +792,7 @@ entry( index = 36, label = "CsJ2_singlet-N5tc", - group = + group = """ 1 * C2sc u0 p1 {2,S} 2 N5tc u0 p0 {1,S} @@ -804,7 +804,7 @@ S298 = (5.55483,'cal/(mol*K)','+|-',4.1638), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -815,7 +815,7 @@ entry( index = 37, label = "C2tc-O4tc", - group = + group = """ 1 O4tc u0 {2,T} 2 * C2tc u0 p1 c-1 {1,T} @@ -827,7 +827,7 @@ S298 = (98.7601,'J/(mol*K)','+|-',0.394632), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -844,7 +844,7 @@ entry( index = 38, label = "C2dc-O4dcH", - group = + group = """ 1 * C2dc u0 p1 c-1 {2,D} {3,S} 2 O4dc u0 {1,D} @@ -857,7 +857,7 @@ S298 = (112.54,'J/(mol*K)','+|-',0.522049), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -871,7 +871,7 @@ entry( index = 39, label = "C2d-N3d", - group = + group = """ 1 N3d u0 {2,D} 2 * C2d u0 p1 c0 {1,D} @@ -883,7 +883,7 @@ S298 = (102.382,'J/(mol*K)','+|-',1.0441), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -894,7 +894,7 @@ entry( index = 40, label = "C2s-CdCd", - group = + group = """ 1 * C2s u0 p1 c0 {2,S} {3,S} 2 Cd u0 {1,S} @@ -907,7 +907,7 @@ S298 = (20.444,'J/(mol*K)','+|-',0.417639), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -918,13 +918,13 @@ entry( index = 41, label = "Cbf", - group = + group = """ 1 * Cbf u0 """, thermo = 'Cbf-CbCbCbf', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -933,7 +933,7 @@ entry( index = 42, label = "Cbf-CbCbCbf", - group = + group = """ 1 * Cbf u0 {2,B} {3,B} {4,B} 2 Cb u0 {1,B} @@ -947,7 +947,7 @@ S298 = (-5,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cbf-CbfCbCb STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", - longDesc = + longDesc = """ """, @@ -956,7 +956,7 @@ entry( index = 43, label = "Cbf-CbCbfCbf", - group = + group = """ 1 * Cbf u0 {2,B} {3,B} {4,B} 2 Cb u0 {1,B} @@ -970,7 +970,7 @@ S298 = (-5,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cbf-CbfCbfCb STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", - longDesc = + longDesc = """ """, @@ -979,7 +979,7 @@ entry( index = 44, label = "Cbf-CbfCbfCbf", - group = + group = """ 1 * Cbf u0 p0 c0 {2,B} {3,B} {6,B} 2 Cbf u0 p0 c0 {1,B} {4,B} {5,B} @@ -1005,7 +1005,7 @@ S298 = (1.8,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cbf-CbfCbfCbf STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", - longDesc = + longDesc = """ The smallest PAH that can have Cbf-CbfCbfCbf is pyrene. Currently the database is restricted that any group with more three Cbf atoms must have all benzene rings explicitly written out. @@ -1017,13 +1017,13 @@ entry( index = 45, label = "Cb", - group = + group = """ 1 * Cb u0 """, thermo = 'Cb-Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1032,7 +1032,7 @@ entry( index = 46, label = "Cb-H", - group = + group = """ 1 * Cb u0 {2,S} 2 H u0 {1,S} @@ -1044,7 +1044,7 @@ S298 = (11.53,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cb-H BENSON""", - longDesc = + longDesc = """ """, @@ -1053,7 +1053,7 @@ entry( index = 47, label = "Cb-O2s", - group = + group = """ 1 * Cb u0 {2,S} 2 O2s u0 {1,S} @@ -1065,7 +1065,7 @@ S298 = (-10.2,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cb-O BENSON Cp1500=3D Cp1000*(Cp1500/Cp1000: Cb/Cd)""", - longDesc = + longDesc = """ """, @@ -1074,7 +1074,7 @@ entry( index = 48, label = "Cb-S", - group = + group = """ 1 * Cb u0 {2,S} 2 S u0 {1,S} @@ -1086,7 +1086,7 @@ S298 = (-0.62,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -1095,14 +1095,14 @@ entry( index = 49, label = "Cb-C", - group = + group = """ 1 * Cb u0 {2,S} 2 C u0 {1,S} """, thermo = 'Cb-Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1111,7 +1111,7 @@ entry( index = 50, label = "Cb-Cs", - group = + group = """ 1 * Cb u0 {2,S} 2 Cs u0 {1,S} @@ -1123,7 +1123,7 @@ S298 = (-7.69,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cb-Cs BENSON""", - longDesc = + longDesc = """ """, @@ -1132,14 +1132,14 @@ entry( index = 51, label = "Cb-Cds", - group = + group = """ 1 * Cb u0 {2,S} 2 [Cd,CO,CS] u0 {1,S} """, thermo = 'Cb-(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1148,7 +1148,7 @@ entry( index = 52, label = "Cb-(Cds-O2d)", - group = + group = """ 1 * Cb u0 {2,S} 2 CO u0 {1,S} {3,D} @@ -1161,7 +1161,7 @@ S298 = (-7.8,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Enthalpy from Cb-CO, entropies and heat capacities assigned value of Cb-Cd""", - longDesc = + longDesc = """ """, @@ -1170,7 +1170,7 @@ entry( index = 53, label = "Cb-(Cds-Cd)", - group = + group = """ 1 Cd u0 {2,S} {3,D} 2 * Cb u0 {1,S} @@ -1178,7 +1178,7 @@ """, thermo = 'Cb-(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1187,7 +1187,7 @@ entry( index = 54, label = "Cb-(Cds-Cds)", - group = + group = """ 1 Cd u0 {2,S} {3,D} 2 * Cb u0 {1,S} @@ -1200,7 +1200,7 @@ S298 = (-7.8,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cb-Cd STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", - longDesc = + longDesc = """ """, @@ -1209,7 +1209,7 @@ entry( index = 55, label = "Cb-(Cds-Cdd)", - group = + group = """ 1 Cd u0 {2,S} {3,D} 2 * Cb u0 {1,S} @@ -1217,7 +1217,7 @@ """, thermo = 'Cb-(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1226,7 +1226,7 @@ entry( index = 56, label = "Cb-(Cds-Cdd-O2d)", - group = + group = """ 1 * Cb u0 {2,S} 2 Cd u0 {1,S} {3,D} @@ -1235,7 +1235,7 @@ """, thermo = 'Cb-(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1244,7 +1244,7 @@ entry( index = 57, label = "Cb-(Cds-Cdd-S2d)", - group = + group = """ 1 * Cb u0 {2,S} 2 Cd u0 {1,S} {3,D} @@ -1253,7 +1253,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1262,7 +1262,7 @@ entry( index = 58, label = "Cb-(Cds-Cdd-Cd)", - group = + group = """ 1 Cd u0 {2,D} {3,S} 2 Cdd u0 {1,D} {4,D} @@ -1271,7 +1271,7 @@ """, thermo = 'Cb-(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1280,7 +1280,7 @@ entry( index = 59, label = "Cb-((CbH)(CddH)CbCd)((H)CbH)(CddH)CbCbCd", - group = + group = """ 1 * Cb u0 p0 c0 {2,B} {3,B} {5,S} 2 Cb u0 {1,B} {4,B} {6,S} @@ -1305,7 +1305,7 @@ S298 = (6.11734,'J/(mol*K)','+|-',1.12453), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -1316,7 +1316,7 @@ entry( index = 60, label = "Cb-((CbH)CbH)((Cdd)CddH)((H)CbH)CbCbCd", - group = + group = """ 1 * Cb u0 p0 c0 {2,B} {3,B} {4,S} 2 Cb u0 {1,B} {5,B} {9,S} @@ -1340,7 +1340,7 @@ S298 = (-0.414307,'J/(mol*K)','+|-',1.46174), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -1351,7 +1351,7 @@ entry( index = 61, label = "Cb-Ct", - group = + group = """ 1 * Cb u0 {2,S} 2 Ct u0 {1,S} @@ -1363,7 +1363,7 @@ S298 = (-7.8,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cb-Ct STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", - longDesc = + longDesc = """ """, @@ -1372,7 +1372,7 @@ entry( index = 62, label = "Cb-(CtN3t)", - group = + group = """ 1 * Cb u0 {2,S} 2 Ct u0 {1,S} {3,T} @@ -1385,7 +1385,7 @@ S298 = (20.5,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1394,7 +1394,7 @@ entry( index = 63, label = "Cb-Cb", - group = + group = """ 1 * Cb u0 {2,S} 2 Cb u0 {1,S} @@ -1406,7 +1406,7 @@ S298 = (-8.64,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cb-Cb BENSON""", - longDesc = + longDesc = """ """, @@ -1415,7 +1415,7 @@ entry( index = 64, label = "Cb-F", - group = + group = """ 1 * Cb u0 {2,S} 2 F1s u0 {1,S} @@ -1427,7 +1427,7 @@ S298 = (15.7765,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ Derived from C6H5F in halogens thermo library """, @@ -1436,7 +1436,7 @@ entry( index = 65, label = "Cb-Cl", - group = + group = """ 1 * Cb u0 {2,S} 2 Cl1s u0 {1,S} @@ -1448,7 +1448,7 @@ S298 = (18.5799,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ Derived from C6H5Cl in halogens thermo library """, @@ -1457,7 +1457,7 @@ entry( index = 66, label = "Cb-Br", - group = + group = """ 1 * Cb u0 {2,S} 2 Br1s u0 {1,S} @@ -1469,7 +1469,7 @@ S298 = (21.3969,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ Derived from C6H5Br in halogens thermo library """, @@ -1478,7 +1478,7 @@ entry( index = 67, label = "Cb-I", - group = + group = """ 1 * Cb u0 {2,S} 2 I1s u0 {1,S} @@ -1490,7 +1490,7 @@ S298 = (23.7,'cal/(mol*K)'), ), shortDesc = """Cb-I BENSON""", - longDesc = + longDesc = """ Thermochemical Kinetics 2nd Ed., by Sidney Benson (Table A4, p.281) Cpdata at 1500K was not in the book, Cpdata at 1500K = Cpdata at 1000K + 0.2 @@ -1500,7 +1500,7 @@ entry( index = 68, label = "Cb-N3s", - group = + group = """ 1 * Cb u0 {2,S} 2 N3s u0 {1,S} @@ -1512,7 +1512,7 @@ S298 = (-9.69,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1521,13 +1521,13 @@ entry( index = 69, label = "Ct", - group = + group = """ 1 * Ct u0 """, thermo = 'Ct-CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1536,7 +1536,7 @@ entry( index = 70, label = "CtBrC", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 Br u0 {1,S} @@ -1549,7 +1549,7 @@ S298 = (36.0814,'cal/(mol*K)','+|-',0.281301), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -1562,7 +1562,7 @@ entry( index = 71, label = "CtCCl", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 Cl u0 {1,S} @@ -1575,7 +1575,7 @@ S298 = (34.0295,'cal/(mol*K)','+|-',0.221361), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -1588,7 +1588,7 @@ entry( index = 72, label = "CtCF", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 F u0 {1,S} @@ -1601,7 +1601,7 @@ S298 = (31.6862,'cal/(mol*K)','+|-',0.166032), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -1615,7 +1615,7 @@ entry( index = 73, label = "Ct-CtH", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -1628,7 +1628,7 @@ S298 = (24.7,'cal/(mol*K)','+|-',0.07), ), shortDesc = """Ct-H STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", - longDesc = + longDesc = """ """, @@ -1637,7 +1637,7 @@ entry( index = 74, label = "Ct-StH", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 [S4t,S6t,S6td] u0 {1,T} @@ -1650,7 +1650,7 @@ S298 = (-9.54,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -1659,7 +1659,7 @@ entry( index = 75, label = "Ct-CtOs", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -1672,7 +1672,7 @@ S298 = (4.91,'cal/(mol*K)','+|-',0.09), ), shortDesc = """Ct-O MELIUS / hc#coh !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -1681,7 +1681,7 @@ entry( index = 76, label = "Ct-CtS", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -1689,7 +1689,7 @@ """, thermo = 'Ct-CtS2', shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", - longDesc = + longDesc = """ """, @@ -1698,7 +1698,7 @@ entry( index = 77, label = "Ct-CtS2", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -1711,7 +1711,7 @@ S298 = (14.57,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -1720,7 +1720,7 @@ entry( index = 78, label = "Ct-CtS4", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -1733,7 +1733,7 @@ S298 = (12.4,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -1742,7 +1742,7 @@ entry( index = 79, label = "Ct-CtS6", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -1755,7 +1755,7 @@ S298 = (6.32,'cal/(mol*K)'), ), shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", - longDesc = + longDesc = """ """, @@ -1764,7 +1764,7 @@ entry( index = 80, label = "Ct-CtC", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -1772,7 +1772,7 @@ """, thermo = 'Ct-CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1781,7 +1781,7 @@ entry( index = 81, label = "Ct-CtCs", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -1794,7 +1794,7 @@ S298 = (6.35,'cal/(mol*K)','+|-',0.09), ), shortDesc = """Ct-Cs STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", - longDesc = + longDesc = """ """, @@ -1803,7 +1803,7 @@ entry( index = 82, label = "Ct-CtCds", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -1811,7 +1811,7 @@ """, thermo = 'Ct-Ct(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1820,7 +1820,7 @@ entry( index = 83, label = "Ct-Ct(Cds-O2d)", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 CO u0 {1,S} {4,D} @@ -1829,7 +1829,7 @@ """, thermo = 'Ct-CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1838,7 +1838,7 @@ entry( index = 84, label = "Ct-Ct(Cds-Cd)", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 Cd u0 {1,S} {4,D} @@ -1847,7 +1847,7 @@ """, thermo = 'Ct-Ct(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1856,7 +1856,7 @@ entry( index = 85, label = "Ct-Ct(Cds-Cds)", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 Cd u0 {1,S} {4,D} @@ -1870,7 +1870,7 @@ S298 = (6.43,'cal/(mol*K)','+|-',0.09), ), shortDesc = """Ct-Cd STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", - longDesc = + longDesc = """ """, @@ -1879,7 +1879,7 @@ entry( index = 86, label = "Ct-Ct(Cds-Cdd)", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 Cd u0 {1,S} {4,D} @@ -1888,7 +1888,7 @@ """, thermo = 'Ct-Ct(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1897,7 +1897,7 @@ entry( index = 87, label = "Ct-Ct(Cds-Cdd-O2d)", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -1907,7 +1907,7 @@ """, thermo = 'Ct-Ct(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1916,7 +1916,7 @@ entry( index = 88, label = "Ct-Ct(Cds-Cdd-S2d)", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -1926,7 +1926,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1935,7 +1935,7 @@ entry( index = 89, label = "Ct-Ct(Cds-Cdd-Cd)", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -1945,7 +1945,7 @@ """, thermo = 'Ct-Ct(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -1954,7 +1954,7 @@ entry( index = 90, label = "Ct-CtCt", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -1967,7 +1967,7 @@ S298 = (5.88,'cal/(mol*K)','+|-',0.09), ), shortDesc = """Ct-Ct STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", - longDesc = + longDesc = """ """, @@ -1976,7 +1976,7 @@ entry( index = 91, label = "Ct-Ct(CtN3t)", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 Ct u0 {1,S} {4,T} @@ -1990,7 +1990,7 @@ S298 = (34.96,'cal/(mol*K)','+|-',1.0464), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2002,7 +2002,7 @@ entry( index = 92, label = "Ct-CtCb", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -2015,7 +2015,7 @@ S298 = (6.43,'cal/(mol*K)','+|-',0.09), ), shortDesc = """Ct-Cb STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714""", - longDesc = + longDesc = """ """, @@ -2024,7 +2024,7 @@ entry( index = 93, label = "Ct-HN", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 H u0 {1,S} @@ -2032,7 +2032,7 @@ """, thermo = None, shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -2041,7 +2041,7 @@ entry( index = 94, label = "Ct-HN5tc", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 H u0 {1,S} @@ -2054,7 +2054,7 @@ S298 = (59.5485,'cal/(mol*K)','+|-',2.94866), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2065,7 +2065,7 @@ entry( index = 95, label = "Ct-NtN", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 N u0 {1,S} @@ -2073,7 +2073,7 @@ """, thermo = None, shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -2082,7 +2082,7 @@ entry( index = 96, label = "Ct-N5tcN", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 N5tc u0 {1,T} @@ -2095,7 +2095,7 @@ S298 = (39.8157,'cal/(mol*K)','+|-',1.39954), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2106,7 +2106,7 @@ entry( index = 97, label = "Ct-N3tN", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 N3t u0 {1,T} @@ -2119,7 +2119,7 @@ S298 = (31.6607,'cal/(mol*K)','+|-',1.24985), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2130,7 +2130,7 @@ entry( index = 98, label = "Ct-N3tN3s", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 N3t u0 {1,T} @@ -2143,7 +2143,7 @@ S298 = (32.0261,'cal/(mol*K)','+|-',1.09387), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2155,7 +2155,7 @@ entry( index = 99, label = "Ct-NtO", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 O u0 {1,S} @@ -2163,7 +2163,7 @@ """, thermo = None, shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -2172,7 +2172,7 @@ entry( index = 100, label = "Ct-N3tO", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 O u0 {1,S} @@ -2180,7 +2180,7 @@ """, thermo = None, shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -2189,7 +2189,7 @@ entry( index = 101, label = "Ct-N3tOs", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 N3t u0 {1,T} @@ -2202,7 +2202,7 @@ S298 = (30.5008,'cal/(mol*K)','+|-',0.661758), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2213,7 +2213,7 @@ entry( index = 102, label = "Ct-N5tcO", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 O u0 {1,S} @@ -2226,7 +2226,7 @@ S298 = (38.0611,'cal/(mol*K)','+|-',1.48179), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2237,7 +2237,7 @@ entry( index = 103, label = "Ct-NtC", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 N u0 {1,T} @@ -2245,7 +2245,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -2254,7 +2254,7 @@ entry( index = 104, label = "Ct-N5tcC", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 N5tc u0 {1,T} @@ -2262,7 +2262,7 @@ """, thermo = None, shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -2271,7 +2271,7 @@ entry( index = 105, label = "Ct-(N5tcO)C", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 N5tc u0 {1,T} {4,S} @@ -2285,7 +2285,7 @@ S298 = (37.3977,'cal/(mol*K)','+|-',1.00295), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2296,7 +2296,7 @@ entry( index = 106, label = "Ct-N3tC", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 N3t u0 {1,T} @@ -2309,7 +2309,7 @@ S298 = (31.9401,'cal/(mol*K)','+|-',2.94866), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2320,7 +2320,7 @@ entry( index = 107, label = "Ct-N3tCb", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 N3t u0 {1,T} @@ -2333,7 +2333,7 @@ S298 = (0,'J/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -2342,7 +2342,7 @@ entry( index = 108, label = "Ct-N3tCO", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 CO u0 {1,S} {4,D} @@ -2356,7 +2356,7 @@ S298 = (29.7492,'cal/(mol*K)','+|-',1.0527), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2368,7 +2368,7 @@ entry( index = 109, label = "Ct-N3tCt", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 N3t u0 {1,T} @@ -2381,7 +2381,7 @@ S298 = (28.9487,'cal/(mol*K)','+|-',1.33488), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2392,7 +2392,7 @@ entry( index = 110, label = "Ct-CtCt(N3t)", - group = + group = """ 1 * Ct u0 {2,S} {3,T} 2 Ct u0 {1,S} {4,T} @@ -2406,7 +2406,7 @@ S298 = (0,'J/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -2415,7 +2415,7 @@ entry( index = 111, label = "Ct-N3tCd", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 N3t u0 {1,T} @@ -2428,7 +2428,7 @@ S298 = (30.9581,'cal/(mol*K)','+|-',0.654684), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2441,7 +2441,7 @@ entry( index = 112, label = "Ct-N3tCs", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 N3t u0 {1,T} @@ -2454,7 +2454,7 @@ S298 = (29.9778,'cal/(mol*K)','+|-',0.327296), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2469,7 +2469,7 @@ entry( index = 113, label = "Ct-N3tCs(HHH)", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 * Ct u0 {1,S} {6,T} @@ -2485,7 +2485,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -2494,7 +2494,7 @@ entry( index = 114, label = "Ct-CtN", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -2507,7 +2507,7 @@ S298 = (8.19713,'cal/(mol*K)','+|-',3.36656), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2518,7 +2518,7 @@ entry( index = 115, label = "Ct-CtN3sd", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -2531,7 +2531,7 @@ S298 = (8.12398,'cal/(mol*K)','+|-',1.01101), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2542,7 +2542,7 @@ entry( index = 116, label = "Ct-CtN5sdtc", - group = + group = """ 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} @@ -2555,7 +2555,7 @@ S298 = (8.50797,'cal/(mol*K)','+|-',2.00286), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2566,7 +2566,7 @@ entry( index = 117, label = "Ct-CtNOO", - group = + group = """ 1 N5dc u0 {2,S} {3,D} {4,S} 2 * Ct u0 {1,S} {5,T} @@ -2581,7 +2581,7 @@ S298 = (6.23492,'cal/(mol*K)','+|-',1.73864), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2593,13 +2593,13 @@ entry( index = 118, label = "Cdd", - group = + group = """ 1 * Cdd u0 """, thermo = 'Cdd-CdsCds', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -2608,7 +2608,7 @@ entry( index = 119, label = "Cdd-OdOd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 O2d u0 {1,D} @@ -2621,7 +2621,7 @@ S298 = (52.46,'cal/(mol*K)','+|-',0.002), ), shortDesc = """CHEMKIN DATABASE: S(group) = S(CO2) + Rln(2)""", - longDesc = + longDesc = """ """, @@ -2630,7 +2630,7 @@ entry( index = 120, label = "Cdd-OdSd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 O2d u0 {1,D} @@ -2643,7 +2643,7 @@ S298 = (55.34,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -2652,7 +2652,7 @@ entry( index = 121, label = "Cdd-SdSd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 S u0 {1,D} @@ -2660,7 +2660,7 @@ """, thermo = 'Cdd-S2dS2d', shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", - longDesc = + longDesc = """ """, @@ -2669,7 +2669,7 @@ entry( index = 122, label = "Cdd-S2dS2d", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 S2d u0 {1,D} @@ -2682,7 +2682,7 @@ S298 = (58.24,'cal/(mol*K)'), ), shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2009""", - longDesc = + longDesc = """ """, @@ -2691,7 +2691,7 @@ entry( index = 123, label = "Cdd-S4S4", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 [S4d,S4dd] u0 {1,D} @@ -2704,7 +2704,7 @@ S298 = (66.19,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -2713,7 +2713,7 @@ entry( index = 124, label = "Cdd-S2S4", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 S2d u0 {1,D} @@ -2726,7 +2726,7 @@ S298 = (65.93,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -2735,7 +2735,7 @@ entry( index = 125, label = "Cdd-CdOd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 C u0 {1,D} @@ -2743,7 +2743,7 @@ """, thermo = 'Cdd-CdsOd', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -2752,7 +2752,7 @@ entry( index = 126, label = "Cdd-CdsOd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cd u0 {1,D} @@ -2765,7 +2765,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """O=C*=C< currently treat the adjacent C as Ck""", - longDesc = + longDesc = """ """, @@ -2774,7 +2774,7 @@ entry( index = 127, label = "Cdd-(CdN)Od", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cd u0 {1,D} {4,S} @@ -2788,7 +2788,7 @@ S298 = (35.9268,'cal/(mol*K)','+|-',3.0713), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2799,7 +2799,7 @@ entry( index = 128, label = "Cdd-CddOd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} @@ -2807,7 +2807,7 @@ """, thermo = 'Cdd-(Cdd-Cd)O2d', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -2816,7 +2816,7 @@ entry( index = 129, label = "Cdd-(Cdd-O2d)O2d", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -2825,7 +2825,7 @@ """, thermo = 'Cdd-CdsOd', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -2834,7 +2834,7 @@ entry( index = 130, label = "Cdd-(Cdd-Cd)O2d", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -2843,7 +2843,7 @@ """, thermo = 'Cdd-CdsOd', shortDesc = """O=C*=C= currently not defined. Assigned same value as Ca""", - longDesc = + longDesc = """ """, @@ -2852,7 +2852,7 @@ entry( index = 131, label = "Cdd-(Cdd)CddO2d", - group = + group = """ 1 * Cdd u0 p0 c0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -2866,7 +2866,7 @@ S298 = (110.124,'J/(mol*K)','+|-',0.835278), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -2877,7 +2877,7 @@ entry( index = 132, label = "Cdd-(CddN)Od", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -2891,7 +2891,7 @@ S298 = (31.9664,'cal/(mol*K)','+|-',1.52989), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -2902,7 +2902,7 @@ entry( index = 133, label = "Cdd-CdSd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 C u0 {1,D} @@ -2915,7 +2915,7 @@ S298 = (34.24,'cal/(mol*K)'), ), shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", - longDesc = + longDesc = """ """, @@ -2924,7 +2924,7 @@ entry( index = 134, label = "Cdd-CdsSd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cd u0 {1,D} @@ -2932,7 +2932,7 @@ """, thermo = 'Cdd-CdsS6d', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -2941,7 +2941,7 @@ entry( index = 135, label = "Cdd-CdsS2d", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cd u0 {1,D} @@ -2954,7 +2954,7 @@ S298 = (34.24,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -2963,7 +2963,7 @@ entry( index = 136, label = "Cdd-CdsS4d", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cd u0 {1,D} @@ -2976,7 +2976,7 @@ S298 = (34.24,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -2985,7 +2985,7 @@ entry( index = 137, label = "Cdd-CdsS6d", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cd u0 {1,D} @@ -2998,7 +2998,7 @@ S298 = (34.13,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -3007,7 +3007,7 @@ entry( index = 138, label = "Cdd-CddSd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} @@ -3015,7 +3015,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -3024,7 +3024,7 @@ entry( index = 139, label = "Cdd-(Cdd-S2d)S2d", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -3033,7 +3033,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -3042,7 +3042,7 @@ entry( index = 140, label = "Cdd-(Cdd-Cd)S2d", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -3051,7 +3051,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -3060,7 +3060,7 @@ entry( index = 141, label = "Cdd-CdCd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 C u0 {1,D} @@ -3068,7 +3068,7 @@ """, thermo = 'Cdd-CdsCds', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -3077,7 +3077,7 @@ entry( index = 142, label = "Cdd-CddCdd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} @@ -3085,7 +3085,7 @@ """, thermo = 'Cdd-(Cdd-Cd)(Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -3094,7 +3094,7 @@ entry( index = 143, label = "Cdd-(Cdd-O2d)(Cdd-O2d)", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -3104,7 +3104,7 @@ """, thermo = 'Cdd-CdsCds', shortDesc = """O=C=C*=C=O, currently not defined. Assigned same value as Ca""", - longDesc = + longDesc = """ """, @@ -3113,7 +3113,7 @@ entry( index = 144, label = "Cdd-(O2d)(O2d)CddCdd", - group = + group = """ 1 * Cdd u0 p0 c0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -3128,7 +3128,7 @@ S298 = (55.0621,'J/(mol*K)','+|-',0.417639), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -3139,7 +3139,7 @@ entry( index = 145, label = "Cdd-(Cdd-S2d)(Cdd-S2d)", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -3149,7 +3149,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -3158,7 +3158,7 @@ entry( index = 146, label = "Cdd-(Cdd-O2d)(Cdd-Cd)", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -3168,7 +3168,7 @@ """, thermo = 'Cdd-(Cdd-O2d)Cds', shortDesc = """O=C=C*=C=C, currently not defined. Assigned same value as Ca""", - longDesc = + longDesc = """ """, @@ -3177,7 +3177,7 @@ entry( index = 147, label = "Cdd-(Cdd-S2d)(Cdd-Cd)", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -3187,7 +3187,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -3196,7 +3196,7 @@ entry( index = 148, label = "Cdd-(Cdd-Cd)(Cdd-Cd)", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -3206,7 +3206,7 @@ """, thermo = 'Cdd-CdsCds', shortDesc = """C=C=C*=C=C, currently not defined. Assigned same value as Ca""", - longDesc = + longDesc = """ """, @@ -3215,7 +3215,7 @@ entry( index = 149, label = "Cdd-(Cdd-O2d)(Cdd-N3d)", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -3230,7 +3230,7 @@ S298 = (38.4995,'cal/(mol*K)','+|-',3.04111), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3241,7 +3241,7 @@ entry( index = 150, label = "Cdd-CddCds", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} @@ -3249,7 +3249,7 @@ """, thermo = 'Cdd-(Cdd-Cd)(Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -3258,7 +3258,7 @@ entry( index = 151, label = "Cdd-(Cdd-O2d)Cds", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -3272,7 +3272,7 @@ S298 = (38.2736,'cal/(mol*K)','+|-',0.677437), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3288,7 +3288,7 @@ entry( index = 152, label = "Cdd-(Cdd-S2d)Cds", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -3297,7 +3297,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -3306,7 +3306,7 @@ entry( index = 153, label = "Cdd-(Cdd-Cd)Cds", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} @@ -3315,7 +3315,7 @@ """, thermo = 'Cdd-CdsCds', shortDesc = """C=C=C*=C<, currently not defined. Assigned same value as Ca""", - longDesc = + longDesc = """ """, @@ -3324,7 +3324,7 @@ entry( index = 154, label = "Cdd-(Cd)(HH)CdCdd", - group = + group = """ 1 Cd u0 {2,D} {4,S} {5,S} 2 * Cdd u0 p0 c0 {1,D} {3,D} @@ -3340,7 +3340,7 @@ S298 = (68.1511,'J/(mol*K)','+|-',0.522049), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -3352,7 +3352,7 @@ entry( index = 155, label = "Cdd-(CbH)(Cd)CdCdd", - group = + group = """ 1 Cd u0 {2,D} {4,S} {5,S} 2 * Cdd u0 p0 c0 {1,D} {3,D} @@ -3368,7 +3368,7 @@ S298 = (5.70303,'J/(mol*K)','+|-',0.511501), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -3380,7 +3380,7 @@ entry( index = 156, label = "Cdd-CdsCds", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 Cd u0 {1,D} @@ -3393,7 +3393,7 @@ S298 = (6,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Benson's Ca""", - longDesc = + longDesc = """ """, @@ -3402,7 +3402,7 @@ entry( index = 157, label = "Cdd-NC", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 N u0 {1,D} @@ -3415,7 +3415,7 @@ S298 = (13.6662,'cal/(mol*K)','+|-',1.91736), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3426,7 +3426,7 @@ entry( index = 158, label = "Cdd-N3dCd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 N3d u0 {1,D} @@ -3439,7 +3439,7 @@ S298 = (12.4036,'cal/(mol*K)','+|-',1.8475), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3450,7 +3450,7 @@ entry( index = 159, label = "Cdd-N3dCdd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 N3d u0 {1,D} @@ -3463,7 +3463,7 @@ S298 = (11.3784,'cal/(mol*K)','+|-',2.23303), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3474,7 +3474,7 @@ entry( index = 160, label = "Cdd-(N3dH)Cdd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 N3d u0 {1,D} {4,S} @@ -3488,7 +3488,7 @@ S298 = (12.169,'cal/(mol*K)','+|-',2.07897), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3499,7 +3499,7 @@ entry( index = 161, label = "Cdd-NO", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 N u0 {1,D} @@ -3512,7 +3512,7 @@ S298 = (40.0573,'cal/(mol*K)','+|-',3.3261), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3523,7 +3523,7 @@ entry( index = 162, label = "Cdd-N3dOd", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 N3d u0 {1,D} @@ -3536,7 +3536,7 @@ S298 = (38.0639,'cal/(mol*K)','+|-',1.77894), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3548,7 +3548,7 @@ entry( index = 163, label = "Cdd-NN", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 N u0 {1,D} @@ -3561,7 +3561,7 @@ S298 = (17.9896,'cal/(mol*K)','+|-',3.2759), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3572,7 +3572,7 @@ entry( index = 164, label = "Cdd-N3dN3d", - group = + group = """ 1 * Cdd u0 {2,D} {3,D} 2 N3d u0 {1,D} @@ -3585,7 +3585,7 @@ S298 = (18.2957,'cal/(mol*K)','+|-',3.63345), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3596,13 +3596,13 @@ entry( index = 165, label = "Cds", - group = + group = """ 1 * [Cd,CO,CS] u0 """, thermo = 'Cds-CdsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -3611,7 +3611,7 @@ entry( index = 166, label = "COBrBrO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 Br u0 {1,S} @@ -3625,7 +3625,7 @@ S298 = (75.0212,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3636,7 +3636,7 @@ entry( index = 167, label = "CdBrBrC", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Br u0 {1,S} @@ -3650,7 +3650,7 @@ S298 = (47.5723,'cal/(mol*K)','+|-',0.279815), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3664,7 +3664,7 @@ entry( index = 168, label = "CdBrBrCdd", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Br u0 {1,S} @@ -3678,7 +3678,7 @@ S298 = (48.4201,'cal/(mol*K)','+|-',0.364352), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3692,7 +3692,7 @@ entry( index = 169, label = "Cd(Cdd-Od)BrBr", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -3707,7 +3707,7 @@ S298 = (81.2627,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3718,7 +3718,7 @@ entry( index = 170, label = "COBrClO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 Cl u0 {1,S} @@ -3732,7 +3732,7 @@ S298 = (72.0675,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3743,7 +3743,7 @@ entry( index = 171, label = "CdBrCCl", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cl u0 {1,S} @@ -3757,7 +3757,7 @@ S298 = (45.2633,'cal/(mol*K)','+|-',0.232649), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3769,7 +3769,7 @@ entry( index = 172, label = "Cd(Cdd-O2d)ClBr", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -3784,7 +3784,7 @@ S298 = (78.3906,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3795,7 +3795,7 @@ entry( index = 173, label = "COClClO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 Cl u0 {1,S} @@ -3809,7 +3809,7 @@ S298 = (69.1372,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3820,7 +3820,7 @@ entry( index = 174, label = "CdCClCl", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cl u0 {1,S} @@ -3834,7 +3834,7 @@ S298 = (41.8561,'cal/(mol*K)','+|-',0.228482), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3847,7 +3847,7 @@ entry( index = 175, label = "CdCddClCl", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cl u0 {1,S} @@ -3861,7 +3861,7 @@ S298 = (43.0609,'cal/(mol*K)','+|-',0.324424), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3874,7 +3874,7 @@ entry( index = 176, label = "Cd(Cdd-Od)ClCl", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -3889,7 +3889,7 @@ S298 = (75.5269,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3900,7 +3900,7 @@ entry( index = 177, label = "COBrFO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 F u0 {1,S} @@ -3914,7 +3914,7 @@ S298 = (69.0582,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3925,7 +3925,7 @@ entry( index = 178, label = "CdBrCF", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 F u0 {1,S} @@ -3939,7 +3939,7 @@ S298 = (42.6519,'cal/(mol*K)','+|-',0.218195), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3950,7 +3950,7 @@ entry( index = 179, label = "Cd(Cdd-O2d)FBr", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -3965,7 +3965,7 @@ S298 = (75.8337,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -3976,7 +3976,7 @@ entry( index = 180, label = "COClFO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 F u0 {1,S} @@ -3990,7 +3990,7 @@ S298 = (66.1682,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4001,7 +4001,7 @@ entry( index = 181, label = "CdCClF", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 F u0 {1,S} @@ -4015,7 +4015,7 @@ S298 = (39.8406,'cal/(mol*K)','+|-',0.20793), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4027,7 +4027,7 @@ entry( index = 182, label = "Cd(Cdd-O2d)FCl", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -4042,7 +4042,7 @@ S298 = (72.8961,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4053,7 +4053,7 @@ entry( index = 183, label = "COFFO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 F u0 {1,S} @@ -4067,7 +4067,7 @@ S298 = (63.1999,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4078,7 +4078,7 @@ entry( index = 184, label = "CdCFF", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 F u0 {1,S} @@ -4092,7 +4092,7 @@ S298 = (36.7727,'cal/(mol*K)','+|-',0.187595), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4106,7 +4106,7 @@ entry( index = 185, label = "CdCddFF", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 F u0 {1,S} @@ -4120,7 +4120,7 @@ S298 = (37.6055,'cal/(mol*K)','+|-',0.281581), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4134,7 +4134,7 @@ entry( index = 186, label = "Cd(Cdd-Od)FF", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -4149,7 +4149,7 @@ S298 = (70.5596,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4160,7 +4160,7 @@ entry( index = 187, label = "COBrHO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 H u0 {1,S} @@ -4174,7 +4174,7 @@ S298 = (271.223,'J/(mol*K)'), ), shortDesc = """G4 calc""", - longDesc = + longDesc = """ ODCBr in CHOBr_G4 thermo library """, @@ -4183,7 +4183,7 @@ entry( index = 188, label = "CdBrCH", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 H u0 {1,S} @@ -4197,7 +4197,7 @@ S298 = (37.4419,'cal/(mol*K)','+|-',0.20732), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4211,7 +4211,7 @@ entry( index = 189, label = "CdBrCddH", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 H u0 {1,S} @@ -4225,7 +4225,7 @@ S298 = (38.5178,'cal/(mol*K)','+|-',0.322564), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4239,7 +4239,7 @@ entry( index = 190, label = "Cd(Cdd-Od)BrH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -4254,7 +4254,7 @@ S298 = (70.5685,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4265,7 +4265,7 @@ entry( index = 191, label = "COClHO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 H u0 {1,S} @@ -4279,7 +4279,7 @@ S298 = (61.943,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4290,7 +4290,7 @@ entry( index = 192, label = "CdCClH", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 H u0 {1,S} @@ -4304,7 +4304,7 @@ S298 = (34.7433,'cal/(mol*K)','+|-',0.171213), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4317,7 +4317,7 @@ entry( index = 193, label = "CdCddClH", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 H u0 {1,S} @@ -4331,7 +4331,7 @@ S298 = (35.8666,'cal/(mol*K)','+|-',0.290538), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4344,7 +4344,7 @@ entry( index = 194, label = "Cd(Cdd-Od)ClH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -4359,7 +4359,7 @@ S298 = (67.7298,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4370,7 +4370,7 @@ entry( index = 195, label = "COFHO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 H u0 {1,S} @@ -4384,7 +4384,7 @@ S298 = (58.89,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4395,7 +4395,7 @@ entry( index = 196, label = "CdCFH", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 H u0 {1,S} @@ -4409,7 +4409,7 @@ S298 = (32.2947,'cal/(mol*K)','+|-',0.139618), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4423,7 +4423,7 @@ entry( index = 197, label = "CdCddFH", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 H u0 {1,S} @@ -4437,7 +4437,7 @@ S298 = (33.0088,'cal/(mol*K)','+|-',0.24616), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4451,7 +4451,7 @@ entry( index = 198, label = "Cd(Cdd-Od)FH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -4466,7 +4466,7 @@ S298 = (64.9946,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4477,7 +4477,7 @@ entry( index = 199, label = "COBrOO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 O u0 {1,S} @@ -4491,7 +4491,7 @@ S298 = (36.1862,'cal/(mol*K)','+|-',0.509197), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4505,7 +4505,7 @@ entry( index = 200, label = "CdBrCO", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 O u0 {1,S} @@ -4519,7 +4519,7 @@ S298 = (18.6973,'cal/(mol*K)','+|-',0.21707), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4533,7 +4533,7 @@ entry( index = 201, label = "CdBrCddO", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 O u0 {1,S} @@ -4547,7 +4547,7 @@ S298 = (19.3282,'cal/(mol*K)','+|-',0.478137), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4561,7 +4561,7 @@ entry( index = 202, label = "Cd(Cdd-Od)BrO", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -4576,7 +4576,7 @@ S298 = (51.8483,'cal/(mol*K)','+|-',1.37094), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4587,7 +4587,7 @@ entry( index = 203, label = "COClOO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 O u0 {1,S} @@ -4601,7 +4601,7 @@ S298 = (36.7364,'cal/(mol*K)','+|-',0.62001), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4614,7 +4614,7 @@ entry( index = 204, label = "CdCClO", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 O u0 {1,S} @@ -4628,7 +4628,7 @@ S298 = (15.8607,'cal/(mol*K)','+|-',0.22065), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4642,7 +4642,7 @@ entry( index = 205, label = "CdClCddO", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 O u0 {1,S} @@ -4656,7 +4656,7 @@ S298 = (16.2031,'cal/(mol*K)','+|-',0.548454), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4670,7 +4670,7 @@ entry( index = 206, label = "Cd(Cdd-Od)ClO", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -4685,7 +4685,7 @@ S298 = (49.2622,'cal/(mol*K)','+|-',1.11975), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4697,7 +4697,7 @@ entry( index = 207, label = "COFOO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 O u0 {1,S} @@ -4711,7 +4711,7 @@ S298 = (34.5996,'cal/(mol*K)','+|-',0.691353), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4724,7 +4724,7 @@ entry( index = 208, label = "CdCFO", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 O u0 {1,S} @@ -4738,7 +4738,7 @@ S298 = (12.7998,'cal/(mol*K)','+|-',0.218272), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4752,7 +4752,7 @@ entry( index = 209, label = "CdCddFO", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 O u0 {1,S} @@ -4766,7 +4766,7 @@ S298 = (13.1568,'cal/(mol*K)','+|-',0.59787), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4779,7 +4779,7 @@ entry( index = 210, label = "Cd(Cdd-Od)FO", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -4794,7 +4794,7 @@ S298 = (45.4935,'cal/(mol*K)','+|-',1.11985), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4806,7 +4806,7 @@ entry( index = 211, label = "COBrCO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -4820,7 +4820,7 @@ S298 = (43.5232,'cal/(mol*K)','+|-',0.359914), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4834,7 +4834,7 @@ entry( index = 212, label = "COBrCsO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 Cs u0 {1,S} @@ -4848,7 +4848,7 @@ S298 = (45.2129,'cal/(mol*K)','+|-',0.270098), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4862,7 +4862,7 @@ entry( index = 213, label = "CdBrCC", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -4876,7 +4876,7 @@ S298 = (17.5739,'cal/(mol*K)','+|-',0.349807), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4890,7 +4890,7 @@ entry( index = 214, label = "CdBrCsCd", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cs u0 {1,S} @@ -4904,7 +4904,7 @@ S298 = (17.2098,'cal/(mol*K)','+|-',0.212127), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4918,7 +4918,7 @@ entry( index = 215, label = "CdBrCtCd", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Ct u0 {1,S} @@ -4932,7 +4932,7 @@ S298 = (17.7803,'cal/(mol*K)','+|-',0.620673), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4945,7 +4945,7 @@ entry( index = 216, label = "CdBrCddC", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -4959,7 +4959,7 @@ S298 = (18.6686,'cal/(mol*K)','+|-',0.471722), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -4973,7 +4973,7 @@ entry( index = 217, label = "Cd(Cdd-Od)CBr", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -4988,7 +4988,7 @@ S298 = (51.0559,'cal/(mol*K)','+|-',0.566797), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5002,7 +5002,7 @@ entry( index = 218, label = "COCClO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -5016,7 +5016,7 @@ S298 = (40.7814,'cal/(mol*K)','+|-',0.430224), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5029,7 +5029,7 @@ entry( index = 219, label = "COCsClO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 Cs u0 {1,S} @@ -5043,7 +5043,7 @@ S298 = (42.0164,'cal/(mol*K)','+|-',0.319723), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5056,7 +5056,7 @@ entry( index = 220, label = "CdCCCl", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -5070,7 +5070,7 @@ S298 = (13.9508,'cal/(mol*K)','+|-',0.364657), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5084,7 +5084,7 @@ entry( index = 221, label = "CdCsCdCl", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cs u0 {1,S} @@ -5098,7 +5098,7 @@ S298 = (14.3323,'cal/(mol*K)','+|-',0.211706), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5112,7 +5112,7 @@ entry( index = 222, label = "CdCtCdCl", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Ct u0 {1,S} @@ -5126,7 +5126,7 @@ S298 = (14.5227,'cal/(mol*K)','+|-',0.559135), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5140,7 +5140,7 @@ entry( index = 223, label = "CdCddCCl", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -5154,7 +5154,7 @@ S298 = (15.2638,'cal/(mol*K)','+|-',0.43277), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5168,7 +5168,7 @@ entry( index = 224, label = "Cd(Cdd-Od)CCl", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -5183,7 +5183,7 @@ S298 = (47.7699,'cal/(mol*K)','+|-',0.752692), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5195,7 +5195,7 @@ entry( index = 225, label = "COCFO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -5209,7 +5209,7 @@ S298 = (38.0895,'cal/(mol*K)','+|-',0.503512), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5222,7 +5222,7 @@ entry( index = 226, label = "COCsFO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 Cs u0 {1,S} @@ -5236,7 +5236,7 @@ S298 = (39.3957,'cal/(mol*K)','+|-',0.333558), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5250,7 +5250,7 @@ entry( index = 227, label = "CdCCF", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -5264,7 +5264,7 @@ S298 = (10.8538,'cal/(mol*K)','+|-',0.332542), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5278,7 +5278,7 @@ entry( index = 228, label = "CdCsCdF", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cs u0 {1,S} @@ -5292,7 +5292,7 @@ S298 = (11.9635,'cal/(mol*K)','+|-',0.195538), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5306,7 +5306,7 @@ entry( index = 229, label = "CdCtCdF", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Ct u0 {1,S} @@ -5320,7 +5320,7 @@ S298 = (11.7419,'cal/(mol*K)','+|-',0.49337), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5334,7 +5334,7 @@ entry( index = 230, label = "CdCddCF", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -5348,7 +5348,7 @@ S298 = (12.3646,'cal/(mol*K)','+|-',0.402915), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5362,7 +5362,7 @@ entry( index = 231, label = "Cd(Cdd-Od)CF", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -5377,7 +5377,7 @@ S298 = (45.0224,'cal/(mol*K)','+|-',0.989911), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -5388,7 +5388,7 @@ entry( index = 232, label = "Cds-OdHH", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5402,7 +5402,7 @@ S298 = (53.68,'cal/(mol*K)','+|-',0.06), ), shortDesc = """CO-HH BENSON !!!WARNING! Cp1500 value taken as Cp1000, S(group) = S(CH2O) + Rln(2)""", - longDesc = + longDesc = """ """, @@ -5411,7 +5411,7 @@ entry( index = 233, label = "Cds-OdOsH", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5425,7 +5425,7 @@ S298 = (124.04,'J/(mol*K)','+|-',4.68), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -5436,7 +5436,7 @@ entry( index = 234, label = "CO-SH", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5445,7 +5445,7 @@ """, thermo = 'CO-S2H', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -5454,7 +5454,7 @@ entry( index = 235, label = "CO-S2H", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5468,7 +5468,7 @@ S298 = (41.26,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -5477,7 +5477,7 @@ entry( index = 236, label = "CO-S4H", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5491,7 +5491,7 @@ S298 = (39.05,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -5500,7 +5500,7 @@ entry( index = 237, label = "CO-S6H", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5514,7 +5514,7 @@ S298 = (48.01,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -5523,7 +5523,7 @@ entry( index = 238, label = "Cds-OdOsOs", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5537,7 +5537,7 @@ S298 = (22.66,'J/(mol*K)','+|-',7), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -5548,7 +5548,7 @@ entry( index = 239, label = "CO-CsSs", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5562,7 +5562,7 @@ S298 = (20.3,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -5571,7 +5571,7 @@ entry( index = 240, label = "CO-OsSs", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5585,7 +5585,7 @@ S298 = (16.37,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -5594,7 +5594,7 @@ entry( index = 241, label = "Cds-OdCH", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5603,7 +5603,7 @@ """, thermo = 'Cds-OdCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -5612,7 +5612,7 @@ entry( index = 242, label = "Cds-OdCsH", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5626,7 +5626,7 @@ S298 = (145.46,'J/(mol*K)','+|-',2.42), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -5637,7 +5637,7 @@ entry( index = 243, label = "Cds-OdCdsH", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5646,7 +5646,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -5655,7 +5655,7 @@ entry( index = 244, label = "Cds-O2d(Cds-O2d)H", - group = + group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 CO u0 {1,S} {5,D} @@ -5670,7 +5670,7 @@ S298 = (140.49,'J/(mol*K)','+|-',1.98), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -5681,7 +5681,7 @@ entry( index = 245, label = "Cds-O2d(Cds-Cd)H", - group = + group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -5696,7 +5696,7 @@ S298 = (129.26,'J/(mol*K)','+|-',5.71), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -5707,7 +5707,7 @@ entry( index = 246, label = "Cds-O2d(Cds-Cds)H", - group = + group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -5722,7 +5722,7 @@ S298 = (33.4,'cal/(mol*K)','+|-',0.15), ), shortDesc = """CO-CdH Hf BOZZELLI S,Cp =3D CO/C/H-del(cd syst) !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -5731,7 +5731,7 @@ entry( index = 247, label = "Cds-O2d(Cds-Cdd)H", - group = + group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -5741,7 +5741,7 @@ """, thermo = 'Cds-O2d(Cds-Cdd-Cd)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -5750,7 +5750,7 @@ entry( index = 248, label = "Cds-O2d(Cds-Cdd-O2d)H", - group = + group = """ 1 * CO u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -5761,7 +5761,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -5770,7 +5770,7 @@ entry( index = 249, label = "Cds-O2d(Cds-Cdd-Cd)H", - group = + group = """ 1 * CO u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -5781,7 +5781,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -5790,7 +5790,7 @@ entry( index = 250, label = "Cds-OdCtH", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5799,7 +5799,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -5808,7 +5808,7 @@ entry( index = 251, label = "Cds-OdCbH", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5817,7 +5817,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -5826,7 +5826,7 @@ entry( index = 252, label = "Cds-OdCOs", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5835,7 +5835,7 @@ """, thermo = 'Cds-OdCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -5844,7 +5844,7 @@ entry( index = 253, label = "Cds-OdCsOs", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5858,7 +5858,7 @@ S298 = (43.52,'J/(mol*K)','+|-',3.33), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -5869,7 +5869,7 @@ entry( index = 254, label = "Cds-OdCdsOs", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -5878,7 +5878,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -5887,7 +5887,7 @@ entry( index = 255, label = "Cds-O2d(Cds-O2d)O2s", - group = + group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 CO u0 {1,S} {5,D} @@ -5902,7 +5902,7 @@ S298 = (39.37,'J/(mol*K)','+|-',3.92), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -5913,7 +5913,7 @@ entry( index = 256, label = "Cds-O2d(Cds-Cd)O2s", - group = + group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -5928,7 +5928,7 @@ S298 = (33.44,'J/(mol*K)','+|-',8.7), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -5939,7 +5939,7 @@ entry( index = 257, label = "Cds-O2d(Cds-Cds)O2s", - group = + group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -5954,7 +5954,7 @@ S298 = (14.78,'cal/(mol*K)','+|-',0.15), ), shortDesc = """CO-OCd RPS + S Coreected !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -5963,7 +5963,7 @@ entry( index = 258, label = "Cds-O2d(Cds-Cdd)O2s", - group = + group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -5973,7 +5973,7 @@ """, thermo = 'Cds-O2d(Cds-Cdd-Cd)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -5982,7 +5982,7 @@ entry( index = 259, label = "Cds-O2d(Cds-Cdd-O2d)O2s", - group = + group = """ 1 * CO u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -5993,7 +5993,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6002,7 +6002,7 @@ entry( index = 260, label = "Cds-O2d(Cds-Cdd-Cd)O2s", - group = + group = """ 1 * CO u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -6013,7 +6013,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6022,7 +6022,7 @@ entry( index = 261, label = "Cds-OdCtOs", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6031,7 +6031,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6040,7 +6040,7 @@ entry( index = 262, label = "Cds-OdCbOs", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6054,7 +6054,7 @@ S298 = (14.78,'cal/(mol*K)','+|-',0.15), ), shortDesc = """CO-OCb RPS + S Coreected !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -6063,7 +6063,7 @@ entry( index = 263, label = "Cds-OdCC", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6072,7 +6072,7 @@ """, thermo = 'Cds-OdCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6081,7 +6081,7 @@ entry( index = 264, label = "Cds-OdCsCs", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6095,7 +6095,7 @@ S298 = (61.78,'J/(mol*K)','+|-',2.42), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -6106,7 +6106,7 @@ entry( index = 265, label = "Cds-OdCdsCs", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6115,7 +6115,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6124,7 +6124,7 @@ entry( index = 266, label = "Cds-O2d(Cds-O2d)Cs", - group = + group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 CO u0 {1,S} {5,D} @@ -6139,7 +6139,7 @@ S298 = (57.8,'J/(mol*K)','+|-',1.5), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -6150,7 +6150,7 @@ entry( index = 267, label = "Cds-O2d(Cds-Cd)Cs", - group = + group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6165,7 +6165,7 @@ S298 = (47.38,'J/(mol*K)','+|-',5.71), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -6176,7 +6176,7 @@ entry( index = 268, label = "Cds-O2d(Cds-Cds)Cs", - group = + group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6191,7 +6191,7 @@ S298 = (14.6,'cal/(mol*K)','+|-',0.15), ), shortDesc = """CO-CdCs Hf BENSON =3D CO/Cb/C S,Cp !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -6200,7 +6200,7 @@ entry( index = 269, label = "Cds-O2d(Cds-Cdd)Cs", - group = + group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6210,7 +6210,7 @@ """, thermo = 'Cds-O2d(Cds-Cdd-Cd)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6219,7 +6219,7 @@ entry( index = 270, label = "Cds-O2d(Cds-Cdd-O2d)Cs", - group = + group = """ 1 * CO u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -6230,7 +6230,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6239,7 +6239,7 @@ entry( index = 271, label = "Cds-O2d(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * CO u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -6250,7 +6250,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6259,7 +6259,7 @@ entry( index = 272, label = "Cds-OdCdsCds", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6268,7 +6268,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6277,7 +6277,7 @@ entry( index = 273, label = "Cds-O2d(Cds-O2d)(Cds-O2d)", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 CO u0 {1,S} {5,D} @@ -6293,7 +6293,7 @@ S298 = (64.51,'J/(mol*K)','+|-',2.81), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -6304,7 +6304,7 @@ entry( index = 274, label = "Cds-O2d(Cds-Cd)(Cds-O2d)", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -6315,7 +6315,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)(Cds-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6324,7 +6324,7 @@ entry( index = 275, label = "Cds-O2d(Cds-Cds)(Cds-O2d)", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -6335,7 +6335,7 @@ """, thermo = 'Cds-O2d(Cds-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6344,7 +6344,7 @@ entry( index = 276, label = "CO-(CdH)(CdO2d)COCdO2d", - group = + group = """ 1 * CO u0 p0 c0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} {6,S} @@ -6362,7 +6362,7 @@ S298 = (54.3404,'J/(mol*K)','+|-',1.0441), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -6373,7 +6373,7 @@ entry( index = 277, label = "Cds-O2d(Cds-Cdd)(Cds-O2d)", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -6384,7 +6384,7 @@ """, thermo = 'Cds-O2d(Cds-Cdd-Cd)(Cds-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6393,7 +6393,7 @@ entry( index = 278, label = "Cds-O2d(Cds-Cdd-O2d)(Cds-O2d)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6405,7 +6405,7 @@ """, thermo = 'Cds-O2d(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6414,7 +6414,7 @@ entry( index = 279, label = "Cds-O2d(Cds-Cdd-Cd)(Cds-O2d)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6426,7 +6426,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)(Cds-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6435,7 +6435,7 @@ entry( index = 280, label = "Cds-O2d(Cds-Cd)(Cds-Cd)", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -6446,7 +6446,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6455,7 +6455,7 @@ entry( index = 281, label = "Cds-O2d(Cds-Cds)(Cds-Cds)", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -6471,7 +6471,7 @@ S298 = (14.6,'cal/(mol*K)','+|-',0.15), ), shortDesc = """CO-CdCd Estimate BOZZELLI !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -6480,7 +6480,7 @@ entry( index = 282, label = "Cds-O2d(Cds-Cdd)(Cds-Cds)", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -6491,7 +6491,7 @@ """, thermo = 'Cds-O2d(Cds-Cdd-Cd)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6500,7 +6500,7 @@ entry( index = 283, label = "Cds-O2d(Cds-Cdd-O2d)(Cds-Cds)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6512,7 +6512,7 @@ """, thermo = 'Cds-O2d(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6521,7 +6521,7 @@ entry( index = 284, label = "Cds-O2d(Cds-Cdd-Cd)(Cds-Cds)", - group = + group = """ 1 * CO u0 {2,S} {3,S} {5,D} 2 Cd u0 {1,S} {4,D} @@ -6533,7 +6533,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6542,7 +6542,7 @@ entry( index = 285, label = "Cds-O2d(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -6553,7 +6553,7 @@ """, thermo = 'Cds-O2d(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6562,7 +6562,7 @@ entry( index = 286, label = "Cds-O2d(Cds-Cdd-O2d)(Cds-Cdd-O2d)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6575,7 +6575,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6584,7 +6584,7 @@ entry( index = 287, label = "Cds-O2d(Cds-Cdd-Cd)(Cds-Cdd-O2d)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6597,7 +6597,7 @@ """, thermo = 'Cds-O2d(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6606,7 +6606,7 @@ entry( index = 288, label = "Cds-O2d(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6619,7 +6619,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6628,7 +6628,7 @@ entry( index = 289, label = "Cds-OdCtCs", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6637,7 +6637,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6646,7 +6646,7 @@ entry( index = 290, label = "Cds-OdCtCds", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6655,7 +6655,7 @@ """, thermo = 'Cds-OdCt(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6664,7 +6664,7 @@ entry( index = 291, label = "Cds-OdCt(Cds-O2d)", - group = + group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 CO u0 {1,S} {5,D} @@ -6674,7 +6674,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)(Cds-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6683,7 +6683,7 @@ entry( index = 292, label = "Cds-OdCt(Cds-Cd)", - group = + group = """ 1 * CO u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6693,7 +6693,7 @@ """, thermo = 'Cds-OdCt(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6702,7 +6702,7 @@ entry( index = 293, label = "Cds-OdCt(Cds-Cds)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6712,7 +6712,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6721,7 +6721,7 @@ entry( index = 294, label = "Cds-OdCt(Cds-Cdd)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6731,7 +6731,7 @@ """, thermo = 'Cds-OdCt(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6740,7 +6740,7 @@ entry( index = 295, label = "Cds-OdCt(Cds-Cdd-O2d)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6751,7 +6751,7 @@ """, thermo = 'Cds-O2d(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6760,7 +6760,7 @@ entry( index = 296, label = "Cds-OdCt(Cds-Cdd-Cd)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6771,7 +6771,7 @@ """, thermo = 'Cds-OdCt(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6780,7 +6780,7 @@ entry( index = 297, label = "Cds-OdCtCt", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6789,7 +6789,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6798,7 +6798,7 @@ entry( index = 298, label = "Cds-OdCbCs", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6807,7 +6807,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6816,7 +6816,7 @@ entry( index = 299, label = "Cds-OdCbCds", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6825,7 +6825,7 @@ """, thermo = 'Cds-OdCb(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6834,7 +6834,7 @@ entry( index = 300, label = "Cds-OdCb(Cds-O2d)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6844,7 +6844,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)(Cds-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6853,7 +6853,7 @@ entry( index = 301, label = "Cds-OdCb(Cds-Cd)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6863,7 +6863,7 @@ """, thermo = 'Cds-OdCb(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6872,7 +6872,7 @@ entry( index = 302, label = "Cds-OdCb(Cds-Cds)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6882,7 +6882,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6891,7 +6891,7 @@ entry( index = 303, label = "Cds-OdCb(Cds-Cdd)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6901,7 +6901,7 @@ """, thermo = 'Cds-OdCb(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6910,7 +6910,7 @@ entry( index = 304, label = "Cds-OdCb(Cds-Cdd-O2d)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6921,7 +6921,7 @@ """, thermo = 'Cds-O2d(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6930,7 +6930,7 @@ entry( index = 305, label = "Cds-OdCb(Cds-Cdd-Cd)", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6941,7 +6941,7 @@ """, thermo = 'Cds-OdCb(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6950,7 +6950,7 @@ entry( index = 306, label = "Cds-OdCbCt", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6959,7 +6959,7 @@ """, thermo = 'Cds-OdCt(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6968,7 +6968,7 @@ entry( index = 307, label = "Cds-OdCbCb", - group = + group = """ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -6977,7 +6977,7 @@ """, thermo = 'Cds-O2d(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -6986,7 +6986,7 @@ entry( index = 308, label = "Cds-CdHH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} @@ -6995,7 +6995,7 @@ """, thermo = 'Cds-CdsHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7004,7 +7004,7 @@ entry( index = 309, label = "Cds-CdsHH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -7018,7 +7018,7 @@ S298 = (27.61,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cd-HH BENSON""", - longDesc = + longDesc = """ """, @@ -7027,7 +7027,7 @@ entry( index = 310, label = "Cds-CddHH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -7036,7 +7036,7 @@ """, thermo = 'Cds-(Cdd-Cd)HH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7045,7 +7045,7 @@ entry( index = 311, label = "Cds-(Cdd-O2d)HH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -7060,7 +7060,7 @@ S298 = (57.47,'cal/(mol*K)','+|-',0.1), ), shortDesc = """{CCO/H2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", - longDesc = + longDesc = """ """, @@ -7069,7 +7069,7 @@ entry( index = 312, label = "Cds-(Cdd-S2d)HH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -7079,7 +7079,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7088,7 +7088,7 @@ entry( index = 313, label = "Cds-(Cdd-Cd)HH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -7098,7 +7098,7 @@ """, thermo = 'Cds-CdsHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7107,7 +7107,7 @@ entry( index = 314, label = "Cd-(Cdd)CddHH", - group = + group = """ 1 * Cd u0 p0 c0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -7122,7 +7122,7 @@ S298 = (68.1511,'J/(mol*K)','+|-',0.522049), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -7134,7 +7134,7 @@ entry( index = 315, label = "Cd-(Cd)CddHH", - group = + group = """ 1 * Cd u0 p0 c0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -7149,7 +7149,7 @@ S298 = (24.9144,'J/(mol*K)','+|-',0.348033), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression """, @@ -7158,7 +7158,7 @@ entry( index = 316, label = "Cd-(N3d)CddHH", - group = + group = """ 1 * Cd u0 p0 c0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -7173,7 +7173,7 @@ S298 = (112.588,'J/(mol*K)','+|-',2.08819), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -7184,7 +7184,7 @@ entry( index = 317, label = "Cds-CdOsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} @@ -7198,7 +7198,7 @@ S298 = (33.51,'J/(mol*K)'), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -7209,7 +7209,7 @@ entry( index = 318, label = "Cds-CdsOsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -7223,7 +7223,7 @@ S298 = (6.2,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cd-OH BOZZELLI Hf vin-oh RADOM + C/Cd/H, S&Cp LAY""", - longDesc = + longDesc = """ """, @@ -7232,7 +7232,7 @@ entry( index = 319, label = "Cds-CddOsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -7241,7 +7241,7 @@ """, thermo = 'Cds-(Cdd-Cd)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7250,7 +7250,7 @@ entry( index = 320, label = "Cds-(Cdd-O2d)OsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -7265,7 +7265,7 @@ S298 = (38.17,'cal/(mol*K)','+|-',0.1), ), shortDesc = """{CCO/O/H} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", - longDesc = + longDesc = """ """, @@ -7274,7 +7274,7 @@ entry( index = 321, label = "Cds-(Cdd-Cd)OsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -7284,7 +7284,7 @@ """, thermo = 'Cds-CdsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7293,7 +7293,7 @@ entry( index = 322, label = "Cds-CdSH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} @@ -7302,7 +7302,7 @@ """, thermo = 'Cds-CdsSH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7311,7 +7311,7 @@ entry( index = 323, label = "Cds-CdsSH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -7320,7 +7320,7 @@ """, thermo = 'Cds-CdsS4H', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -7329,7 +7329,7 @@ entry( index = 324, label = "Cds-CdsS2H", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -7343,7 +7343,7 @@ S298 = (12.2,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -7352,7 +7352,7 @@ entry( index = 325, label = "Cds-CdsS4H", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -7366,7 +7366,7 @@ S298 = (5.06,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -7375,7 +7375,7 @@ entry( index = 326, label = "Cds-CdsS6H", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -7389,7 +7389,7 @@ S298 = (13.58,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -7398,7 +7398,7 @@ entry( index = 327, label = "Cds-CddSsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -7407,7 +7407,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7416,7 +7416,7 @@ entry( index = 328, label = "Cds-(Cdd-S2d)SsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -7426,7 +7426,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7435,7 +7435,7 @@ entry( index = 329, label = "Cds-(Cdd-Cd)SsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -7445,7 +7445,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7454,7 +7454,7 @@ entry( index = 330, label = "Cds-CdOsOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} @@ -7468,7 +7468,7 @@ S298 = (-42.69,'J/(mol*K)','+|-',8.63), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -7479,7 +7479,7 @@ entry( index = 331, label = "Cds-CdsOsOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -7488,7 +7488,7 @@ """, thermo = 'Cds-CdsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7497,7 +7497,7 @@ entry( index = 332, label = "Cds-CddOsOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -7506,7 +7506,7 @@ """, thermo = 'Cds-(Cdd-Cd)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7515,7 +7515,7 @@ entry( index = 333, label = "Cds-(Cdd-O2d)OsOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -7530,7 +7530,7 @@ S298 = (13.42,'cal/(mol*K)','+|-',0.1), ), shortDesc = """{CCO/O2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", - longDesc = + longDesc = """ """, @@ -7539,7 +7539,7 @@ entry( index = 334, label = "Cds-(Cdd-Cd)OsOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -7549,7 +7549,7 @@ """, thermo = 'Cds-CdsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7558,7 +7558,7 @@ entry( index = 335, label = "Cds-CdSsSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} @@ -7567,7 +7567,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7576,7 +7576,7 @@ entry( index = 336, label = "Cds-CdsSsSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -7585,7 +7585,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7594,7 +7594,7 @@ entry( index = 337, label = "Cds-CddSsSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -7603,7 +7603,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7612,7 +7612,7 @@ entry( index = 338, label = "Cds-(Cdd-S2d)SsSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -7622,7 +7622,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7631,7 +7631,7 @@ entry( index = 339, label = "Cds-(Cdd-Cd)SsSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -7641,7 +7641,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7650,7 +7650,7 @@ entry( index = 340, label = "Cds-CdCH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} @@ -7659,7 +7659,7 @@ """, thermo = 'Cds-CdsCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7668,7 +7668,7 @@ entry( index = 341, label = "Cds-CdsCsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -7682,7 +7682,7 @@ S298 = (7.97,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cd-CsH BENSON""", - longDesc = + longDesc = """ """, @@ -7691,7 +7691,7 @@ entry( index = 342, label = "Cds-CdsCdsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -7700,7 +7700,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7709,7 +7709,7 @@ entry( index = 343, label = "Cd-Cd(CO)H", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 CO u0 {1,S} {5,D} @@ -7724,7 +7724,7 @@ S298 = (33.51,'J/(mol*K)'), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -7735,7 +7735,7 @@ entry( index = 344, label = "Cd-Cd(CO-O)H", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 CO u0 {1,S} {5,D} {6,S} @@ -7751,7 +7751,7 @@ S298 = (0,'J/(mol*K)'), ), shortDesc = """Dummy""", - longDesc = + longDesc = """ Set to zero to avoid double counting with Cds-O2d(Cds-Cds)O2s """, @@ -7760,7 +7760,7 @@ entry( index = 345, label = "Cds-Cds(Cds-Cd)H", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -7770,7 +7770,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7779,7 +7779,7 @@ entry( index = 346, label = "Cds-Cds(Cds-Cds)H", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -7794,7 +7794,7 @@ S298 = (6.38,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cd-CdH BENSON""", - longDesc = + longDesc = """ """, @@ -7803,7 +7803,7 @@ entry( index = 347, label = "Cds-Cds(Cds-Cdd)H", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -7813,7 +7813,7 @@ """, thermo = 'Cds-Cds(Cds-Cdd-Cd)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7822,7 +7822,7 @@ entry( index = 348, label = "Cd-Cd(CCO)H", - group = + group = """ 1 * Cd u0 {2,S} {4,S} {5,D} 2 Cd u0 {1,S} {3,D} @@ -7838,7 +7838,7 @@ S298 = (33.51,'J/(mol*K)'), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -7849,7 +7849,7 @@ entry( index = 349, label = "Cds-Cds(Cds-Cdd-S2d)H", - group = + group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -7860,7 +7860,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7869,7 +7869,7 @@ entry( index = 350, label = "Cds-Cds(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -7880,7 +7880,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -7889,7 +7889,7 @@ entry( index = 351, label = "Cd-((Cd)(CdCdd)(H)CdCdd)((H)(H)CdH)CdCd", - group = + group = """ 1 Cd u0 {2,S} {4,S} {7,D} 2 * Cd u0 p0 c0 {1,S} {3,D} {8,S} @@ -7911,7 +7911,7 @@ S298 = (24.9144,'J/(mol*K)','+|-',0.348033), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression """, @@ -7920,7 +7920,7 @@ entry( index = 352, label = "Cds-CdsCtH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -7934,7 +7934,7 @@ S298 = (6.38,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cd-CtH BENSON""", - longDesc = + longDesc = """ """, @@ -7943,7 +7943,7 @@ entry( index = 353, label = "Cds-CdsCbH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -7957,7 +7957,7 @@ S298 = (6.38,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cd-CbH BENSON""", - longDesc = + longDesc = """ """, @@ -7966,7 +7966,7 @@ entry( index = 354, label = "Cds-(Cds-Os)CbH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} @@ -7981,7 +7981,7 @@ S298 = (2.958,'cal/(mol*K)'), ), shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ Fitted to CBS-QB3 calculations for OC=Cc1ccccc1 """, @@ -7990,7 +7990,7 @@ entry( index = 355, label = "Cds-CddCsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -7999,7 +7999,7 @@ """, thermo = 'Cds-(Cdd-Cd)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8008,7 +8008,7 @@ entry( index = 356, label = "Cds-(Cdd-O2d)CsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8023,7 +8023,7 @@ S298 = (169.15,'J/(mol*K)','+|-',4.67), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -8034,7 +8034,7 @@ entry( index = 357, label = "Cds-(Cdd-S2d)CsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8044,7 +8044,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8053,7 +8053,7 @@ entry( index = 358, label = "Cds-(Cdd-Cd)CsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8063,7 +8063,7 @@ """, thermo = 'Cds-CdsCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8072,7 +8072,7 @@ entry( index = 359, label = "Cds-CddCdsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -8081,7 +8081,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8090,7 +8090,7 @@ entry( index = 360, label = "Cds-(Cdd-O2d)(Cds-O2d)H", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8101,7 +8101,7 @@ """, thermo = 'Cds-(Cdd-O2d)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8110,7 +8110,7 @@ entry( index = 361, label = "Cds-(Cdd-O2d)(Cds-Cd)H", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8126,7 +8126,7 @@ S298 = (152.19,'J/(mol*K)','+|-',6.6), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -8137,7 +8137,7 @@ entry( index = 362, label = "Cds-(Cdd-O2d)(Cds-Cds)H", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8148,7 +8148,7 @@ """, thermo = 'Cds-(Cdd-O2d)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8157,7 +8157,7 @@ entry( index = 363, label = "Cds-(Cdd-O2d)(Cds-Cdd)H", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8168,7 +8168,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-Cd)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8177,7 +8177,7 @@ entry( index = 364, label = "Cds-(Cdd-O2d)(Cds-Cdd-O2d)H", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -8194,7 +8194,7 @@ S298 = (39.06,'cal/(mol*K)','+|-',0.1), ), shortDesc = """{CCO/H/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", - longDesc = + longDesc = """ """, @@ -8203,7 +8203,7 @@ entry( index = 365, label = "Cds-(Cdd-O2d)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -8215,7 +8215,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8224,7 +8224,7 @@ entry( index = 366, label = "Cds-(Cdd-S2d)(Cds-Cd)H", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8235,7 +8235,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8244,7 +8244,7 @@ entry( index = 367, label = "Cds-(Cdd-S2d)(Cds-Cds)H", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8255,7 +8255,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8264,7 +8264,7 @@ entry( index = 368, label = "Cds-(Cdd-S2d)(Cds-Cdd)H", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8275,7 +8275,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8284,7 +8284,7 @@ entry( index = 369, label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)H", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -8296,7 +8296,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8305,7 +8305,7 @@ entry( index = 370, label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -8317,7 +8317,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8326,7 +8326,7 @@ entry( index = 371, label = "Cds-(Cdd-Cd)(Cds-O2d)H", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8337,7 +8337,7 @@ """, thermo = 'Cd-Cd(CO)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8346,7 +8346,7 @@ entry( index = 372, label = "Cds-(Cdd-Cd)(Cds-Cd)H", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8357,7 +8357,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8366,7 +8366,7 @@ entry( index = 373, label = "Cds-(Cdd-Cd)(Cds-Cds)H", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8377,7 +8377,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8386,7 +8386,7 @@ entry( index = 374, label = "Cds-(Cdd-Cd)(Cds-Cdd)H", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8397,7 +8397,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cdd-Cd)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8406,7 +8406,7 @@ entry( index = 375, label = "Cds-(Cdd-Cd)(Cds-Cdd-O2d)H", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -8418,7 +8418,7 @@ """, thermo = 'Cd-Cd(CCO)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8427,7 +8427,7 @@ entry( index = 376, label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)H", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -8439,7 +8439,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8448,7 +8448,7 @@ entry( index = 377, label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -8460,7 +8460,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8469,7 +8469,7 @@ entry( index = 378, label = "Cds-CddCtH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -8478,7 +8478,7 @@ """, thermo = 'Cds-(Cdd-Cd)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8487,7 +8487,7 @@ entry( index = 379, label = "Cds-(Cdd-O2d)CtH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8497,7 +8497,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8506,7 +8506,7 @@ entry( index = 380, label = "Cds-(Cdd-S2d)CtH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8516,7 +8516,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8525,7 +8525,7 @@ entry( index = 381, label = "Cds-(Cdd-Cd)CtH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8535,7 +8535,7 @@ """, thermo = 'Cds-CdsCtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8544,7 +8544,7 @@ entry( index = 382, label = "Cds-CddCbH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -8553,7 +8553,7 @@ """, thermo = 'Cds-(Cdd-Cd)CbH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8562,7 +8562,7 @@ entry( index = 383, label = "Cds-(Cdd-O2d)CbH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8572,7 +8572,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8581,7 +8581,7 @@ entry( index = 384, label = "Cds-(Cdd-S2d)CbH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8591,7 +8591,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8600,7 +8600,7 @@ entry( index = 385, label = "Cds-(Cdd-Cd)CbH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8610,7 +8610,7 @@ """, thermo = 'Cds-CdsCbH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8619,7 +8619,7 @@ entry( index = 386, label = "Cd-(CbCb)(Cdd)CbCddH", - group = + group = """ 1 * Cd u0 p0 c0 {2,S} {3,D} {4,S} 2 Cb u0 {1,S} {5,B} {6,B} @@ -8636,7 +8636,7 @@ S298 = (5.70303,'J/(mol*K)','+|-',0.511501), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -8648,7 +8648,7 @@ entry( index = 387, label = "Cds-(Cdd-Cd)C=SH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8659,7 +8659,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8668,7 +8668,7 @@ entry( index = 388, label = "Cds-(Cdd-S2d)C=SH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8679,7 +8679,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8688,7 +8688,7 @@ entry( index = 389, label = "Cds-CdsC=SH", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} @@ -8703,7 +8703,7 @@ S298 = (8.3,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -8712,7 +8712,7 @@ entry( index = 390, label = "Cd-C2sCdH", - group = + group = """ 1 * Cd u0 p0 c0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -8726,7 +8726,7 @@ S298 = (40.888,'J/(mol*K)','+|-',0.835278), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -8737,7 +8737,7 @@ entry( index = 391, label = "Cds-CdCO", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} @@ -8746,7 +8746,7 @@ """, thermo = 'Cds-CdsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8755,7 +8755,7 @@ entry( index = 392, label = "Cds-CdsCdsOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -8764,7 +8764,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8773,7 +8773,7 @@ entry( index = 393, label = "Cds-Cds(Cds-O2d)O2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 CO u0 {1,S} {5,D} @@ -8788,7 +8788,7 @@ S298 = (-14.6,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cd-OCO adj BENSON for RADOM c*coh""", - longDesc = + longDesc = """ """, @@ -8797,7 +8797,7 @@ entry( index = 394, label = "Cds-Cds(Cds-Cd)O2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -8807,7 +8807,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8816,7 +8816,7 @@ entry( index = 395, label = "Cds-Cds(Cds-Cds)O2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -8831,7 +8831,7 @@ S298 = (-14.4,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cd-OCd jwb need calc""", - longDesc = + longDesc = """ """, @@ -8840,7 +8840,7 @@ entry( index = 396, label = "Cds-Cds(Cds-Cdd)O2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -8850,7 +8850,7 @@ """, thermo = 'Cds-Cds(Cds-Cdd-Cd)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8859,7 +8859,7 @@ entry( index = 397, label = "Cds-Cds(Cds-Cdd-O2d)O2s", - group = + group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -8870,7 +8870,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8879,7 +8879,7 @@ entry( index = 398, label = "Cds-Cds(Cds-Cdd-Cd)O2s", - group = + group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -8890,7 +8890,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8899,7 +8899,7 @@ entry( index = 399, label = "Cds-CdsCtOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -8908,7 +8908,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8917,7 +8917,7 @@ entry( index = 400, label = "Cds-CdsCbOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -8931,7 +8931,7 @@ S298 = (-14.4,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cd-OCb jwb need calc""", - longDesc = + longDesc = """ """, @@ -8940,7 +8940,7 @@ entry( index = 401, label = "Cds-CddCdsOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -8949,7 +8949,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8958,7 +8958,7 @@ entry( index = 402, label = "Cds-(Cdd-O2d)(Cds-O2d)O2s", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8969,7 +8969,7 @@ """, thermo = 'Cds-(Cdd-O2d)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8978,7 +8978,7 @@ entry( index = 403, label = "Cds-(Cdd-O2d)(Cds-Cd)O2s", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -8989,7 +8989,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -8998,7 +8998,7 @@ entry( index = 404, label = "Cds-(Cdd-O2d)(Cds-Cds)O2s", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9009,7 +9009,7 @@ """, thermo = 'Cds-(Cdd-O2d)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9018,7 +9018,7 @@ entry( index = 405, label = "Cds-(Cdd-O2d)(Cds-Cdd)O2s", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9029,7 +9029,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-Cd)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9038,7 +9038,7 @@ entry( index = 406, label = "Cds-(Cdd-O2d)(Cds-Cdd-O2d)O2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -9055,7 +9055,7 @@ S298 = (17.73,'cal/(mol*K)','+|-',0.1), ), shortDesc = """{CCO/O/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", - longDesc = + longDesc = """ """, @@ -9064,7 +9064,7 @@ entry( index = 407, label = "Cds-(Cdd-O2d)(Cds-Cdd-Cd)O2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -9076,7 +9076,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9085,7 +9085,7 @@ entry( index = 408, label = "Cds-(Cdd-Cd)(Cds-Cd)O2s", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9096,7 +9096,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9105,7 +9105,7 @@ entry( index = 409, label = "Cds-(Cdd-Cd)(Cds-Cds)O2s", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9116,7 +9116,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9125,7 +9125,7 @@ entry( index = 410, label = "Cds-(Cdd-Cd)(Cds-Cdd)O2s", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9136,7 +9136,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cdd-Cd)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9145,7 +9145,7 @@ entry( index = 411, label = "Cds-(Cdd-Cd)(Cds-Cdd-O2d)O2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -9157,7 +9157,7 @@ """, thermo = 'Cds-Cds(Cds-Cdd-O2d)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9166,7 +9166,7 @@ entry( index = 412, label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)O2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -9178,7 +9178,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9187,7 +9187,7 @@ entry( index = 413, label = "Cds-CddCtOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -9196,7 +9196,7 @@ """, thermo = 'Cds-(Cdd-Cd)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9205,7 +9205,7 @@ entry( index = 414, label = "Cds-(Cdd-O2d)CtOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9215,7 +9215,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9224,7 +9224,7 @@ entry( index = 415, label = "Cds-(Cdd-Cd)CtOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9234,7 +9234,7 @@ """, thermo = 'Cds-CdsCtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9243,7 +9243,7 @@ entry( index = 416, label = "Cds-CddCbOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -9252,7 +9252,7 @@ """, thermo = 'Cds-(Cdd-Cd)CbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9261,7 +9261,7 @@ entry( index = 417, label = "Cds-(Cdd-O2d)CbOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9271,7 +9271,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9280,7 +9280,7 @@ entry( index = 418, label = "Cds-(Cdd-Cd)CbOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9290,7 +9290,7 @@ """, thermo = 'Cds-CdsCbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9299,7 +9299,7 @@ entry( index = 419, label = "Cd-CdCsOs", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cs u0 {1,S} @@ -9313,7 +9313,7 @@ S298 = (-50.89,'J/(mol*K)','+|-',5.94), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -9324,7 +9324,7 @@ entry( index = 420, label = "Cds-CdsCsOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -9338,7 +9338,7 @@ S298 = (-12.32,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cd-OCs BOZZELLI-RADOM vin-oh and del (ccoh-ccohc)""", - longDesc = + longDesc = """ """, @@ -9347,7 +9347,7 @@ entry( index = 421, label = "Cds-CddCsOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -9356,7 +9356,7 @@ """, thermo = 'Cds-(Cdd-Cd)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9365,7 +9365,7 @@ entry( index = 422, label = "Cds-(Cdd-O2d)CsOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9380,7 +9380,7 @@ S298 = (18.58,'cal/(mol*K)','+|-',0.1), ), shortDesc = """{CCO/O/C} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", - longDesc = + longDesc = """ """, @@ -9389,7 +9389,7 @@ entry( index = 423, label = "Cds-(Cdd-Cd)CsOs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9399,7 +9399,7 @@ """, thermo = 'Cds-CdsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9408,7 +9408,7 @@ entry( index = 424, label = "Cds-CdCS", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} @@ -9417,7 +9417,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9426,7 +9426,7 @@ entry( index = 425, label = "Cds-CdsCsSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -9435,7 +9435,7 @@ """, thermo = 'Cds-CdsCsS2', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -9444,7 +9444,7 @@ entry( index = 426, label = "Cds-CdsCsS2", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -9458,7 +9458,7 @@ S298 = (-8.4,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -9467,7 +9467,7 @@ entry( index = 427, label = "Cds-CdsCsS4", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -9481,7 +9481,7 @@ S298 = (-12.89,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -9490,7 +9490,7 @@ entry( index = 428, label = "Cds-CdsCsS6", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -9504,7 +9504,7 @@ S298 = (-2.61,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -9513,7 +9513,7 @@ entry( index = 429, label = "Cds-CdsCdsSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -9522,7 +9522,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9531,7 +9531,7 @@ entry( index = 430, label = "Cds-Cds(Cds-Cd)S2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -9541,7 +9541,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9550,7 +9550,7 @@ entry( index = 431, label = "Cds-Cds(Cds-Cds)S2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -9560,7 +9560,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9569,7 +9569,7 @@ entry( index = 432, label = "Cds-Cds(Cds-Cdd)S2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -9579,7 +9579,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9588,7 +9588,7 @@ entry( index = 433, label = "Cds-Cds(Cds-Cdd-S2d)S2s", - group = + group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -9599,7 +9599,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9608,7 +9608,7 @@ entry( index = 434, label = "Cds-Cds(Cds-Cdd-Cd)S2s", - group = + group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -9619,7 +9619,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9628,7 +9628,7 @@ entry( index = 435, label = "Cds-CdsCtSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -9637,7 +9637,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9646,7 +9646,7 @@ entry( index = 436, label = "Cds-CdsCbSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -9655,7 +9655,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9664,7 +9664,7 @@ entry( index = 437, label = "Cds-CddCsSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -9673,7 +9673,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9682,7 +9682,7 @@ entry( index = 438, label = "Cds-(Cdd-S2d)CsSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9692,7 +9692,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9701,7 +9701,7 @@ entry( index = 439, label = "Cds-(Cdd-Cd)CsSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9711,7 +9711,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9720,7 +9720,7 @@ entry( index = 440, label = "Cds-CddCdsSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -9729,7 +9729,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9738,7 +9738,7 @@ entry( index = 441, label = "Cds-(Cdd-S2d)(Cds-Cd)S2s", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9749,7 +9749,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9758,7 +9758,7 @@ entry( index = 442, label = "Cds-(Cdd-S2d)(Cds-Cds)S2s", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9769,7 +9769,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9778,7 +9778,7 @@ entry( index = 443, label = "Cds-(Cdd-S2d)(Cds-Cdd)S2s", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9789,7 +9789,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9798,7 +9798,7 @@ entry( index = 444, label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)S2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -9810,7 +9810,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9819,7 +9819,7 @@ entry( index = 445, label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)S2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -9831,7 +9831,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9840,7 +9840,7 @@ entry( index = 446, label = "Cds-(Cdd-Cd)(Cds-Cd)S2s", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9851,7 +9851,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9860,7 +9860,7 @@ entry( index = 447, label = "Cds-(Cdd-Cd)(Cds-Cds)S2s", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9871,7 +9871,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9880,7 +9880,7 @@ entry( index = 448, label = "Cds-(Cdd-Cd)(Cds-Cdd)S2s", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9891,7 +9891,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9900,7 +9900,7 @@ entry( index = 449, label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)S2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -9912,7 +9912,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9921,7 +9921,7 @@ entry( index = 450, label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)S2s", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -9933,7 +9933,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9942,7 +9942,7 @@ entry( index = 451, label = "Cds-CddCtSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -9951,7 +9951,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9960,7 +9960,7 @@ entry( index = 452, label = "Cds-(Cdd-S2d)CtSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9970,7 +9970,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9979,7 +9979,7 @@ entry( index = 453, label = "Cds-(Cdd-Cd)CtSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -9989,7 +9989,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -9998,7 +9998,7 @@ entry( index = 454, label = "Cds-CddCbSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -10007,7 +10007,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10016,7 +10016,7 @@ entry( index = 455, label = "Cds-(Cdd-S2d)CbSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -10026,7 +10026,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10035,7 +10035,7 @@ entry( index = 456, label = "Cds-(Cdd-Cd)CbSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -10045,7 +10045,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10054,7 +10054,7 @@ entry( index = 457, label = "Cds-(Cdd-S2d)C=SSs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -10065,7 +10065,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10074,7 +10074,7 @@ entry( index = 458, label = "Cds-CdsC=SSs", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} @@ -10084,7 +10084,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10093,7 +10093,7 @@ entry( index = 459, label = "Cds-CdCC", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} @@ -10102,7 +10102,7 @@ """, thermo = 'Cds-CdsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10111,7 +10111,7 @@ entry( index = 460, label = "Cds-CdsCsCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -10125,7 +10125,7 @@ S298 = (-12.7,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cd-CsCs BENSON""", - longDesc = + longDesc = """ """, @@ -10134,7 +10134,7 @@ entry( index = 461, label = "Cds-CdsCdsCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -10143,7 +10143,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10152,7 +10152,7 @@ entry( index = 462, label = "Cd-CdCs(CO)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 CO u0 {1,S} {5,D} @@ -10167,7 +10167,7 @@ S298 = (-51.26,'J/(mol*K)','+|-',6.6), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -10178,7 +10178,7 @@ entry( index = 463, label = "Cds-Cds(Cds-Cd)Cs", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -10188,7 +10188,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10197,7 +10197,7 @@ entry( index = 464, label = "Cds-Cds(Cds-Cds)Cs", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -10212,7 +10212,7 @@ S298 = (-14.6,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cd-CdCs BENSON""", - longDesc = + longDesc = """ """, @@ -10221,7 +10221,7 @@ entry( index = 465, label = "Cds-Cds(Cds-Cdd)Cs", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -10231,7 +10231,7 @@ """, thermo = 'Cds-Cds(Cds-Cdd-Cd)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10240,7 +10240,7 @@ entry( index = 466, label = "Cd-CdCs(CCO)", - group = + group = """ 1 * Cd u0 {2,S} {4,S} {5,D} 2 Cd u0 {1,S} {3,D} @@ -10256,7 +10256,7 @@ S298 = (-48.01,'J/(mol*K)','+|-',9.33), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -10267,7 +10267,7 @@ entry( index = 467, label = "Cds-Cds(Cds-Cdd-S2d)Cs", - group = + group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -10278,7 +10278,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10287,7 +10287,7 @@ entry( index = 468, label = "Cds-Cds(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -10298,7 +10298,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10307,7 +10307,7 @@ entry( index = 469, label = "Cds-CdsCdsCds", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -10316,7 +10316,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10325,7 +10325,7 @@ entry( index = 470, label = "Cds-Cds(Cds-O2d)(Cds-O2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 CO u0 {1,S} {5,D} @@ -10336,7 +10336,7 @@ """, thermo = 'Cds-CdsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10345,7 +10345,7 @@ entry( index = 471, label = "Cds-Cds(Cds-O2d)(Cds-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 CO u0 {1,S} {6,D} @@ -10356,7 +10356,7 @@ """, thermo = 'Cds-Cds(Cds-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10365,7 +10365,7 @@ entry( index = 472, label = "Cds-Cds(Cds-O2d)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 CO u0 {1,S} {6,D} @@ -10381,7 +10381,7 @@ S298 = (-16.5,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cd-COCd from CD/CD2/ jwb est 6/97""", - longDesc = + longDesc = """ AG Vandeputte, added 7 kcal/mol to the following value (see phd M Sabbe) """, @@ -10390,7 +10390,7 @@ entry( index = 473, label = "Cds-Cds(Cds-O2d)(Cds-Cdd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 CO u0 {1,S} {6,D} @@ -10401,7 +10401,7 @@ """, thermo = 'Cds-Cds(Cds-O2d)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10410,7 +10410,7 @@ entry( index = 474, label = "Cds-Cds(Cds-O2d)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {5,D} 2 Cd u0 {1,S} {4,D} @@ -10422,7 +10422,7 @@ """, thermo = 'Cd-CdCs(CCO)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10431,7 +10431,7 @@ entry( index = 475, label = "Cds-Cds(Cds-O2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {5,D} 2 Cd u0 {1,S} {4,D} @@ -10443,7 +10443,7 @@ """, thermo = 'Cds-Cds(Cds-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10452,7 +10452,7 @@ entry( index = 476, label = "Cds-Cds(Cds-Cd)(Cds-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -10463,7 +10463,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10472,7 +10472,7 @@ entry( index = 477, label = "Cds-Cds(Cds-Cds)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -10488,7 +10488,7 @@ S298 = (-15.67,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cd-CdCd Hf=3D est S,Cp mopac nov99""", - longDesc = + longDesc = """ AG Vandeputte, added 7 kcal/mol to the following value (see phd M Sabbe) """, @@ -10497,7 +10497,7 @@ entry( index = 478, label = "Cds-Cds(Cds-Cds)(Cds-Cdd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -10508,7 +10508,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10517,7 +10517,7 @@ entry( index = 479, label = "Cds-Cds(Cds-Cds)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {5,D} 2 Cd u0 {1,S} {4,D} @@ -10529,7 +10529,7 @@ """, thermo = 'Cd-CdCs(CCO)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10538,7 +10538,7 @@ entry( index = 480, label = "Cds-Cds(Cds-Cds)(Cds-Cdd-S2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {5,D} 2 Cd u0 {1,S} {4,D} @@ -10550,7 +10550,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10559,7 +10559,7 @@ entry( index = 481, label = "Cds-Cds(Cds-Cds)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {5,D} 2 Cd u0 {1,S} {4,D} @@ -10571,7 +10571,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10580,7 +10580,7 @@ entry( index = 482, label = "Cds-Cds(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -10591,7 +10591,7 @@ """, thermo = 'Cds-Cds(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10600,7 +10600,7 @@ entry( index = 483, label = "Cds-Cds(Cds-Cdd-O2d)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {6,D} 2 Cd u0 {1,S} {4,D} @@ -10613,7 +10613,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10622,7 +10622,7 @@ entry( index = 484, label = "Cds-Cds(Cds-Cdd-O2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {6,D} 2 Cd u0 {1,S} {4,D} @@ -10635,7 +10635,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10644,7 +10644,7 @@ entry( index = 485, label = "Cds-Cds(Cds-Cdd-S2d)(Cds-Cdd-S2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {6,D} 2 Cd u0 {1,S} {4,D} @@ -10657,7 +10657,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10666,7 +10666,7 @@ entry( index = 486, label = "Cds-Cds(Cds-Cdd-S2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {6,D} 2 Cd u0 {1,S} {4,D} @@ -10679,7 +10679,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10688,7 +10688,7 @@ entry( index = 487, label = "Cds-Cds(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {6,D} 2 Cd u0 {1,S} {4,D} @@ -10701,7 +10701,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10710,7 +10710,7 @@ entry( index = 488, label = "Cds-CdsCtCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -10724,7 +10724,7 @@ S298 = (-13.02,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cd-CtCs RAMAN & GREEN JPCA 2002, 106, 11141-11149""", - longDesc = + longDesc = """ """, @@ -10733,7 +10733,7 @@ entry( index = 489, label = "Cds-CdsCtCds", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -10742,7 +10742,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10751,7 +10751,7 @@ entry( index = 490, label = "Cds-CdsCt(Cds-O2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 CO u0 {1,S} {5,D} @@ -10761,7 +10761,7 @@ """, thermo = 'Cds-Cds(Cds-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10770,7 +10770,7 @@ entry( index = 491, label = "Cds-CdsCt(Cds-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -10780,7 +10780,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10789,7 +10789,7 @@ entry( index = 492, label = "Cds-Cds(Cds-Cds)Ct", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -10804,7 +10804,7 @@ S298 = (-14.65,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cd-CtCd RAMAN & GREEN JPCA 2002, 106, 11141-11149""", - longDesc = + longDesc = """ """, @@ -10813,7 +10813,7 @@ entry( index = 493, label = "Cds-Cds(Cds-Cdd)Ct", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -10823,7 +10823,7 @@ """, thermo = 'Cds-Cds(Cds-Cdd-Cd)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10832,7 +10832,7 @@ entry( index = 494, label = "Cds-Cds(Cds-Cdd-O2d)Ct", - group = + group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -10843,7 +10843,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10852,7 +10852,7 @@ entry( index = 495, label = "Cds-Cds(Cds-Cdd-S2d)Ct", - group = + group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -10863,7 +10863,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10872,7 +10872,7 @@ entry( index = 496, label = "Cds-Cds(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -10883,7 +10883,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10892,7 +10892,7 @@ entry( index = 497, label = "Cds-CdsCtCt", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -10906,7 +10906,7 @@ S298 = (-13.51,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cd-CtCt RAMAN & GREEN JPCA 2002, 106, 11141-11149""", - longDesc = + longDesc = """ """, @@ -10915,7 +10915,7 @@ entry( index = 498, label = "Cds-CdsCbCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -10929,7 +10929,7 @@ S298 = (-14.6,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cd-CbCs BENSON""", - longDesc = + longDesc = """ """, @@ -10938,7 +10938,7 @@ entry( index = 499, label = "Cds-CdsCbCds", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -10947,7 +10947,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10956,7 +10956,7 @@ entry( index = 500, label = "Cds-CdsCb(Cds-O2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 CO u0 {1,S} {5,D} @@ -10966,7 +10966,7 @@ """, thermo = 'Cds-Cds(Cds-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10975,7 +10975,7 @@ entry( index = 501, label = "Cds-Cds(Cds-Cd)Cb", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -10985,7 +10985,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -10994,7 +10994,7 @@ entry( index = 502, label = "Cds-Cds(Cds-Cds)Cb", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -11009,7 +11009,7 @@ S298 = (-16.5,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cd-CbCd BOZZELLI =3D Cd/Cs/Cb + (Cd/Cs/Cd - Cd/Cs/Cs)""", - longDesc = + longDesc = """ """, @@ -11018,7 +11018,7 @@ entry( index = 503, label = "Cds-Cds(Cds-Cdd)Cb", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -11028,7 +11028,7 @@ """, thermo = 'Cds-Cds(Cds-Cdd-Cd)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11037,7 +11037,7 @@ entry( index = 504, label = "Cds-Cds(Cds-Cdd-O2d)Cb", - group = + group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -11048,7 +11048,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11057,7 +11057,7 @@ entry( index = 505, label = "Cds-Cds(Cds-Cdd-S2d)Cb", - group = + group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -11068,7 +11068,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11077,7 +11077,7 @@ entry( index = 506, label = "Cds-Cds(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cd u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -11088,7 +11088,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11097,7 +11097,7 @@ entry( index = 507, label = "Cds-CdsCbCt", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -11111,7 +11111,7 @@ S298 = (-17.04,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cd-CbCt Hf=3D est S,Cp mopac nov99""", - longDesc = + longDesc = """ """, @@ -11120,7 +11120,7 @@ entry( index = 508, label = "Cds-CdsCbCb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} @@ -11134,7 +11134,7 @@ S298 = (-16.5,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cd-CbCb BOZZELLI =3D Cd/Cs/Cb + (Cd/Cs/Cb - Cd/Cs/Cs)""", - longDesc = + longDesc = """ """, @@ -11143,7 +11143,7 @@ entry( index = 509, label = "Cds-CddCsCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -11152,7 +11152,7 @@ """, thermo = 'Cds-(Cdd-Cd)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11161,7 +11161,7 @@ entry( index = 510, label = "Cds-(Cdd-O2d)CsCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11176,7 +11176,7 @@ S298 = (84.72,'J/(mol*K)','+|-',5.55), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -11187,7 +11187,7 @@ entry( index = 511, label = "Cds-(Cdd-S2d)CsCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11197,7 +11197,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11206,7 +11206,7 @@ entry( index = 512, label = "Cds-(Cdd-Cd)CsCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11216,7 +11216,7 @@ """, thermo = 'Cds-CdsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11225,7 +11225,7 @@ entry( index = 513, label = "Cds-CddCdsCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -11234,7 +11234,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11243,7 +11243,7 @@ entry( index = 514, label = "Cds-(Cdd-O2d)(Cds-O2d)Cs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11254,7 +11254,7 @@ """, thermo = 'Cds-(Cdd-O2d)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11263,7 +11263,7 @@ entry( index = 515, label = "Cds-(Cdd-O2d)(Cds-Cd)Cs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11274,7 +11274,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11283,7 +11283,7 @@ entry( index = 516, label = "Cds-(Cdd-O2d)(Cds-Cds)Cs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11294,7 +11294,7 @@ """, thermo = 'Cds-(Cdd-O2d)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11303,7 +11303,7 @@ entry( index = 517, label = "Cds-(Cdd-O2d)(Cds-Cdd)Cs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11314,7 +11314,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-Cd)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11323,7 +11323,7 @@ entry( index = 518, label = "Cds-(Cdd-O2d)(Cds-Cdd-O2d)Cs", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -11340,7 +11340,7 @@ S298 = (19.65,'cal/(mol*K)','+|-',0.12), ), shortDesc = """{CCO/C/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", - longDesc = + longDesc = """ """, @@ -11349,7 +11349,7 @@ entry( index = 519, label = "Cds-(Cdd-O2d)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -11361,7 +11361,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11370,7 +11370,7 @@ entry( index = 520, label = "Cds-(Cdd-S2d)(Cds-Cd)Cs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11381,7 +11381,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11390,7 +11390,7 @@ entry( index = 521, label = "Cds-(Cdd-S2d)(Cds-Cds)Cs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11401,7 +11401,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11410,7 +11410,7 @@ entry( index = 522, label = "Cds-(Cdd-S2d)(Cds-Cdd)Cs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11421,7 +11421,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11430,7 +11430,7 @@ entry( index = 523, label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)Cs", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -11442,7 +11442,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11451,7 +11451,7 @@ entry( index = 524, label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -11463,7 +11463,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11472,7 +11472,7 @@ entry( index = 525, label = "Cds-(Cdd-Cd)(Cds-Cd)Cs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11483,7 +11483,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11492,7 +11492,7 @@ entry( index = 526, label = "Cds-(Cdd-Cd)(Cds-Cds)Cs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11503,7 +11503,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11512,7 +11512,7 @@ entry( index = 527, label = "Cds-(Cdd-Cd)(Cds-Cdd)Cs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11523,7 +11523,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11532,7 +11532,7 @@ entry( index = 528, label = "Cds-(Cdd-Cd)(Cds-Cdd-O2d)Cs", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -11544,7 +11544,7 @@ """, thermo = 'Cd-CdCs(CCO)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11553,7 +11553,7 @@ entry( index = 529, label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)Cs", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -11565,7 +11565,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11574,7 +11574,7 @@ entry( index = 530, label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -11586,7 +11586,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11595,7 +11595,7 @@ entry( index = 531, label = "Cds-CddCdsCds", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -11604,7 +11604,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11613,7 +11613,7 @@ entry( index = 532, label = "Cds-(Cdd-O2d)(Cds-O2d)(Cds-O2d)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11625,7 +11625,7 @@ """, thermo = 'Cds-(Cdd-O2d)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11634,7 +11634,7 @@ entry( index = 533, label = "Cds-(Cdd-O2d)(Cds-Cd)(Cds-O2d)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11646,7 +11646,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11655,7 +11655,7 @@ entry( index = 534, label = "Cds-(Cdd-O2d)(Cds-Cds)(Cds-O2d)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11667,7 +11667,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11676,7 +11676,7 @@ entry( index = 535, label = "Cds-(Cdd-O2d)(Cds-Cdd)(Cds-O2d)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11688,7 +11688,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11697,7 +11697,7 @@ entry( index = 536, label = "Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-O2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -11710,7 +11710,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11719,7 +11719,7 @@ entry( index = 537, label = "Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-O2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -11732,7 +11732,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11741,7 +11741,7 @@ entry( index = 538, label = "Cds-(Cdd-O2d)(Cds-Cd)(Cds-Cd)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11753,7 +11753,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11762,7 +11762,7 @@ entry( index = 539, label = "Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11774,7 +11774,7 @@ """, thermo = 'Cds-(Cdd-O2d)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11783,7 +11783,7 @@ entry( index = 540, label = "Cds-(Cdd-O2d)(Cds-Cdd)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11795,7 +11795,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11804,7 +11804,7 @@ entry( index = 541, label = "Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -11817,7 +11817,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11826,7 +11826,7 @@ entry( index = 542, label = "Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -11839,7 +11839,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11848,7 +11848,7 @@ entry( index = 543, label = "Cds-(Cdd-O2d)(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11860,7 +11860,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11869,7 +11869,7 @@ entry( index = 544, label = "Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -11883,7 +11883,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11892,7 +11892,7 @@ entry( index = 545, label = "Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -11906,7 +11906,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11915,7 +11915,7 @@ entry( index = 546, label = "Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -11929,7 +11929,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11938,7 +11938,7 @@ entry( index = 547, label = "Cds-(Cdd-Cd)(Cds-O2d)(Cds-O2d)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11950,7 +11950,7 @@ """, thermo = 'Cds-Cds(Cds-O2d)(Cds-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11959,7 +11959,7 @@ entry( index = 548, label = "Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cd)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11971,7 +11971,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -11980,7 +11980,7 @@ entry( index = 549, label = "Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -11992,7 +11992,7 @@ """, thermo = 'Cds-Cds(Cds-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12001,7 +12001,7 @@ entry( index = 550, label = "Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cdd)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12013,7 +12013,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12022,7 +12022,7 @@ entry( index = 551, label = "Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -12035,7 +12035,7 @@ """, thermo = 'Cds-Cds(Cds-O2d)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12044,7 +12044,7 @@ entry( index = 552, label = "Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -12057,7 +12057,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12066,7 +12066,7 @@ entry( index = 553, label = "Cds-(Cdd-S2d)(Cds-Cd)(Cds-Cd)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12078,7 +12078,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12087,7 +12087,7 @@ entry( index = 554, label = "Cds-(Cdd-S2d)(Cds-Cds)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12099,7 +12099,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12108,7 +12108,7 @@ entry( index = 555, label = "Cds-(Cdd-S2d)(Cds-Cdd)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12120,7 +12120,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12129,7 +12129,7 @@ entry( index = 556, label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -12142,7 +12142,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12151,7 +12151,7 @@ entry( index = 557, label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -12164,7 +12164,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12173,7 +12173,7 @@ entry( index = 558, label = "Cds-(Cdd-S2d)(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12185,7 +12185,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12194,7 +12194,7 @@ entry( index = 559, label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -12208,7 +12208,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12217,7 +12217,7 @@ entry( index = 560, label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -12231,7 +12231,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12240,7 +12240,7 @@ entry( index = 561, label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -12254,7 +12254,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12263,7 +12263,7 @@ entry( index = 562, label = "Cds-(Cdd-Cd)(Cds-Cd)(Cds-Cd)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12275,7 +12275,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12284,7 +12284,7 @@ entry( index = 563, label = "Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12296,7 +12296,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12305,7 +12305,7 @@ entry( index = 564, label = "Cds-(Cdd-Cd)(Cds-Cdd)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12317,7 +12317,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12326,7 +12326,7 @@ entry( index = 565, label = "Cds-(Cdd-Cd)(Cds-Cdd-O2d)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -12339,7 +12339,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12348,7 +12348,7 @@ entry( index = 566, label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -12361,7 +12361,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12370,7 +12370,7 @@ entry( index = 567, label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -12383,7 +12383,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12392,7 +12392,7 @@ entry( index = 568, label = "Cd-((Cd)(CdH)CdCdd)((H)CdH)((HH)Cd)CdCdCdd", - group = + group = """ 1 * Cd u0 p0 c0 {2,S} {3,S} {7,D} 2 Cd u0 {1,S} {4,S} {9,D} @@ -12417,7 +12417,7 @@ S298 = (24.9144,'J/(mol*K)','+|-',0.348033), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression """, @@ -12426,7 +12426,7 @@ entry( index = 569, label = "Cds-(Cdd-Cd)(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12438,7 +12438,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12447,7 +12447,7 @@ entry( index = 570, label = "Cds-(Cdd-Cd)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -12461,7 +12461,7 @@ """, thermo = 'Cds-Cds(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12470,7 +12470,7 @@ entry( index = 571, label = "Cds-(Cdd-Cd)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -12484,7 +12484,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12493,7 +12493,7 @@ entry( index = 572, label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -12507,7 +12507,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12516,7 +12516,7 @@ entry( index = 573, label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -12530,7 +12530,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12539,7 +12539,7 @@ entry( index = 574, label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -12553,7 +12553,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12562,7 +12562,7 @@ entry( index = 575, label = "Cds-CddCtCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -12571,7 +12571,7 @@ """, thermo = 'Cds-(Cdd-Cd)CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12580,7 +12580,7 @@ entry( index = 576, label = "Cds-(Cdd-O2d)CtCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12590,7 +12590,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12599,7 +12599,7 @@ entry( index = 577, label = "Cds-(Cdd-S2d)CtCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12609,7 +12609,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12618,7 +12618,7 @@ entry( index = 578, label = "Cds-(Cdd-Cd)CtCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12628,7 +12628,7 @@ """, thermo = 'Cds-CdsCtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12637,7 +12637,7 @@ entry( index = 579, label = "Cds-CddCtCds", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -12646,7 +12646,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12655,7 +12655,7 @@ entry( index = 580, label = "Cds-(Cdd-O2d)(Cds-O2d)Ct", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12666,7 +12666,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12675,7 +12675,7 @@ entry( index = 581, label = "Cds-(Cdd-O2d)(Cds-Cd)Ct", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12686,7 +12686,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12695,7 +12695,7 @@ entry( index = 582, label = "Cds-(Cdd-O2d)(Cds-Cds)Ct", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12706,7 +12706,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12715,7 +12715,7 @@ entry( index = 583, label = "Cds-(Cdd-O2d)(Cds-Cdd)Ct", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12726,7 +12726,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-Cd)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12735,7 +12735,7 @@ entry( index = 584, label = "Cds-(Cdd-O2d)(Cds-Cdd-O2d)Ct", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -12747,7 +12747,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12756,7 +12756,7 @@ entry( index = 585, label = "Cds-(Cdd-O2d)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -12768,7 +12768,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12777,7 +12777,7 @@ entry( index = 586, label = "Cds-(Cdd-S2d)(Cds-Cd)Ct", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12788,7 +12788,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12797,7 +12797,7 @@ entry( index = 587, label = "Cds-(Cdd-S2d)(Cds-Cds)Ct", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12808,7 +12808,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12817,7 +12817,7 @@ entry( index = 588, label = "Cds-(Cdd-S2d)(Cds-Cdd)Ct", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12828,7 +12828,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12837,7 +12837,7 @@ entry( index = 589, label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)Ct", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -12849,7 +12849,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12858,7 +12858,7 @@ entry( index = 590, label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -12870,7 +12870,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12879,7 +12879,7 @@ entry( index = 591, label = "Cds-(Cdd-Cd)(Cds-Cd)Ct", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12890,7 +12890,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12899,7 +12899,7 @@ entry( index = 592, label = "Cds-(Cdd-Cd)(Cds-Cds)Ct", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12910,7 +12910,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12919,7 +12919,7 @@ entry( index = 593, label = "Cds-(Cdd-Cd)(Cds-Cdd)Ct", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -12930,7 +12930,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12939,7 +12939,7 @@ entry( index = 594, label = "Cds-(Cdd-Cd)(Cds-Cdd-O2d)Ct", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -12951,7 +12951,7 @@ """, thermo = 'Cds-Cds(Cds-Cdd-O2d)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12960,7 +12960,7 @@ entry( index = 595, label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)Ct", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -12972,7 +12972,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -12981,7 +12981,7 @@ entry( index = 596, label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -12993,7 +12993,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13002,7 +13002,7 @@ entry( index = 597, label = "Cds-CddCtCt", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -13011,7 +13011,7 @@ """, thermo = 'Cds-(Cdd-Cd)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13020,7 +13020,7 @@ entry( index = 598, label = "Cds-(Cdd-O2d)CtCt", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13030,7 +13030,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13039,7 +13039,7 @@ entry( index = 599, label = "Cds-(Cdd-S2d)CtCt", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13049,7 +13049,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13058,7 +13058,7 @@ entry( index = 600, label = "Cds-(Cdd-Cd)CtCt", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13068,7 +13068,7 @@ """, thermo = 'Cds-CdsCtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13077,7 +13077,7 @@ entry( index = 601, label = "Cds-CddCbCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -13086,7 +13086,7 @@ """, thermo = 'Cds-(Cdd-Cd)CbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13095,7 +13095,7 @@ entry( index = 602, label = "Cds-(Cdd-O2d)CbCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13105,7 +13105,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13114,7 +13114,7 @@ entry( index = 603, label = "Cds-(Cdd-S2d)CbCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13124,7 +13124,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13133,7 +13133,7 @@ entry( index = 604, label = "Cds-(Cdd-Cd)CbCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13143,7 +13143,7 @@ """, thermo = 'Cds-CdsCbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13152,7 +13152,7 @@ entry( index = 605, label = "Cds-CddCbCds", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -13161,7 +13161,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13170,7 +13170,7 @@ entry( index = 606, label = "Cds-(Cdd-O2d)(Cds-O2d)Cb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13181,7 +13181,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13190,7 +13190,7 @@ entry( index = 607, label = "Cds-(Cdd-O2d)(Cds-Cd)Cb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13201,7 +13201,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13210,7 +13210,7 @@ entry( index = 608, label = "Cds-(Cdd-O2d)(Cds-Cds)Cb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13221,7 +13221,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13230,7 +13230,7 @@ entry( index = 609, label = "Cds-(Cdd-O2d)(Cds-Cdd)Cb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13241,7 +13241,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-Cd)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13250,7 +13250,7 @@ entry( index = 610, label = "Cds-(Cdd-O2d)(Cds-Cdd-O2d)Cb", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -13262,7 +13262,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13271,7 +13271,7 @@ entry( index = 611, label = "Cds-(Cdd-O2d)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -13283,7 +13283,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13292,7 +13292,7 @@ entry( index = 612, label = "Cds-(Cdd-S2d)(Cds-Cd)Cb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13303,7 +13303,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13312,7 +13312,7 @@ entry( index = 613, label = "Cds-(Cdd-S2d)(Cds-Cds)Cb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13323,7 +13323,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13332,7 +13332,7 @@ entry( index = 614, label = "Cds-(Cdd-S2d)(Cds-Cdd)Cb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13343,7 +13343,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13352,7 +13352,7 @@ entry( index = 615, label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)Cb", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -13364,7 +13364,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13373,7 +13373,7 @@ entry( index = 616, label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -13385,7 +13385,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13394,7 +13394,7 @@ entry( index = 617, label = "Cds-(Cdd-Cd)(Cds-Cd)Cb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13405,7 +13405,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13414,7 +13414,7 @@ entry( index = 618, label = "Cds-(Cdd-Cd)(Cds-Cds)Cb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13425,7 +13425,7 @@ """, thermo = 'Cds-Cds(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13434,7 +13434,7 @@ entry( index = 619, label = "Cds-(Cdd-Cd)(Cds-Cdd)Cb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13445,7 +13445,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13454,7 +13454,7 @@ entry( index = 620, label = "Cds-(Cdd-Cd)(Cds-Cdd-O2d)Cb", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -13466,7 +13466,7 @@ """, thermo = 'Cds-Cds(Cds-Cdd-O2d)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13475,7 +13475,7 @@ entry( index = 621, label = "Cds-(Cdd-Cd)(Cds-Cdd-S2d)Cb", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -13487,7 +13487,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13496,7 +13496,7 @@ entry( index = 622, label = "Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {5,S} 2 Cd u0 {1,S} {4,D} @@ -13508,7 +13508,7 @@ """, thermo = 'Cds-(Cdd-Cd)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13517,7 +13517,7 @@ entry( index = 623, label = "Cds-CddCbCt", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -13526,7 +13526,7 @@ """, thermo = 'Cds-(Cdd-Cd)CbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13535,7 +13535,7 @@ entry( index = 624, label = "Cds-(Cdd-O2d)CbCt", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13545,7 +13545,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13554,7 +13554,7 @@ entry( index = 625, label = "Cds-(Cdd-S2d)CbCt", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13564,7 +13564,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13573,7 +13573,7 @@ entry( index = 626, label = "Cds-(Cdd-Cd)CbCt", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13583,7 +13583,7 @@ """, thermo = 'Cds-CdsCbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13592,7 +13592,7 @@ entry( index = 627, label = "Cds-CddCbCb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -13601,7 +13601,7 @@ """, thermo = 'Cds-(Cdd-Cd)CbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13610,7 +13610,7 @@ entry( index = 628, label = "Cds-(Cdd-O2d)CbCb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13620,7 +13620,7 @@ """, thermo = 'Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13629,7 +13629,7 @@ entry( index = 629, label = "Cds-(Cdd-S2d)CbCb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13639,7 +13639,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13648,7 +13648,7 @@ entry( index = 630, label = "Cds-(Cdd-Cd)CbCb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13658,7 +13658,7 @@ """, thermo = 'Cds-CdsCbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13667,7 +13667,7 @@ entry( index = 631, label = "Cds-CdsC=SC=S", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 CS u0 {1,S} {5,D} @@ -13678,7 +13678,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13687,7 +13687,7 @@ entry( index = 632, label = "Cds-(Cdd-Cd)C=S(Cds-Cd)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13699,7 +13699,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13708,7 +13708,7 @@ entry( index = 633, label = "Cds-(Cdd-Cd)C=S(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13720,7 +13720,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13729,7 +13729,7 @@ entry( index = 634, label = "Cds-(Cdd-Cd)C=S(Cds-Cdd)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13741,7 +13741,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13750,7 +13750,7 @@ entry( index = 635, label = "Cds-(Cdd-Cd)C=S(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -13763,7 +13763,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13772,7 +13772,7 @@ entry( index = 636, label = "Cds-(Cdd-Cd)C=S(Cds-Cdd-S2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -13785,7 +13785,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13794,7 +13794,7 @@ entry( index = 637, label = "Cds-(Cdd-S2d)C=SCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13805,7 +13805,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13814,7 +13814,7 @@ entry( index = 638, label = "Cds-(Cdd-S2d)C=SCt", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13825,7 +13825,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13834,7 +13834,7 @@ entry( index = 639, label = "Cds-(Cdd-S2d)C=SCb", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13845,7 +13845,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13854,7 +13854,7 @@ entry( index = 640, label = "Cds-(Cdd-Cd)C=SC=S", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13866,7 +13866,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13875,7 +13875,7 @@ entry( index = 641, label = "Cds-(Cdd-S2d)(Cds-Cd)C=S", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13887,7 +13887,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13896,7 +13896,7 @@ entry( index = 642, label = "Cds-(Cdd-S2d)(Cds-Cds)C=S", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13908,7 +13908,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13917,7 +13917,7 @@ entry( index = 643, label = "Cds-(Cdd-S2d)(Cds-Cdd)C=S", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -13929,7 +13929,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13938,7 +13938,7 @@ entry( index = 644, label = "Cds-(Cdd-S2d)(Cds-Cdd-S2d)C=S", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -13951,7 +13951,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13960,7 +13960,7 @@ entry( index = 645, label = "Cds-(Cdd-S2d)(Cds-Cdd-Cd)C=S", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -13973,7 +13973,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -13982,7 +13982,7 @@ entry( index = 646, label = "Cds-CdsCbC=S", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} @@ -13992,7 +13992,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14001,7 +14001,7 @@ entry( index = 647, label = "Cds-CdsCtC=S", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} @@ -14011,7 +14011,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14020,7 +14020,7 @@ entry( index = 648, label = "Cds-CdsC=SCs", - group = + group = """ 1 * Cd u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} @@ -14035,7 +14035,7 @@ S298 = (-11.25,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -14044,7 +14044,7 @@ entry( index = 649, label = "Cds-CdsC=S(Cds-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 CS u0 {1,S} {6,D} @@ -14055,7 +14055,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14064,7 +14064,7 @@ entry( index = 650, label = "Cds-CdsC=S(Cds-Cds)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 CS u0 {1,S} {6,D} @@ -14075,7 +14075,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14084,7 +14084,7 @@ entry( index = 651, label = "Cds-CdsC=S(Cds-Cdd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 CS u0 {1,S} {6,D} @@ -14095,7 +14095,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14104,7 +14104,7 @@ entry( index = 652, label = "Cds-CdsC=S(Cds-Cdd-Cd)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {5,D} 2 Cd u0 {1,S} {4,D} @@ -14116,7 +14116,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14125,7 +14125,7 @@ entry( index = 653, label = "Cds-CdsC=S(Cds-Cdd-S2d)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {5,D} 2 Cd u0 {1,S} {4,D} @@ -14137,7 +14137,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14146,7 +14146,7 @@ entry( index = 654, label = "Cds-(Cdd-S2d)C=SC=S", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -14158,7 +14158,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14167,7 +14167,7 @@ entry( index = 655, label = "C=S-SsSs", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -14176,7 +14176,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14185,7 +14185,7 @@ entry( index = 656, label = "C=S-CH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -14194,7 +14194,7 @@ """, thermo = 'C=S-CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14203,7 +14203,7 @@ entry( index = 657, label = "C=S-CsH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -14212,7 +14212,7 @@ """, thermo = 'C=S2-CsH', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -14221,7 +14221,7 @@ entry( index = 658, label = "C=S2-CsH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -14235,7 +14235,7 @@ S298 = (36.84,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -14244,7 +14244,7 @@ entry( index = 659, label = "C=S4-CsH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 [S4d,S4dd] u0 {1,D} @@ -14258,7 +14258,7 @@ S298 = (38.28,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -14267,7 +14267,7 @@ entry( index = 660, label = "C=S-CdsH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -14281,7 +14281,7 @@ S298 = (33.97,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -14290,7 +14290,7 @@ entry( index = 661, label = "C=S-(Cds-Cd)H", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -14300,7 +14300,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14309,7 +14309,7 @@ entry( index = 662, label = "C=S-(Cds-Cdd)H", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -14319,7 +14319,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14328,7 +14328,7 @@ entry( index = 663, label = "C=S-(Cds-Cdd-Cd)H", - group = + group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -14339,7 +14339,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14348,7 +14348,7 @@ entry( index = 664, label = "C=S-(Cds-Cdd-S2d)H", - group = + group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -14359,7 +14359,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14368,7 +14368,7 @@ entry( index = 665, label = "C=S-(Cds-Cds)H", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -14378,7 +14378,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14387,7 +14387,7 @@ entry( index = 666, label = "C=S-CtH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -14401,7 +14401,7 @@ S298 = (36.94,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -14410,7 +14410,7 @@ entry( index = 667, label = "C=S-C=SH", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} @@ -14425,7 +14425,7 @@ S298 = (35.65,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -14434,7 +14434,7 @@ entry( index = 668, label = "C=S-CC", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -14443,7 +14443,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14452,7 +14452,7 @@ entry( index = 669, label = "C=S-CbCds", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -14461,7 +14461,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14470,7 +14470,7 @@ entry( index = 670, label = "C=S-Cb(Cds-Cd)", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -14480,7 +14480,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14489,7 +14489,7 @@ entry( index = 671, label = "C=S-Cb(Cds-Cds)", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -14499,7 +14499,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14508,7 +14508,7 @@ entry( index = 672, label = "C=S-Cb(Cds-Cdd)", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -14518,7 +14518,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14527,7 +14527,7 @@ entry( index = 673, label = "C=S-Cb(Cds-Cdd-S2d)", - group = + group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -14538,7 +14538,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14547,7 +14547,7 @@ entry( index = 674, label = "C=S-Cb(Cds-Cdd-Cd)", - group = + group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -14558,7 +14558,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14567,7 +14567,7 @@ entry( index = 675, label = "C=S-CtCt", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -14576,7 +14576,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14585,7 +14585,7 @@ entry( index = 676, label = "C=S-CbCb", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -14594,7 +14594,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14603,7 +14603,7 @@ entry( index = 677, label = "C=S-CdsCds", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -14612,7 +14612,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14621,7 +14621,7 @@ entry( index = 678, label = "C=S-(Cds-Cd)(Cds-Cd)", - group = + group = """ 1 * CS u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -14632,7 +14632,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14641,7 +14641,7 @@ entry( index = 679, label = "C=S-(Cds-Cdd)(Cds-Cds)", - group = + group = """ 1 * CS u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -14652,7 +14652,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14661,7 +14661,7 @@ entry( index = 680, label = "C=S-(Cds-Cdd-Cd)(Cds-Cds)", - group = + group = """ 1 * CS u0 {2,S} {3,S} {5,D} 2 Cd u0 {1,S} {4,D} @@ -14673,7 +14673,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14682,7 +14682,7 @@ entry( index = 681, label = "C=S-(Cds-Cdd-S2d)(Cds-Cds)", - group = + group = """ 1 * CS u0 {2,S} {3,S} {5,D} 2 Cd u0 {1,S} {4,D} @@ -14694,7 +14694,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14703,7 +14703,7 @@ entry( index = 682, label = "C=S-(Cds-Cds)(Cds-Cds)", - group = + group = """ 1 * CS u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -14714,7 +14714,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14723,7 +14723,7 @@ entry( index = 683, label = "C=S-(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * CS u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -14734,7 +14734,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14743,7 +14743,7 @@ entry( index = 684, label = "C=S-(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * CS u0 {2,S} {3,S} {6,D} 2 Cd u0 {1,S} {4,D} @@ -14756,7 +14756,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14765,7 +14765,7 @@ entry( index = 685, label = "C=S-(Cds-Cdd-S2d)(Cds-Cdd-S2d)", - group = + group = """ 1 * CS u0 {2,S} {3,S} {6,D} 2 Cd u0 {1,S} {4,D} @@ -14778,7 +14778,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14787,7 +14787,7 @@ entry( index = 686, label = "C=S-(Cds-Cdd-Cd)(Cds-Cdd-S2d)", - group = + group = """ 1 * CS u0 {2,S} {3,S} {6,D} 2 Cd u0 {1,S} {4,D} @@ -14800,7 +14800,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14809,7 +14809,7 @@ entry( index = 687, label = "C=S-CtCds", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -14818,7 +14818,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14827,7 +14827,7 @@ entry( index = 688, label = "C=S-Ct(Cds-Cd)", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -14837,7 +14837,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14846,7 +14846,7 @@ entry( index = 689, label = "C=S-Ct(Cds-Cds)", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -14856,7 +14856,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14865,7 +14865,7 @@ entry( index = 690, label = "C=S-Ct(Cds-Cdd)", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -14875,7 +14875,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14884,7 +14884,7 @@ entry( index = 691, label = "C=S-Ct(Cds-Cdd-Cd)", - group = + group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -14895,7 +14895,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14904,7 +14904,7 @@ entry( index = 692, label = "C=S-Ct(Cds-Cdd-S2d)", - group = + group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -14915,7 +14915,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14924,7 +14924,7 @@ entry( index = 693, label = "C=S-CbCt", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -14933,7 +14933,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -14942,7 +14942,7 @@ entry( index = 694, label = "C=S-CsCs", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -14956,7 +14956,7 @@ S298 = (16.55,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -14965,7 +14965,7 @@ entry( index = 695, label = "C=S-CdsCs", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -14979,7 +14979,7 @@ S298 = (12.34,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -14988,7 +14988,7 @@ entry( index = 696, label = "C=S-(Cds-Cd)Cs", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -14998,7 +14998,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15007,7 +15007,7 @@ entry( index = 697, label = "C=S-(Cds-Cds)Cs", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -15017,7 +15017,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15026,7 +15026,7 @@ entry( index = 698, label = "C=S-(Cds-Cdd)Cs", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -15036,7 +15036,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15045,7 +15045,7 @@ entry( index = 699, label = "C=S-(Cds-Cdd-S2d)Cs", - group = + group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -15056,7 +15056,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15065,7 +15065,7 @@ entry( index = 700, label = "C=S-(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -15076,7 +15076,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15085,7 +15085,7 @@ entry( index = 701, label = "C=S-CtCs", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15099,7 +15099,7 @@ S298 = (16.54,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -15108,7 +15108,7 @@ entry( index = 702, label = "C=S-CbCs", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15122,7 +15122,7 @@ S298 = (13.65,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -15131,7 +15131,7 @@ entry( index = 703, label = "C=S-C=SCs", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} @@ -15146,7 +15146,7 @@ S298 = (15.85,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -15155,7 +15155,7 @@ entry( index = 704, label = "C=S-CtC=S", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} @@ -15165,7 +15165,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15174,7 +15174,7 @@ entry( index = 705, label = "C=S-(Cds-Cd)C=S", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} @@ -15184,7 +15184,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15193,7 +15193,7 @@ entry( index = 706, label = "C=S-(Cds-Cdd)C=S", - group = + group = """ 1 * CS u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -15204,7 +15204,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15213,7 +15213,7 @@ entry( index = 707, label = "C=S-(Cds-Cdd-Cd)C=S", - group = + group = """ 1 * CS u0 {2,S} {3,S} {5,D} 2 Cd u0 {1,S} {4,D} @@ -15225,7 +15225,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15234,7 +15234,7 @@ entry( index = 708, label = "C=S-(Cds-Cdd-S2d)C=S", - group = + group = """ 1 * CS u0 {2,S} {3,S} {5,D} 2 Cd u0 {1,S} {4,D} @@ -15246,7 +15246,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15255,7 +15255,7 @@ entry( index = 709, label = "C=S-(Cds-Cds)C=S", - group = + group = """ 1 * CS u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} {5,D} @@ -15266,7 +15266,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15275,7 +15275,7 @@ entry( index = 710, label = "C=S-C=SC=S", - group = + group = """ 1 * CS u0 {2,S} {3,S} {4,D} 2 CS u0 {1,S} {5,D} @@ -15286,7 +15286,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15295,7 +15295,7 @@ entry( index = 711, label = "C=S-CbC=S", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} @@ -15305,7 +15305,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15314,7 +15314,7 @@ entry( index = 712, label = "C=S-HH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -15323,7 +15323,7 @@ """, thermo = 'C=S2d-HH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15332,7 +15332,7 @@ entry( index = 713, label = "C=S2d-HH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15346,7 +15346,7 @@ S298 = (56.5,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -15355,7 +15355,7 @@ entry( index = 714, label = "C=S4d-HH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 [S4d,S4dd] u0 {1,D} @@ -15369,7 +15369,7 @@ S298 = (57.73,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -15378,7 +15378,7 @@ entry( index = 715, label = "C=S6dd-HH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S6dd u0 {1,D} @@ -15392,7 +15392,7 @@ S298 = (54.75,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -15401,7 +15401,7 @@ entry( index = 716, label = "C=S6ddd-HH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 [S6ddd,S6td] u0 {1,D} @@ -15415,7 +15415,7 @@ S298 = (52.97,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -15424,7 +15424,7 @@ entry( index = 717, label = "C=S-SH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -15433,7 +15433,7 @@ """, thermo = 'C=S-S2H', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -15442,7 +15442,7 @@ entry( index = 718, label = "C=S-S2H", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15456,7 +15456,7 @@ S298 = (39.21,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -15465,7 +15465,7 @@ entry( index = 719, label = "C=S-S4H", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15479,7 +15479,7 @@ S298 = (42.42,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -15488,7 +15488,7 @@ entry( index = 720, label = "C=S-S6H", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15502,7 +15502,7 @@ S298 = (34.23,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -15511,7 +15511,7 @@ entry( index = 721, label = "C=S6-S2H", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 [S6d,S6dd,S6ddd,S6td] u0 {1,D} @@ -15525,7 +15525,7 @@ S298 = (64.82,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -15534,7 +15534,7 @@ entry( index = 722, label = "C=S-CSs", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -15543,7 +15543,7 @@ """, thermo = 'C=S-CsSs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15552,7 +15552,7 @@ entry( index = 723, label = "C=S-CbSs", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15561,7 +15561,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15570,7 +15570,7 @@ entry( index = 724, label = "C=S-CdsSs", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15579,7 +15579,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15588,7 +15588,7 @@ entry( index = 725, label = "C=S-(Cds-Cd)S2s", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -15598,7 +15598,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15607,7 +15607,7 @@ entry( index = 726, label = "C=S-(Cds-Cds)S2s", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -15617,7 +15617,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15626,7 +15626,7 @@ entry( index = 727, label = "C=S-(Cds-Cdd)S2s", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -15636,7 +15636,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15645,7 +15645,7 @@ entry( index = 728, label = "C=S-(Cds-Cdd-Cd)S2s", - group = + group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -15656,7 +15656,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15665,7 +15665,7 @@ entry( index = 729, label = "C=S-(Cds-Cdd-S2d)S2s", - group = + group = """ 1 * CS u0 {2,S} {4,D} {5,S} 2 Cd u0 {1,S} {3,D} @@ -15676,7 +15676,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15685,7 +15685,7 @@ entry( index = 730, label = "C=S-S(CO)", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15699,7 +15699,7 @@ S298 = (14.52,'cal/(mol*K)'), ), shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", - longDesc = + longDesc = """ """, @@ -15708,7 +15708,7 @@ entry( index = 731, label = "C=S-CtSs", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15717,7 +15717,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15726,7 +15726,7 @@ entry( index = 732, label = "C=S-CsSs", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15740,7 +15740,7 @@ S298 = (18.82,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -15749,7 +15749,7 @@ entry( index = 733, label = "C=S-C=SSs", - group = + group = """ 1 * CS u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} @@ -15759,7 +15759,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -15768,7 +15768,7 @@ entry( index = 734, label = "Cds-CdIH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} @@ -15782,7 +15782,7 @@ S298 = (40.5,'cal/(mol*K)'), ), shortDesc = """Cd-(I)(H) BENSON""", - longDesc = + longDesc = """ Thermochemical Kinetics 2nd Ed., by Sidney Benson (Table A4, p.280) Cpdata at 1500K was not in the book, Cpdata at 1500K = Cpdata at 1000K + 0.7 @@ -15792,7 +15792,7 @@ entry( index = 735, label = "C=S-OsH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -15801,7 +15801,7 @@ """, thermo = 'C=S2-OsH', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -15810,7 +15810,7 @@ entry( index = 736, label = "C=S2-OsH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15824,7 +15824,7 @@ S298 = (34.45,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -15833,7 +15833,7 @@ entry( index = 737, label = "C=S4-OsH", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 [S4d,S4dd] u0 {1,D} @@ -15847,7 +15847,7 @@ S298 = (32.61,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -15856,7 +15856,7 @@ entry( index = 738, label = "C=S-CsOs", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15870,7 +15870,7 @@ S298 = (12.22,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -15879,7 +15879,7 @@ entry( index = 739, label = "C=S-OsOs", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15893,7 +15893,7 @@ S298 = (11.28,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -15902,7 +15902,7 @@ entry( index = 740, label = "C=S-OsS", - group = + group = """ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} @@ -15916,7 +15916,7 @@ S298 = (16.85,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -15925,7 +15925,7 @@ entry( index = 741, label = "Cd-HHN", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 H u0 {1,S} @@ -15939,7 +15939,7 @@ S298 = (21.9548,'cal/(mol*K)','+|-',1.92115), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -15951,7 +15951,7 @@ entry( index = 742, label = "Cd-N3dHH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 N3d u0 {1,D} @@ -15965,7 +15965,7 @@ S298 = (33.1036,'cal/(mol*K)','+|-',1.44276), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -15977,7 +15977,7 @@ entry( index = 743, label = "CO-HNO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 N u0 {1,S} @@ -15991,7 +15991,7 @@ S298 = (33.9112,'cal/(mol*K)','+|-',1.26877), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16002,7 +16002,7 @@ entry( index = 744, label = "Cds-OdN3sH", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 N3s u0 {1,S} @@ -16016,7 +16016,7 @@ S298 = (32.7398,'cal/(mol*K)','+|-',1.1654), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16028,7 +16028,7 @@ entry( index = 745, label = "CO-CNO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -16042,7 +16042,7 @@ S298 = (14.9763,'cal/(mol*K)','+|-',1.70177), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16054,7 +16054,7 @@ entry( index = 746, label = "Cds-OdN3sCs", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 N3s u0 {1,S} @@ -16068,7 +16068,7 @@ S298 = (12.3176,'cal/(mol*K)','+|-',1.70557), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16081,7 +16081,7 @@ entry( index = 747, label = "Cd-HNN", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 N u0 {1,S} @@ -16095,7 +16095,7 @@ S298 = (12.9049,'cal/(mol*K)','+|-',1.26673), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16106,7 +16106,7 @@ entry( index = 748, label = "Cd-NNN", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 N u0 {1,S} @@ -16120,7 +16120,7 @@ S298 = (-8.34113,'cal/(mol*K)','+|-',1.92084), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16132,7 +16132,7 @@ entry( index = 749, label = "CO-NNOd", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 N u0 {1,S} @@ -16146,7 +16146,7 @@ S298 = (11.8277,'cal/(mol*K)','+|-',3.68209), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16157,7 +16157,7 @@ entry( index = 750, label = "CO-N3sN3sOd", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 N3s u0 {1,S} @@ -16171,7 +16171,7 @@ S298 = (12.2427,'cal/(mol*K)','+|-',3.07176), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16182,7 +16182,7 @@ entry( index = 751, label = "CO-NN3dOd", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 N u0 {1,S} @@ -16196,7 +16196,7 @@ S298 = (14.0051,'cal/(mol*K)','+|-',2.90107), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16207,7 +16207,7 @@ entry( index = 752, label = "CO-NOO", - group = + group = """ 1 * CO u0 {2,S} {3,S} {4,D} 2 [O2s,O0sc] u0 {1,S} @@ -16221,7 +16221,7 @@ S298 = (9.28759,'cal/(mol*K)','+|-',1.47445), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16233,7 +16233,7 @@ entry( index = 753, label = "Cd-HNO", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 [O2s,O0sc] u0 {1,S} @@ -16247,7 +16247,7 @@ S298 = (11.6454,'cal/(mol*K)','+|-',2.18434), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16258,7 +16258,7 @@ entry( index = 754, label = "Cd-HN3dO", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 [O2s,O0sc] u0 {1,S} @@ -16272,7 +16272,7 @@ S298 = (12.1327,'cal/(mol*K)','+|-',1.55487), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16283,7 +16283,7 @@ entry( index = 755, label = "Cd-HNdOH", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 O2s u0 {1,S} {5,S} @@ -16298,7 +16298,7 @@ S298 = (11.8829,'cal/(mol*K)','+|-',2.08828), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16309,7 +16309,7 @@ entry( index = 756, label = "Cd-NNO", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 [O2s,O0sc] u0 {1,S} @@ -16323,7 +16323,7 @@ S298 = (-7.56197,'cal/(mol*K)','+|-',1.91498), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16334,7 +16334,7 @@ entry( index = 757, label = "Cd-OONd", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 [O2s,O0sc] u0 {1,S} @@ -16348,7 +16348,7 @@ S298 = (-5.52981,'cal/(mol*K)','+|-',4.22318), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16359,7 +16359,7 @@ entry( index = 758, label = "Cd-OON3d", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 [O2s,O0sc] u0 {1,S} @@ -16373,7 +16373,7 @@ S298 = (-9.01087,'cal/(mol*K)','+|-',2.89786), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16384,7 +16384,7 @@ entry( index = 759, label = "Cd-CHN", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -16398,7 +16398,7 @@ S298 = (13.7486,'cal/(mol*K)','+|-',1.71392), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16409,7 +16409,7 @@ entry( index = 760, label = "Cd-HN(CO)", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 CO u0 {1,S} {5,D} @@ -16424,7 +16424,7 @@ S298 = (10.3118,'cal/(mol*K)','+|-',1.87102), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16435,7 +16435,7 @@ entry( index = 761, label = "Cd-N3dCsH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 N3d u0 {1,D} @@ -16449,7 +16449,7 @@ S298 = (12.7353,'cal/(mol*K)','+|-',1.46366), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16460,7 +16460,7 @@ entry( index = 762, label = "Cd-N3dCdH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 N3d u0 {1,D} @@ -16474,7 +16474,7 @@ S298 = (13.6393,'cal/(mol*K)','+|-',1.54955), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16485,7 +16485,7 @@ entry( index = 763, label = "Cd-N5dcCH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 [N5dc,N5ddc] u0 {1,D} @@ -16499,7 +16499,7 @@ S298 = (13.7131,'cal/(mol*K)','+|-',1.91201), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16510,7 +16510,7 @@ entry( index = 764, label = "Cd-CNNd", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -16524,7 +16524,7 @@ S298 = (-7.97221,'cal/(mol*K)','+|-',2.19441), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16535,7 +16535,7 @@ entry( index = 765, label = "Cd-CsNNd", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cs u0 {1,S} @@ -16549,7 +16549,7 @@ S298 = (-7.34892,'cal/(mol*K)','+|-',1.50654), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16560,7 +16560,7 @@ entry( index = 766, label = "Cd-CdNNd", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 Cd u0 {1,S} @@ -16574,7 +16574,7 @@ S298 = (-8.48726,'cal/(mol*K)','+|-',2.52488), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16585,7 +16585,7 @@ entry( index = 767, label = "Cd-NNCd", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 [Cd,Cdd] u0 {1,D} @@ -16599,7 +16599,7 @@ S298 = (-14.6581,'cal/(mol*K)','+|-',1.95748), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16610,7 +16610,7 @@ entry( index = 768, label = "Cd-NNCdd", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -16624,7 +16624,7 @@ S298 = (-13.8985,'cal/(mol*K)','+|-',3.43143), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16635,7 +16635,7 @@ entry( index = 769, label = "Cd-NN(CddOd)", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -16650,7 +16650,7 @@ S298 = (-18.0332,'cal/(mol*K)','+|-',4.25327), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16661,7 +16661,7 @@ entry( index = 770, label = "Cd-CNO", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -16675,7 +16675,7 @@ S298 = (-7.67445,'cal/(mol*K)','+|-',2.0248), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16686,7 +16686,7 @@ entry( index = 771, label = "Cd-CCN", - group = + group = """ 1 * Cd u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -16700,7 +16700,7 @@ S298 = (-6.5901,'cal/(mol*K)','+|-',2.07595), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16711,7 +16711,7 @@ entry( index = 772, label = "Cd-N3dCsCs", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 N3d u0 {1,D} @@ -16725,7 +16725,7 @@ S298 = (-7.34045,'cal/(mol*K)','+|-',1.79172), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16736,7 +16736,7 @@ entry( index = 773, label = "Cds-CNH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} @@ -16750,7 +16750,7 @@ S298 = (6.21287,'cal/(mol*K)','+|-',1.1104), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16763,7 +16763,7 @@ entry( index = 774, label = "Cd-CddNH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -16777,7 +16777,7 @@ S298 = (8.74965,'cal/(mol*K)','+|-',1.08643), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16788,7 +16788,7 @@ entry( index = 775, label = "Cd-(CddOd)NH", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} @@ -16803,7 +16803,7 @@ S298 = (3.36251,'cal/(mol*K)','+|-',3.20356), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16814,7 +16814,7 @@ entry( index = 776, label = "Cd-CdHN3s", - group = + group = """ 1 * Cd u0 {2,D} {5,S} {6,S} 2 Cd u0 {1,D} {3,S} {4,S} @@ -16830,7 +16830,7 @@ S298 = (7.14708,'cal/(mol*K)','+|-',0.960859), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16841,7 +16841,7 @@ entry( index = 777, label = "Cd-CdHN1s", - group = + group = """ 1 * Cd u0 {2,D} {5,S} {6,S} 2 Cd u0 {1,D} {3,S} {4,S} @@ -16857,7 +16857,7 @@ S298 = (17.4527,'cal/(mol*K)','+|-',1.47507), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16868,7 +16868,7 @@ entry( index = 778, label = "Cds-CCN", - group = + group = """ 1 * Cd u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} @@ -16882,7 +16882,7 @@ S298 = (-13.184,'cal/(mol*K)','+|-',1.36172), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16893,7 +16893,7 @@ entry( index = 779, label = "Cd-CdCsN3s", - group = + group = """ 1 * Cd u0 {2,D} {5,S} {6,S} 2 Cd u0 {1,D} {3,S} {4,S} @@ -16909,7 +16909,7 @@ S298 = (-14.2927,'cal/(mol*K)','+|-',1.27313), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16920,13 +16920,13 @@ entry( index = 780, label = "Cs", - group = + group = """ 1 * Cs u0 """, thermo = 'Cs-CsCsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -16935,7 +16935,7 @@ entry( index = 781, label = "CsBrBrBrBr", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Br u0 {1,S} @@ -16950,7 +16950,7 @@ S298 = (90.5794,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16961,7 +16961,7 @@ entry( index = 782, label = "CsBrBrBrCl", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cl u0 {1,S} @@ -16976,7 +16976,7 @@ S298 = (87.733,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -16987,7 +16987,7 @@ entry( index = 783, label = "CsBrBrClCl", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cl u0 {1,S} @@ -17002,7 +17002,7 @@ S298 = (84.8768,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17013,7 +17013,7 @@ entry( index = 784, label = "CsBrClClCl", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cl u0 {1,S} @@ -17028,7 +17028,7 @@ S298 = (82.0248,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17039,7 +17039,7 @@ entry( index = 785, label = "CsClClClCl", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cl u0 {1,S} @@ -17054,7 +17054,7 @@ S298 = (79.122,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17065,7 +17065,7 @@ entry( index = 786, label = "CsBrBrBrF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 F u0 {1,S} @@ -17080,7 +17080,7 @@ S298 = (85.0524,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17091,7 +17091,7 @@ entry( index = 787, label = "CsBrBrClF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 F u0 {1,S} @@ -17106,7 +17106,7 @@ S298 = (82.1635,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17117,7 +17117,7 @@ entry( index = 788, label = "CsBrClClF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 F u0 {1,S} @@ -17132,7 +17132,7 @@ S298 = (79.2811,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17143,7 +17143,7 @@ entry( index = 789, label = "CsClClClF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 F u0 {1,S} @@ -17158,7 +17158,7 @@ S298 = (76.3671,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17169,7 +17169,7 @@ entry( index = 790, label = "CsBrBrFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 F u0 {1,S} @@ -17184,7 +17184,7 @@ S298 = (79.3068,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17195,7 +17195,7 @@ entry( index = 791, label = "CsBrClFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 F u0 {1,S} @@ -17210,7 +17210,7 @@ S298 = (76.397,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17221,7 +17221,7 @@ entry( index = 792, label = "CsClClFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 F u0 {1,S} @@ -17236,7 +17236,7 @@ S298 = (73.468,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17247,7 +17247,7 @@ entry( index = 793, label = "CsBrFFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 F u0 {1,S} @@ -17262,7 +17262,7 @@ S298 = (73.3976,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17273,7 +17273,7 @@ entry( index = 794, label = "CsClFFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 F u0 {1,S} @@ -17288,7 +17288,7 @@ S298 = (70.4738,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17299,7 +17299,7 @@ entry( index = 795, label = "CsFFFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 F u0 {1,S} @@ -17314,7 +17314,7 @@ S298 = (67.4483,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17325,7 +17325,7 @@ entry( index = 796, label = "CsBrBrBrH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17340,7 +17340,7 @@ S298 = (81.4264,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17351,7 +17351,7 @@ entry( index = 797, label = "CsBrBrClH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17366,7 +17366,7 @@ S298 = (78.6122,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17377,7 +17377,7 @@ entry( index = 798, label = "CsBrClClH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17392,7 +17392,7 @@ S298 = (75.7978,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17403,7 +17403,7 @@ entry( index = 799, label = "CsClClClH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17418,7 +17418,7 @@ S298 = (72.9466,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17429,7 +17429,7 @@ entry( index = 800, label = "CsBrBrFH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17444,7 +17444,7 @@ S298 = (75.8694,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17455,7 +17455,7 @@ entry( index = 801, label = "CsBrClFH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17470,7 +17470,7 @@ S298 = (73.0213,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17481,7 +17481,7 @@ entry( index = 802, label = "CsClClFH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17496,7 +17496,7 @@ S298 = (70.1509,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17507,7 +17507,7 @@ entry( index = 803, label = "CsBrFFH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17522,7 +17522,7 @@ S298 = (70.1269,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17533,7 +17533,7 @@ entry( index = 804, label = "CsClFFH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17548,7 +17548,7 @@ S298 = (67.2325,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17559,7 +17559,7 @@ entry( index = 805, label = "CsFFFH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17574,7 +17574,7 @@ S298 = (64.197,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17585,7 +17585,7 @@ entry( index = 806, label = "CsBrBrHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17600,7 +17600,7 @@ S298 = (71.5649,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17611,7 +17611,7 @@ entry( index = 807, label = "CsBrClHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17626,7 +17626,7 @@ S298 = (68.7931,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17637,7 +17637,7 @@ entry( index = 808, label = "CsClClHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17652,7 +17652,7 @@ S298 = (65.9908,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17663,7 +17663,7 @@ entry( index = 809, label = "CsBrFHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17678,7 +17678,7 @@ S298 = (66.038,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17689,7 +17689,7 @@ entry( index = 810, label = "CsClFHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17704,7 +17704,7 @@ S298 = (63.2032,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17715,7 +17715,7 @@ entry( index = 811, label = "CsFFHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17730,7 +17730,7 @@ S298 = (60.2589,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17741,7 +17741,7 @@ entry( index = 812, label = "CsBrHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17756,7 +17756,7 @@ S298 = (60.9239,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17767,7 +17767,7 @@ entry( index = 813, label = "CsClHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17782,7 +17782,7 @@ S298 = (58.1653,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17793,7 +17793,7 @@ entry( index = 814, label = "CsFHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -17808,7 +17808,7 @@ S298 = (55.3412,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17819,7 +17819,7 @@ entry( index = 815, label = "CsBrBrBrO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -17834,7 +17834,7 @@ S298 = (59.717,'cal/(mol*K)','+|-',0.354351), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17847,7 +17847,7 @@ entry( index = 816, label = "CsBrBrClO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -17862,7 +17862,7 @@ S298 = (55.4811,'cal/(mol*K)','+|-',0.488475), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17874,7 +17874,7 @@ entry( index = 817, label = "CsBrClClO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -17889,7 +17889,7 @@ S298 = (52.9253,'cal/(mol*K)','+|-',0.488475), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17901,7 +17901,7 @@ entry( index = 818, label = "CsClClClO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -17916,7 +17916,7 @@ S298 = (50.891,'cal/(mol*K)','+|-',0.282925), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17929,7 +17929,7 @@ entry( index = 819, label = "CsBrBrFO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -17944,7 +17944,7 @@ S298 = (54.0422,'cal/(mol*K)','+|-',0.391443), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17955,7 +17955,7 @@ entry( index = 820, label = "CsBrClFO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -17970,7 +17970,7 @@ S298 = (50.2375,'cal/(mol*K)','+|-',0.520515), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -17981,7 +17981,7 @@ entry( index = 821, label = "CsClClFO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -17996,7 +17996,7 @@ S298 = (47.5564,'cal/(mol*K)','+|-',0.502527), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18008,7 +18008,7 @@ entry( index = 822, label = "CsBrFFO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18023,7 +18023,7 @@ S298 = (48.821,'cal/(mol*K)','+|-',0.399677), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18034,7 +18034,7 @@ entry( index = 823, label = "CsClFFO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18049,7 +18049,7 @@ S298 = (44.5499,'cal/(mol*K)','+|-',0.502527), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18061,7 +18061,7 @@ entry( index = 824, label = "CsFFFO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18076,7 +18076,7 @@ S298 = (43.3971,'cal/(mol*K)','+|-',0.260297), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18089,7 +18089,7 @@ entry( index = 825, label = "CsBrBrHO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18104,7 +18104,7 @@ S298 = (49.3094,'cal/(mol*K)','+|-',0.232046), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18118,7 +18118,7 @@ entry( index = 826, label = "CsBrClHO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18133,7 +18133,7 @@ S298 = (45.3805,'cal/(mol*K)','+|-',0.334109), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18145,7 +18145,7 @@ entry( index = 827, label = "CsClClHO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18160,7 +18160,7 @@ S298 = (42.7759,'cal/(mol*K)','+|-',0.243193), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18173,7 +18173,7 @@ entry( index = 828, label = "CsBrFHO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18188,7 +18188,7 @@ S298 = (43.7068,'cal/(mol*K)','+|-',0.325694), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18199,7 +18199,7 @@ entry( index = 829, label = "CsClFHO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18214,7 +18214,7 @@ S298 = (39.9529,'cal/(mol*K)','+|-',0.334599), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18226,7 +18226,7 @@ entry( index = 830, label = "CsFFHO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18241,7 +18241,7 @@ S298 = (38.6795,'cal/(mol*K)','+|-',0.227285), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18255,7 +18255,7 @@ entry( index = 831, label = "CsBrHHO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18270,7 +18270,7 @@ S298 = (39.4417,'cal/(mol*K)','+|-',0.183952), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18284,7 +18284,7 @@ entry( index = 832, label = "CsClHHO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18299,7 +18299,7 @@ S298 = (36.5727,'cal/(mol*K)','+|-',0.20867), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18312,7 +18312,7 @@ entry( index = 833, label = "CsFHHO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18327,7 +18327,7 @@ S298 = (33.6764,'cal/(mol*K)','+|-',0.20303), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18341,7 +18341,7 @@ entry( index = 834, label = "CsBrBrOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18356,7 +18356,7 @@ S298 = (25.836,'cal/(mol*K)','+|-',0.488612), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18369,7 +18369,7 @@ entry( index = 835, label = "CsBrClOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18384,7 +18384,7 @@ S298 = (22.9283,'cal/(mol*K)','+|-',0.615238), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18396,7 +18396,7 @@ entry( index = 836, label = "CsClClOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18411,7 +18411,7 @@ S298 = (19.6958,'cal/(mol*K)','+|-',0.463041), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18425,7 +18425,7 @@ entry( index = 837, label = "CsBrFOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18440,7 +18440,7 @@ S298 = (20.3961,'cal/(mol*K)','+|-',0.649576), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18451,7 +18451,7 @@ entry( index = 838, label = "CsClFOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18466,7 +18466,7 @@ S298 = (16.4445,'cal/(mol*K)','+|-',0.615444), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18478,7 +18478,7 @@ entry( index = 839, label = "CsFFOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18493,7 +18493,7 @@ S298 = (14.3851,'cal/(mol*K)','+|-',0.463953), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18506,7 +18506,7 @@ entry( index = 840, label = "CsBrHOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18521,7 +18521,7 @@ S298 = (13.7418,'cal/(mol*K)','+|-',0.378137), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18535,7 +18535,7 @@ entry( index = 841, label = "CsClHOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18550,7 +18550,7 @@ S298 = (11.4175,'cal/(mol*K)','+|-',0.410824), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18564,7 +18564,7 @@ entry( index = 842, label = "CsFHOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18579,7 +18579,7 @@ S298 = (9.72474,'cal/(mol*K)','+|-',0.441505), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18592,7 +18592,7 @@ entry( index = 843, label = "CsBrOOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18607,7 +18607,7 @@ S298 = (-8.38973,'cal/(mol*K)'), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ library:CHOBr_G4 label:OC(O)(O)Br smiles:OC(O)(O)Br H298:-140.04 kcal/mol """, @@ -18616,7 +18616,7 @@ entry( index = 844, label = "CsClOOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18631,7 +18631,7 @@ S298 = (-9.60223,'cal/(mol*K)'), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ library:CHOCl_G4 label:OC(O)(O)Cl smiles:OC(O)(O)Cl H298:-152.77 kcal/mol """, @@ -18640,7 +18640,7 @@ entry( index = 845, label = "CsFOOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O u0 {1,S} @@ -18655,7 +18655,7 @@ S298 = (-11.6373,'cal/(mol*K)'), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ library:CHOF_G4 label:OC(O)(O)F smiles:OC(O)(O)F H298:-204.86 kcal/mol """, @@ -18664,7 +18664,7 @@ entry( index = 846, label = "CsBrBrBrC", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -18674,7 +18674,7 @@ """, thermo = 'CsBrBrBrCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -18683,7 +18683,7 @@ entry( index = 847, label = "CsBrBrBrCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -18698,7 +18698,7 @@ S298 = (57.8864,'cal/(mol*K)','+|-',0.295917), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18712,7 +18712,7 @@ entry( index = 848, label = "CsBrBrBrCd", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} @@ -18727,7 +18727,7 @@ S298 = (58.6923,'cal/(mol*K)','+|-',0.383347), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18740,7 +18740,7 @@ entry( index = 849, label = "CsBrBrBrCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -18755,7 +18755,7 @@ S298 = (61.1521,'cal/(mol*K)','+|-',0.687428), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18768,7 +18768,7 @@ entry( index = 850, label = "CsBrBrBrCO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -18784,7 +18784,7 @@ S298 = (60.0329,'cal/(mol*K)','+|-',0.870403), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18796,7 +18796,7 @@ entry( index = 851, label = "CsC2sBrBrBr", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 p1 {1,S} @@ -18806,7 +18806,7 @@ """, thermo = 'CsBrBrBrCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -18815,7 +18815,7 @@ entry( index = 852, label = "CsBrBrCCl", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -18830,7 +18830,7 @@ S298 = (54.6003,'cal/(mol*K)','+|-',0.256572), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18842,7 +18842,7 @@ entry( index = 853, label = "CsBrCClCl", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -18857,7 +18857,7 @@ S298 = (52.0802,'cal/(mol*K)','+|-',0.256572), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18869,7 +18869,7 @@ entry( index = 854, label = "CsCClClCl", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -18879,7 +18879,7 @@ """, thermo = 'CsClClClCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -18888,7 +18888,7 @@ entry( index = 855, label = "CsClClClCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -18903,7 +18903,7 @@ S298 = (49.8015,'cal/(mol*K)','+|-',0.241561), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18917,7 +18917,7 @@ entry( index = 856, label = "CsClClClCd", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} @@ -18932,7 +18932,7 @@ S298 = (50.1525,'cal/(mol*K)','+|-',0.309344), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18945,7 +18945,7 @@ entry( index = 857, label = "CsClClClCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -18960,7 +18960,7 @@ S298 = (52.6026,'cal/(mol*K)','+|-',0.686818), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -18972,7 +18972,7 @@ entry( index = 858, label = "CsClClClCO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -18988,7 +18988,7 @@ S298 = (50.1884,'cal/(mol*K)','+|-',0.561647), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19000,7 +19000,7 @@ entry( index = 859, label = "CsC2sClClCl", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 p1 {1,S} @@ -19015,7 +19015,7 @@ S298 = (52.6739,'cal/(mol*K)','+|-',2.12564), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19026,7 +19026,7 @@ entry( index = 860, label = "CsBrBrCF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19041,7 +19041,7 @@ S298 = (52.7126,'cal/(mol*K)','+|-',0.21121), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19052,7 +19052,7 @@ entry( index = 861, label = "CsBrCClF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19067,7 +19067,7 @@ S298 = (49.0834,'cal/(mol*K)','+|-',0.286602), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19078,7 +19078,7 @@ entry( index = 862, label = "CsCClClF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19093,7 +19093,7 @@ S298 = (46.9087,'cal/(mol*K)','+|-',0.285647), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19105,7 +19105,7 @@ entry( index = 863, label = "CsBrCFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19120,7 +19120,7 @@ S298 = (48.1267,'cal/(mol*K)','+|-',0.210015), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19131,7 +19131,7 @@ entry( index = 864, label = "CsCClFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19146,7 +19146,7 @@ S298 = (44.5773,'cal/(mol*K)','+|-',0.285647), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19158,7 +19158,7 @@ entry( index = 865, label = "CsCFFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19168,7 +19168,7 @@ """, thermo = 'CsCsFFF', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -19177,7 +19177,7 @@ entry( index = 866, label = "CsCsFFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -19192,7 +19192,7 @@ S298 = (43.19,'cal/(mol*K)','+|-',0.213573), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19206,7 +19206,7 @@ entry( index = 867, label = "CsCdFFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} @@ -19221,7 +19221,7 @@ S298 = (42.4984,'cal/(mol*K)','+|-',0.295557), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19233,7 +19233,7 @@ entry( index = 868, label = "CsCtFFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -19248,7 +19248,7 @@ S298 = (44.8844,'cal/(mol*K)','+|-',0.647138), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19260,7 +19260,7 @@ entry( index = 869, label = "CsCOFFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -19276,7 +19276,7 @@ S298 = (43.2878,'cal/(mol*K)','+|-',0.502637), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19289,7 +19289,7 @@ entry( index = 870, label = "CsC2sFFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 p1 {1,S} @@ -19304,7 +19304,7 @@ S298 = (42.1017,'cal/(mol*K)','+|-',2.1254), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19315,7 +19315,7 @@ entry( index = 871, label = "CsBrBrCH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19330,7 +19330,7 @@ S298 = (49.1847,'cal/(mol*K)','+|-',0.193975), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19344,7 +19344,7 @@ entry( index = 872, label = "CsBrBrCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -19359,7 +19359,7 @@ S298 = (47.8869,'cal/(mol*K)','+|-',0.152814), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19373,7 +19373,7 @@ entry( index = 873, label = "CsBrCClH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19388,7 +19388,7 @@ S298 = (45.2769,'cal/(mol*K)','+|-',0.157496), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19400,7 +19400,7 @@ entry( index = 874, label = "CsCClClH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19415,7 +19415,7 @@ S298 = (43.9815,'cal/(mol*K)','+|-',0.192281), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19428,7 +19428,7 @@ entry( index = 875, label = "CsCsClClH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -19443,7 +19443,7 @@ S298 = (42.474,'cal/(mol*K)','+|-',0.140445), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19457,7 +19457,7 @@ entry( index = 876, label = "CsBrCFH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19472,7 +19472,7 @@ S298 = (42.6139,'cal/(mol*K)','+|-',0.151534), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19483,7 +19483,7 @@ entry( index = 877, label = "CsCClFH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19498,7 +19498,7 @@ S298 = (39.5409,'cal/(mol*K)','+|-',0.158389), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19510,7 +19510,7 @@ entry( index = 878, label = "CsCFFH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19525,7 +19525,7 @@ S298 = (39.1128,'cal/(mol*K)','+|-',0.182326), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19539,7 +19539,7 @@ entry( index = 879, label = "CsCsFFH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -19554,7 +19554,7 @@ S298 = (38.1177,'cal/(mol*K)','+|-',0.12367), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19568,7 +19568,7 @@ entry( index = 880, label = "CsBrCHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19583,7 +19583,7 @@ S298 = (39.548,'cal/(mol*K)','+|-',0.143021), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19597,7 +19597,7 @@ entry( index = 881, label = "CsBrCsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -19612,7 +19612,7 @@ S298 = (37.9981,'cal/(mol*K)','+|-',0.113406), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19626,7 +19626,7 @@ entry( index = 882, label = "CsCClHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19641,7 +19641,7 @@ S298 = (36.8183,'cal/(mol*K)','+|-',0.161907), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19655,7 +19655,7 @@ entry( index = 883, label = "CsClCsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -19670,7 +19670,7 @@ S298 = (35.5899,'cal/(mol*K)','+|-',0.116455), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19685,7 +19685,7 @@ entry( index = 884, label = "CsCFHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19700,7 +19700,7 @@ S298 = (34.3704,'cal/(mol*K)','+|-',0.1559), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19714,7 +19714,7 @@ entry( index = 885, label = "CsCsFHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -19729,7 +19729,7 @@ S298 = (33.5811,'cal/(mol*K)','+|-',0.101815), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19743,7 +19743,7 @@ entry( index = 886, label = "CsBrBrCO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19758,7 +19758,7 @@ S298 = (24.6289,'cal/(mol*K)','+|-',0.202312), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19772,7 +19772,7 @@ entry( index = 887, label = "CsBrCClO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19787,7 +19787,7 @@ S298 = (21.1226,'cal/(mol*K)','+|-',0.282978), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19799,7 +19799,7 @@ entry( index = 888, label = "CsCClClO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19814,7 +19814,7 @@ S298 = (19.5947,'cal/(mol*K)','+|-',0.19731), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19828,7 +19828,7 @@ entry( index = 889, label = "CsBrCFO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19843,7 +19843,7 @@ S298 = (19.4721,'cal/(mol*K)','+|-',0.262834), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19854,7 +19854,7 @@ entry( index = 890, label = "CsCClFO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19869,7 +19869,7 @@ S298 = (15.9389,'cal/(mol*K)','+|-',0.299974), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19881,7 +19881,7 @@ entry( index = 891, label = "CsCFFO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19896,7 +19896,7 @@ S298 = (15.4185,'cal/(mol*K)','+|-',0.187266), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19909,7 +19909,7 @@ entry( index = 892, label = "CsBrCHO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19924,7 +19924,7 @@ S298 = (14.939,'cal/(mol*K)','+|-',0.144091), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19938,7 +19938,7 @@ entry( index = 893, label = "CsCClHO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19953,7 +19953,7 @@ S298 = (12.3477,'cal/(mol*K)','+|-',0.156329), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19967,7 +19967,7 @@ entry( index = 894, label = "CsCFHO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -19982,7 +19982,7 @@ S298 = (10.1098,'cal/(mol*K)','+|-',0.159496), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -19996,7 +19996,7 @@ entry( index = 895, label = "CsBrCOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20011,7 +20011,7 @@ S298 = (-8.10363,'cal/(mol*K)','+|-',0.425178), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20025,7 +20025,7 @@ entry( index = 896, label = "CsCClOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20040,7 +20040,7 @@ S298 = (-10.4212,'cal/(mol*K)','+|-',0.436807), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20054,7 +20054,7 @@ entry( index = 897, label = "CsCFOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20069,7 +20069,7 @@ S298 = (-11.7019,'cal/(mol*K)','+|-',0.411401), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20083,7 +20083,7 @@ entry( index = 898, label = "CsBrBrCC", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20098,7 +20098,7 @@ S298 = (26.7511,'cal/(mol*K)','+|-',0.349449), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20112,7 +20112,7 @@ entry( index = 899, label = "CsBrBrCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -20127,7 +20127,7 @@ S298 = (25.4383,'cal/(mol*K)','+|-',0.2641), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20141,7 +20141,7 @@ entry( index = 900, label = "CsBrCCCl", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20156,7 +20156,7 @@ S298 = (23.0113,'cal/(mol*K)','+|-',0.309138), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20168,7 +20168,7 @@ entry( index = 901, label = "CsCCClCl", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20183,7 +20183,7 @@ S298 = (21.6844,'cal/(mol*K)','+|-',0.316804), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20197,7 +20197,7 @@ entry( index = 902, label = "CsClClCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -20212,7 +20212,7 @@ S298 = (20.4615,'cal/(mol*K)','+|-',0.274706), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20226,7 +20226,7 @@ entry( index = 903, label = "CsBrCCF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20241,7 +20241,7 @@ S298 = (20.5507,'cal/(mol*K)','+|-',0.276741), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20252,7 +20252,7 @@ entry( index = 904, label = "CsCCClF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20267,7 +20267,7 @@ S298 = (17.5229,'cal/(mol*K)','+|-',0.305888), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20279,7 +20279,7 @@ entry( index = 905, label = "CsCCFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20294,7 +20294,7 @@ S298 = (16.9427,'cal/(mol*K)','+|-',0.304999), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20308,7 +20308,7 @@ entry( index = 906, label = "CsCsCsFF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -20323,7 +20323,7 @@ S298 = (16.6636,'cal/(mol*K)','+|-',0.236093), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20337,7 +20337,7 @@ entry( index = 907, label = "CsBrCCH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20352,7 +20352,7 @@ S298 = (17.3826,'cal/(mol*K)','+|-',0.274818), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20366,7 +20366,7 @@ entry( index = 908, label = "CsBrCsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -20381,7 +20381,7 @@ S298 = (16.3063,'cal/(mol*K)','+|-',0.193441), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20395,7 +20395,7 @@ entry( index = 909, label = "CsCCClH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20410,7 +20410,7 @@ S298 = (14.4562,'cal/(mol*K)','+|-',0.25591), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20424,7 +20424,7 @@ entry( index = 910, label = "CsCsCsClH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -20439,7 +20439,7 @@ S298 = (13.8611,'cal/(mol*K)','+|-',0.194904), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20454,7 +20454,7 @@ entry( index = 911, label = "CsCCFH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20469,7 +20469,7 @@ S298 = (12.0517,'cal/(mol*K)','+|-',0.243125), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20483,7 +20483,7 @@ entry( index = 912, label = "CsCsCsFH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -20498,7 +20498,7 @@ S298 = (11.7666,'cal/(mol*K)','+|-',0.177309), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20512,7 +20512,7 @@ entry( index = 913, label = "CsBrCCO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20527,7 +20527,7 @@ S298 = (-7.44993,'cal/(mol*K)','+|-',0.384021), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20541,7 +20541,7 @@ entry( index = 914, label = "CsCCClO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20556,7 +20556,7 @@ S298 = (-9.52281,'cal/(mol*K)','+|-',0.37094), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20570,7 +20570,7 @@ entry( index = 915, label = "CsCCFO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20585,7 +20585,7 @@ S298 = (-11.5683,'cal/(mol*K)','+|-',0.315173), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20599,7 +20599,7 @@ entry( index = 916, label = "CsBrCCC", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20614,7 +20614,7 @@ S298 = (-4.67826,'cal/(mol*K)','+|-',0.434573), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20628,7 +20628,7 @@ entry( index = 917, label = "CsCCCCl", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20643,7 +20643,7 @@ S298 = (-7.03497,'cal/(mol*K)','+|-',0.392547), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20658,7 +20658,7 @@ entry( index = 918, label = "CsCCCF", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20673,7 +20673,7 @@ S298 = (-8.39095,'cal/(mol*K)','+|-',0.360588), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20687,7 +20687,7 @@ entry( index = 919, label = "Cs-HHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -20702,7 +20702,7 @@ S298 = (49.41,'cal/(mol*K)','+|-',0.05), ), shortDesc = """CHEMKIN DATABASE S(group) = S(CH4) + Rln(12)""", - longDesc = + longDesc = """ """, @@ -20711,7 +20711,7 @@ entry( index = 920, label = "Cs-CHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -20721,7 +20721,7 @@ """, thermo = 'Cs-CsHHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -20730,7 +20730,7 @@ entry( index = 921, label = "Cs-CsHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -20745,7 +20745,7 @@ S298 = (30.41,'cal/(mol*K)','+|-',0.08), ), shortDesc = """Cs-CsHHH BENSON""", - longDesc = + longDesc = """ """, @@ -20754,7 +20754,7 @@ entry( index = 922, label = "Cs-CdsHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -20764,7 +20764,7 @@ """, thermo = 'Cs-(Cds-Cds)HHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -20773,7 +20773,7 @@ entry( index = 923, label = "Cs-(Cds-O2d)HHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -20789,7 +20789,7 @@ S298 = (127.12,'J/(mol*K)'), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -20800,7 +20800,7 @@ entry( index = 924, label = "Cs-(Cds-Cd)HHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -20811,7 +20811,7 @@ """, thermo = 'Cs-(Cds-Cds)HHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -20820,7 +20820,7 @@ entry( index = 925, label = "Cs-(Cds-Cds)HHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -20836,7 +20836,7 @@ S298 = (30.41,'cal/(mol*K)','+|-',0.04), ), shortDesc = """Cs-CdHHH BENSON (Assigned Cs-CsHHH)""", - longDesc = + longDesc = """ """, @@ -20845,7 +20845,7 @@ entry( index = 926, label = "Cs-(Cds-Cdd)HHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -20856,7 +20856,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)HHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -20865,7 +20865,7 @@ entry( index = 927, label = "Cs-(Cds-Cdd-O2d)HHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -20882,7 +20882,7 @@ S298 = (127.12,'J/(mol*K)'), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -20893,7 +20893,7 @@ entry( index = 928, label = "Cs-(Cds-Cdd-S2d)HHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -20905,7 +20905,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -20914,7 +20914,7 @@ entry( index = 929, label = "Cs-(Cds-Cdd-Cd)HHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -20926,7 +20926,7 @@ """, thermo = 'Cs-(Cds-Cds)HHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -20935,7 +20935,7 @@ entry( index = 930, label = "Cs-CtHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -20950,7 +20950,7 @@ S298 = (30.41,'cal/(mol*K)','+|-',0.08), ), shortDesc = """Cs-CtHHH BENSON (Assigned Cs-CsHHH)""", - longDesc = + longDesc = """ """, @@ -20959,7 +20959,7 @@ entry( index = 931, label = "Cs-(CtN3t)HHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} {6,T} @@ -20975,7 +20975,7 @@ S298 = (59.9823,'cal/(mol*K)','+|-',2.94866), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -20986,7 +20986,7 @@ entry( index = 932, label = "Cs-CbHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -21001,7 +21001,7 @@ S298 = (30.41,'cal/(mol*K)','+|-',0.14), ), shortDesc = """Cs-CbHHH BENSON (Assigned Cs-CsHHH)""", - longDesc = + longDesc = """ """, @@ -21010,7 +21010,7 @@ entry( index = 933, label = "Cs-C=SHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -21026,7 +21026,7 @@ S298 = (31.12,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -21035,7 +21035,7 @@ entry( index = 934, label = "Cs-OsHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} @@ -21050,7 +21050,7 @@ S298 = (127.12,'J/(mol*K)'), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -21061,7 +21061,7 @@ entry( index = 935, label = "Cs-OsOsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} @@ -21076,7 +21076,7 @@ S298 = (17.89,'J/(mol*K)','+|-',6.74), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -21087,7 +21087,7 @@ entry( index = 936, label = "Cs-OsOsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} @@ -21102,7 +21102,7 @@ S298 = (-12.07,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cs-OOOH BOZZELLI del C/C2/O - C/C3/O, series !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -21111,7 +21111,7 @@ entry( index = 937, label = "Cs-OsSHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} @@ -21121,7 +21121,7 @@ """, thermo = 'Cs-OsS2HH', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -21130,7 +21130,7 @@ entry( index = 938, label = "Cs-OsS2HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} @@ -21145,7 +21145,7 @@ S298 = (11.26,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -21154,7 +21154,7 @@ entry( index = 939, label = "Cs-OsS4HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} @@ -21169,7 +21169,7 @@ S298 = (8.3,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -21178,7 +21178,7 @@ entry( index = 940, label = "Cs-OsSSH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} @@ -21188,7 +21188,7 @@ """, thermo = 'Cs-OsS2S2H', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -21197,7 +21197,7 @@ entry( index = 941, label = "Cs-OsS2S2H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} @@ -21212,7 +21212,7 @@ S298 = (6.83,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -21221,7 +21221,7 @@ entry( index = 942, label = "Cs-OsS4S2H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} @@ -21236,7 +21236,7 @@ S298 = (-12.67,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -21245,7 +21245,7 @@ entry( index = 943, label = "Cs-OsOsSH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} @@ -21255,7 +21255,7 @@ """, thermo = 'Cs-OsOsS2H', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -21264,7 +21264,7 @@ entry( index = 944, label = "Cs-OsOsS2H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} @@ -21279,7 +21279,7 @@ S298 = (-10.1,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -21288,7 +21288,7 @@ entry( index = 945, label = "Cs-OsOsS4H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} @@ -21303,7 +21303,7 @@ S298 = (-12.44,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -21312,7 +21312,7 @@ entry( index = 946, label = "Cs-SsHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 S u0 {1,S} @@ -21322,7 +21322,7 @@ """, thermo = 'Cs-S2sHHH', shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", - longDesc = + longDesc = """ """, @@ -21331,7 +21331,7 @@ entry( index = 947, label = "Cs-S2sHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 S2s u0 {1,S} @@ -21346,7 +21346,7 @@ S298 = (35.84,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -21355,7 +21355,7 @@ entry( index = 948, label = "Cs-S4HHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [S4s,S4d,S4b,S4t] u0 {1,S} @@ -21370,7 +21370,7 @@ S298 = (33.83,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -21379,7 +21379,7 @@ entry( index = 949, label = "Cs-S6HHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [S6s,S6d,S6dd,S6t,S6td] u0 {1,S} @@ -21394,7 +21394,7 @@ S298 = (41.29,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -21403,7 +21403,7 @@ entry( index = 950, label = "Cs-SsSsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 S u0 {1,S} @@ -21418,7 +21418,7 @@ S298 = (16.46,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -21427,7 +21427,7 @@ entry( index = 951, label = "Cs-SsSsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 S u0 {1,S} @@ -21442,7 +21442,7 @@ S298 = (-0.63,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -21451,7 +21451,7 @@ entry( index = 952, label = "Cs-CCHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -21461,7 +21461,7 @@ """, thermo = 'Cs-CsCsHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -21470,7 +21470,7 @@ entry( index = 953, label = "Cs-CsCsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -21485,7 +21485,7 @@ S298 = (9.42,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CsCsHH BENSON""", - longDesc = + longDesc = """ """, @@ -21494,7 +21494,7 @@ entry( index = 954, label = "Cs-CdsCsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -21504,7 +21504,7 @@ """, thermo = 'Cs-(Cds-Cds)CsHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -21513,7 +21513,7 @@ entry( index = 955, label = "Cs-(Cds-O2d)CsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -21529,7 +21529,7 @@ S298 = (40.32,'J/(mol*K)','+|-',1.78), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -21540,7 +21540,7 @@ entry( index = 956, label = "Cs-(Cds-Cd)CsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -21551,7 +21551,7 @@ """, thermo = 'Cs-(Cds-Cds)CsHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -21560,7 +21560,7 @@ entry( index = 957, label = "Cs-(Cds-Cds)CsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -21576,7 +21576,7 @@ S298 = (9.8,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cs-CdCsHH BENSON""", - longDesc = + longDesc = """ """, @@ -21585,7 +21585,7 @@ entry( index = 958, label = "Cs-(Cds-Cdd)CsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -21596,7 +21596,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CsHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -21605,7 +21605,7 @@ entry( index = 959, label = "Cs-(Cds-Cdd-O2d)CsHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -21622,7 +21622,7 @@ S298 = (9.37,'cal/(mol*K)','+|-',0.1), ), shortDesc = """{C/C/H2/CCO} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", - longDesc = + longDesc = """ """, @@ -21631,7 +21631,7 @@ entry( index = 960, label = "Cs-(Cds-Cdd-S2d)CsHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -21643,7 +21643,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -21652,7 +21652,7 @@ entry( index = 961, label = "Cs-(Cds-Cdd-Cd)CsHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -21664,7 +21664,7 @@ """, thermo = 'Cs-(Cds-Cds)CsHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -21673,7 +21673,7 @@ entry( index = 962, label = "Cs-CdsCdsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -21683,7 +21683,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)HH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -21692,7 +21692,7 @@ entry( index = 963, label = "Cs-(Cds-O2d)(Cds-O2d)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -21709,7 +21709,7 @@ S298 = (40.1,'J/(mol*K)','+|-',4.88), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -21720,7 +21720,7 @@ entry( index = 964, label = "Cs-(Cds-O2d)(Cds-Cd)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -21737,7 +21737,7 @@ S298 = (40.18,'J/(mol*K)','+|-',3.9), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -21748,7 +21748,7 @@ entry( index = 965, label = "Cs-(Cds-O2d)(Cds-Cds)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -21765,7 +21765,7 @@ S298 = (6.31,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cs-COCdHH BENSON Hf, Mopac =3D S,Cp nov99 !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -21774,7 +21774,7 @@ entry( index = 966, label = "Cs-(Cds-O2d)(Cds-Cdd)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -21786,7 +21786,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)HH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -21795,7 +21795,7 @@ entry( index = 967, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -21808,7 +21808,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -21817,7 +21817,7 @@ entry( index = 968, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -21830,7 +21830,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)HH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -21839,7 +21839,7 @@ entry( index = 969, label = "Cs-(Cds-Cd)(Cds-Cd)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -21851,7 +21851,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)HH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -21860,7 +21860,7 @@ entry( index = 970, label = "Cs-(Cds-Cds)(Cds-Cds)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -21877,7 +21877,7 @@ S298 = (10.2,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cs-CdCdHH BENSON""", - longDesc = + longDesc = """ """, @@ -21886,7 +21886,7 @@ entry( index = 971, label = "Cs-(Cds-Cdd)(Cds-Cds)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -21898,7 +21898,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)HH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -21907,7 +21907,7 @@ entry( index = 972, label = "Cs-Cd(CCO)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -21925,7 +21925,7 @@ S298 = (37.92,'J/(mol*K)','+|-',8.08), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -21936,7 +21936,7 @@ entry( index = 973, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -21949,7 +21949,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -21958,7 +21958,7 @@ entry( index = 974, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -21971,7 +21971,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)HH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -21980,7 +21980,7 @@ entry( index = 975, label = "Cs-(Cds-Cdd)(Cds-Cdd)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -21992,7 +21992,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)HH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22001,7 +22001,7 @@ entry( index = 976, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -22020,7 +22020,7 @@ S298 = (7.18,'cal/(mol*K)','+|-',0.1), ), shortDesc = """{C/H2/CCO2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", - longDesc = + longDesc = """ """, @@ -22029,7 +22029,7 @@ entry( index = 977, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -22043,7 +22043,7 @@ """, thermo = 'Cs-Cd(CCO)HH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22052,7 +22052,7 @@ entry( index = 978, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -22066,7 +22066,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22075,7 +22075,7 @@ entry( index = 979, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -22089,7 +22089,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22098,7 +22098,7 @@ entry( index = 980, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -22112,7 +22112,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)HH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22121,7 +22121,7 @@ entry( index = 981, label = "Cs-CtCsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -22136,7 +22136,7 @@ S298 = (10.3,'cal/(mol*K)','+|-',0.07), ), shortDesc = """Cs-CtCsHH BENSON""", - longDesc = + longDesc = """ """, @@ -22145,7 +22145,7 @@ entry( index = 982, label = "Cs-CtCdsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -22155,7 +22155,7 @@ """, thermo = 'Cs-(Cds-Cds)CtHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22164,7 +22164,7 @@ entry( index = 983, label = "Cs-(Cds-O2d)CtHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -22180,7 +22180,7 @@ S298 = (7.68,'cal/(mol*K)','+|-',0.07), ), shortDesc = """Cs-COCtHH BENSON Hf, Mopac =3D S,Cp nov99 !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -22189,7 +22189,7 @@ entry( index = 984, label = "Cs-(Cds-Cd)CtHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -22200,7 +22200,7 @@ """, thermo = 'Cs-(Cds-Cds)CtHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22209,7 +22209,7 @@ entry( index = 985, label = "Cs-(Cds-Cds)CtHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -22225,7 +22225,7 @@ S298 = (9.31,'cal/(mol*K)','+|-',0.07), ), shortDesc = """Cs-CtCdHH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", - longDesc = + longDesc = """ """, @@ -22234,7 +22234,7 @@ entry( index = 986, label = "Cs-(Cds-Cdd)CtHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -22245,7 +22245,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CtHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22254,7 +22254,7 @@ entry( index = 987, label = "Cs-(Cds-Cdd-O2d)CtHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -22266,7 +22266,7 @@ """, thermo = 'Cs-Cd(CCO)HH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22275,7 +22275,7 @@ entry( index = 988, label = "Cs-(Cds-Cdd-S2d)CtHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -22287,7 +22287,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22296,7 +22296,7 @@ entry( index = 989, label = "Cs-(Cds-Cdd-Cd)CtHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -22308,7 +22308,7 @@ """, thermo = 'Cs-(Cds-Cds)CtHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22317,7 +22317,7 @@ entry( index = 990, label = "Cs-CtCtHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -22332,7 +22332,7 @@ S298 = (10.04,'cal/(mol*K)','+|-',0.07), ), shortDesc = """Cs-CtCtHH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", - longDesc = + longDesc = """ """, @@ -22341,7 +22341,7 @@ entry( index = 991, label = "Cs-CbCsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -22356,7 +22356,7 @@ S298 = (9.34,'cal/(mol*K)','+|-',0.19), ), shortDesc = """Cs-CbCsHH BENSON""", - longDesc = + longDesc = """ """, @@ -22365,7 +22365,7 @@ entry( index = 992, label = "Cs-CbCdsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -22375,7 +22375,7 @@ """, thermo = 'Cs-(Cds-Cds)CbHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22384,7 +22384,7 @@ entry( index = 993, label = "Cs-(Cds-O2d)CbHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -22400,7 +22400,7 @@ S298 = (5.89,'cal/(mol*K)','+|-',0.19), ), shortDesc = """Cs-COCbHH BENSON Hf, Mopac =3D S,Cp nov99 !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -22409,7 +22409,7 @@ entry( index = 994, label = "Cs-(Cds-Cd)CbHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -22420,7 +22420,7 @@ """, thermo = 'Cs-(Cds-Cds)CbHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22429,7 +22429,7 @@ entry( index = 995, label = "Cs-(Cds-Cds)CbHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -22445,7 +22445,7 @@ S298 = (2,'cal/(mol*K)','+|-',0.19), ), shortDesc = """Cs-CbCdHH Hf=Stein S,Cp=3D mopac nov99""", - longDesc = + longDesc = """ """, @@ -22454,7 +22454,7 @@ entry( index = 996, label = "Cs-(Cds-Cdd)CbHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -22465,7 +22465,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CbHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22474,7 +22474,7 @@ entry( index = 997, label = "Cs-(Cds-Cdd-O2d)CbHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -22486,7 +22486,7 @@ """, thermo = 'Cs-Cd(CCO)HH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22495,7 +22495,7 @@ entry( index = 998, label = "Cs-(Cds-Cdd-S2d)CbHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -22507,7 +22507,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22516,7 +22516,7 @@ entry( index = 999, label = "Cs-(Cds-Cdd-Cd)CbHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -22528,7 +22528,7 @@ """, thermo = 'Cs-(Cds-Cds)CbHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22537,7 +22537,7 @@ entry( index = 1000, label = "Cs-CbCtHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -22552,7 +22552,7 @@ S298 = (9.84,'cal/(mol*K)','+|-',0.07), ), shortDesc = """Cs-CbCtHH Hf=Stein S,Cp=3D mopac nov99""", - longDesc = + longDesc = """ """, @@ -22561,7 +22561,7 @@ entry( index = 1001, label = "Cs-CbCbHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -22576,7 +22576,7 @@ S298 = (8.07,'cal/(mol*K)','+|-',0.19), ), shortDesc = """Cs-CbCbHH Hf=3Dbsn/Cs/Cd2/H2 S,Cp=3D mopac nov99""", - longDesc = + longDesc = """ """, @@ -22585,7 +22585,7 @@ entry( index = 1002, label = "Cs-C=SCtHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -22596,7 +22596,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22605,7 +22605,7 @@ entry( index = 1003, label = "Cs-C=SCsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -22621,7 +22621,7 @@ S298 = (10.53,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -22630,7 +22630,7 @@ entry( index = 1004, label = "Cs-C=S(Cds-Cd)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -22642,7 +22642,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22651,7 +22651,7 @@ entry( index = 1005, label = "Cs-C=S(Cds-Cdd)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -22663,7 +22663,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22672,7 +22672,7 @@ entry( index = 1006, label = "Cs-C=S(Cds-Cdd-Cd)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -22685,7 +22685,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22694,7 +22694,7 @@ entry( index = 1007, label = "Cs-C=S(Cds-Cdd-S2d)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -22707,7 +22707,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22716,7 +22716,7 @@ entry( index = 1008, label = "Cs-C=S(Cds-Cds)HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -22728,7 +22728,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22737,7 +22737,7 @@ entry( index = 1009, label = "Cs-C=SC=SHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -22749,7 +22749,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22758,7 +22758,7 @@ entry( index = 1010, label = "Cs-C=SCbHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -22769,7 +22769,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22778,7 +22778,7 @@ entry( index = 1011, label = "Cs-CCCH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -22788,7 +22788,7 @@ """, thermo = 'Cs-CsCsCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22797,7 +22797,7 @@ entry( index = 1012, label = "Cs-CsCsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -22812,7 +22812,7 @@ S298 = (-12.07,'cal/(mol*K)','+|-',0.07), ), shortDesc = """Cs-CsCsCsH BENSON""", - longDesc = + longDesc = """ """, @@ -22821,7 +22821,7 @@ entry( index = 1013, label = "Cs-CdsCsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -22831,7 +22831,7 @@ """, thermo = 'Cs-(Cds-Cds)CsCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22840,7 +22840,7 @@ entry( index = 1014, label = "Cs-(Cds-O2d)CsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -22856,7 +22856,7 @@ S298 = (-47.41,'J/(mol*K)','+|-',3.9), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -22867,7 +22867,7 @@ entry( index = 1015, label = "Cs-(Cds-Cd)CsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -22878,7 +22878,7 @@ """, thermo = 'Cs-(Cds-Cds)CsCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22887,7 +22887,7 @@ entry( index = 1016, label = "Cs-(Cds-Cds)CsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -22903,7 +22903,7 @@ S298 = (-11.69,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CdCsCsH BENSON""", - longDesc = + longDesc = """ """, @@ -22912,7 +22912,7 @@ entry( index = 1017, label = "Cs-(Cds-Cdd)CsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -22923,7 +22923,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CsCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22932,7 +22932,7 @@ entry( index = 1018, label = "Cs-(Cds-Cdd-O2d)CsCsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -22949,7 +22949,7 @@ S298 = (-47.59,'J/(mol*K)','+|-',8.08), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -22960,7 +22960,7 @@ entry( index = 1019, label = "Cs-(Cds-Cdd-S2d)CsCsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -22972,7 +22972,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -22981,7 +22981,7 @@ entry( index = 1020, label = "Cs-(Cds-Cdd-Cd)CsCsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -22998,7 +22998,7 @@ S298 = (-11.69,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CdCsCsH BENSON""", - longDesc = + longDesc = """ """, @@ -23007,7 +23007,7 @@ entry( index = 1021, label = "Cs-CtCsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -23022,7 +23022,7 @@ S298 = (-11.19,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CtCsCsH BENSON""", - longDesc = + longDesc = """ """, @@ -23031,7 +23031,7 @@ entry( index = 1022, label = "Cs-CbCsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -23046,7 +23046,7 @@ S298 = (-12.15,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CbCsCsH BENSON""", - longDesc = + longDesc = """ """, @@ -23055,7 +23055,7 @@ entry( index = 1023, label = "Cs-CdsCdsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -23065,7 +23065,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23074,7 +23074,7 @@ entry( index = 1024, label = "Cs-(Cds-O2d)(Cds-O2d)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -23086,7 +23086,7 @@ """, thermo = 'Cs-CsCsCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23095,7 +23095,7 @@ entry( index = 1025, label = "Cs-(Cds-O2d)(Cds-Cd)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -23112,7 +23112,7 @@ S298 = (-50.47,'J/(mol*K)','+|-',3.9), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -23123,7 +23123,7 @@ entry( index = 1026, label = "Cs-(Cds-O2d)(Cds-Cds)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -23135,7 +23135,7 @@ """, thermo = 'Cs-(Cds-O2d)CsCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23144,7 +23144,7 @@ entry( index = 1027, label = "Cs-(Cds-O2d)(Cds-Cdd)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -23156,7 +23156,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23165,7 +23165,7 @@ entry( index = 1028, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -23178,7 +23178,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23187,7 +23187,7 @@ entry( index = 1029, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -23200,7 +23200,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23209,7 +23209,7 @@ entry( index = 1030, label = "Cs-(Cds-Cd)(Cds-Cd)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -23221,7 +23221,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23230,7 +23230,7 @@ entry( index = 1031, label = "Cs-(Cds-Cds)(Cds-Cds)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -23247,7 +23247,7 @@ S298 = (-13.03,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CdCdCsH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", - longDesc = + longDesc = """ """, @@ -23256,7 +23256,7 @@ entry( index = 1032, label = "Cs-(Cds-Cdd)(Cds-Cds)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -23268,7 +23268,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23277,7 +23277,7 @@ entry( index = 1033, label = "Cs-CsCd(CCO)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -23295,7 +23295,7 @@ S298 = (-54.03,'J/(mol*K)','+|-',8.08), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -23306,7 +23306,7 @@ entry( index = 1034, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -23319,7 +23319,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23328,7 +23328,7 @@ entry( index = 1035, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -23341,7 +23341,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23350,7 +23350,7 @@ entry( index = 1036, label = "Cs-(Cds-Cdd)(Cds-Cdd)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -23362,7 +23362,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23371,7 +23371,7 @@ entry( index = 1037, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -23390,7 +23390,7 @@ S298 = (40.95,'J/(mol*K)','+|-',4.04), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -23401,7 +23401,7 @@ entry( index = 1038, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -23415,7 +23415,7 @@ """, thermo = 'Cs-CsCd(CCO)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23424,7 +23424,7 @@ entry( index = 1039, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -23438,7 +23438,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23447,7 +23447,7 @@ entry( index = 1040, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -23461,7 +23461,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23470,7 +23470,7 @@ entry( index = 1041, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -23484,7 +23484,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23493,7 +23493,7 @@ entry( index = 1042, label = "Cs-CtCdsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -23503,7 +23503,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23512,7 +23512,7 @@ entry( index = 1043, label = "Cs-(Cds-O2d)CtCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -23523,7 +23523,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23532,7 +23532,7 @@ entry( index = 1044, label = "Cs-(Cds-Cd)CtCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -23543,7 +23543,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23552,7 +23552,7 @@ entry( index = 1045, label = "Cs-(Cds-Cds)CtCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -23568,7 +23568,7 @@ S298 = (-13.48,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CtCdCsH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", - longDesc = + longDesc = """ """, @@ -23577,7 +23577,7 @@ entry( index = 1046, label = "Cs-(Cds-Cdd)CtCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -23588,7 +23588,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CtCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23597,7 +23597,7 @@ entry( index = 1047, label = "Cs-(Cds-Cdd-O2d)CtCsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -23609,7 +23609,7 @@ """, thermo = 'Cs-CsCd(CCO)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23618,7 +23618,7 @@ entry( index = 1048, label = "Cs-(Cds-Cdd-S2d)CtCsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -23630,7 +23630,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23639,7 +23639,7 @@ entry( index = 1049, label = "Cs-(Cds-Cdd-Cd)CtCsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -23651,7 +23651,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23660,7 +23660,7 @@ entry( index = 1050, label = "Cs-CbCdsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -23670,7 +23670,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23679,7 +23679,7 @@ entry( index = 1051, label = "Cs-(Cds-O2d)CbCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -23690,7 +23690,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23699,7 +23699,7 @@ entry( index = 1052, label = "Cs-(Cds-Cd)CbCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -23710,7 +23710,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23719,7 +23719,7 @@ entry( index = 1053, label = "Cs-(Cds-Cds)CbCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -23735,7 +23735,7 @@ S298 = (-11.77,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CbCdCsH BOZZELLI =3D Cs/Cs2/Cd/H + (Cs/Cs2/Cb/H - Cs/Cs3/H)""", - longDesc = + longDesc = """ """, @@ -23744,7 +23744,7 @@ entry( index = 1054, label = "Cs-(Cds-Cdd)CbCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -23755,7 +23755,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CbCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23764,7 +23764,7 @@ entry( index = 1055, label = "Cs-(Cds-Cdd-O2d)CbCsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -23776,7 +23776,7 @@ """, thermo = 'Cs-CsCd(CCO)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23785,7 +23785,7 @@ entry( index = 1056, label = "Cs-(Cds-Cdd-Cd)CbCsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -23797,7 +23797,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23806,7 +23806,7 @@ entry( index = 1057, label = "Cs-CtCtCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -23821,7 +23821,7 @@ S298 = (-11.61,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CtCtCsH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", - longDesc = + longDesc = """ """, @@ -23830,7 +23830,7 @@ entry( index = 1058, label = "Cs-CbCtCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -23845,7 +23845,7 @@ S298 = (-11.65,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CbCtCsH BOZZELLI =3D Cs/Cs2/Cb/H + (Cs/Cs2/Ct/H - Cs/Cs3/H)""", - longDesc = + longDesc = """ """, @@ -23854,7 +23854,7 @@ entry( index = 1059, label = "Cs-CbCbCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -23869,7 +23869,7 @@ S298 = (-12.23,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CbCbCsCs BOZZELLI =3D Cs/Cs2/Cb/H + (Cs/Cs2/Cb/H - Cs/Cs3/H)""", - longDesc = + longDesc = """ """, @@ -23878,7 +23878,7 @@ entry( index = 1060, label = "Cs-CdsCdsCdsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -23888,7 +23888,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23897,7 +23897,7 @@ entry( index = 1061, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -23910,7 +23910,7 @@ """, thermo = 'Cs-CsCsCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23919,7 +23919,7 @@ entry( index = 1062, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -23932,7 +23932,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23941,7 +23941,7 @@ entry( index = 1063, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -23954,7 +23954,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23963,7 +23963,7 @@ entry( index = 1064, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -23976,7 +23976,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -23985,7 +23985,7 @@ entry( index = 1065, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -23999,7 +23999,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24008,7 +24008,7 @@ entry( index = 1066, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -24022,7 +24022,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24031,7 +24031,7 @@ entry( index = 1067, label = "Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -24049,7 +24049,7 @@ S298 = (-53.2,'J/(mol*K)','+|-',3.9), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -24060,7 +24060,7 @@ entry( index = 1068, label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -24073,7 +24073,7 @@ """, thermo = 'Cs-(Cds-O2d)CsCsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24082,7 +24082,7 @@ entry( index = 1069, label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cds)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -24095,7 +24095,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24104,7 +24104,7 @@ entry( index = 1070, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -24118,7 +24118,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24127,7 +24127,7 @@ entry( index = 1071, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -24141,7 +24141,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24150,7 +24150,7 @@ entry( index = 1072, label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -24163,7 +24163,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24172,7 +24172,7 @@ entry( index = 1073, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -24187,7 +24187,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24196,7 +24196,7 @@ entry( index = 1074, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -24211,7 +24211,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24220,7 +24220,7 @@ entry( index = 1075, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -24235,7 +24235,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24244,7 +24244,7 @@ entry( index = 1076, label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -24257,7 +24257,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24266,7 +24266,7 @@ entry( index = 1077, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -24284,7 +24284,7 @@ S298 = (-11.82,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CdCdCdH RAMAN & GREEN JPC 2002""", - longDesc = + longDesc = """ """, @@ -24293,7 +24293,7 @@ entry( index = 1078, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -24306,7 +24306,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24315,7 +24315,7 @@ entry( index = 1079, label = "Cs-CdCd(CCO)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -24334,7 +24334,7 @@ S298 = (-55.37,'J/(mol*K)','+|-',8.08), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -24345,7 +24345,7 @@ entry( index = 1080, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -24359,7 +24359,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24368,7 +24368,7 @@ entry( index = 1081, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -24382,7 +24382,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24391,7 +24391,7 @@ entry( index = 1082, label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -24404,7 +24404,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24413,7 +24413,7 @@ entry( index = 1083, label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -24428,7 +24428,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24437,7 +24437,7 @@ entry( index = 1084, label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -24452,7 +24452,7 @@ """, thermo = 'Cs-CdCd(CCO)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24461,7 +24461,7 @@ entry( index = 1085, label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -24476,7 +24476,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24485,7 +24485,7 @@ entry( index = 1086, label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -24500,7 +24500,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24509,7 +24509,7 @@ entry( index = 1087, label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -24524,7 +24524,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24533,7 +24533,7 @@ entry( index = 1088, label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -24546,7 +24546,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24555,7 +24555,7 @@ entry( index = 1089, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -24571,7 +24571,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24580,7 +24580,7 @@ entry( index = 1090, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -24596,7 +24596,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24605,7 +24605,7 @@ entry( index = 1091, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -24621,7 +24621,7 @@ """, thermo = 'Cs-CdCd(CCO)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24630,7 +24630,7 @@ entry( index = 1092, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -24646,7 +24646,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24655,7 +24655,7 @@ entry( index = 1093, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -24671,7 +24671,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24680,7 +24680,7 @@ entry( index = 1094, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -24696,7 +24696,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24705,7 +24705,7 @@ entry( index = 1095, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -24721,7 +24721,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24730,7 +24730,7 @@ entry( index = 1096, label = "Cs-CtCdsCdsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -24740,7 +24740,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24749,7 +24749,7 @@ entry( index = 1097, label = "Cs-(Cds-O2d)(Cds-O2d)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -24761,7 +24761,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24770,7 +24770,7 @@ entry( index = 1098, label = "Cs-(Cds-O2d)(Cds-Cd)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -24782,7 +24782,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24791,7 +24791,7 @@ entry( index = 1099, label = "Cs-(Cds-O2d)(Cds-Cds)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -24803,7 +24803,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24812,7 +24812,7 @@ entry( index = 1100, label = "Cs-(Cds-O2d)(Cds-Cdd)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -24824,7 +24824,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24833,7 +24833,7 @@ entry( index = 1101, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -24846,7 +24846,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24855,7 +24855,7 @@ entry( index = 1102, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -24868,7 +24868,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24877,7 +24877,7 @@ entry( index = 1103, label = "Cs-(Cds-Cd)(Cds-Cd)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -24889,7 +24889,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24898,7 +24898,7 @@ entry( index = 1104, label = "Cs-(Cds-Cds)(Cds-Cds)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -24915,7 +24915,7 @@ S298 = (-13.75,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CtCdCdH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", - longDesc = + longDesc = """ """, @@ -24924,7 +24924,7 @@ entry( index = 1105, label = "Cs-(Cds-Cdd)(Cds-Cds)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -24936,7 +24936,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24945,7 +24945,7 @@ entry( index = 1106, label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -24958,7 +24958,7 @@ """, thermo = 'Cs-CdCd(CCO)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24967,7 +24967,7 @@ entry( index = 1107, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -24980,7 +24980,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -24989,7 +24989,7 @@ entry( index = 1108, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -25002,7 +25002,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25011,7 +25011,7 @@ entry( index = 1109, label = "Cs-(Cds-Cdd)(Cds-Cdd)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -25023,7 +25023,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25032,7 +25032,7 @@ entry( index = 1110, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -25046,7 +25046,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25055,7 +25055,7 @@ entry( index = 1111, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -25069,7 +25069,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25078,7 +25078,7 @@ entry( index = 1112, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -25092,7 +25092,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25101,7 +25101,7 @@ entry( index = 1113, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -25115,7 +25115,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25124,7 +25124,7 @@ entry( index = 1114, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -25138,7 +25138,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25147,7 +25147,7 @@ entry( index = 1115, label = "Cs-CbCdsCdsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -25157,7 +25157,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25166,7 +25166,7 @@ entry( index = 1116, label = "Cs-(Cds-O2d)(Cds-O2d)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -25178,7 +25178,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25187,7 +25187,7 @@ entry( index = 1117, label = "Cs-(Cds-O2d)(Cds-Cd)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -25199,7 +25199,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25208,7 +25208,7 @@ entry( index = 1118, label = "Cs-(Cds-O2d)(Cds-Cds)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -25220,7 +25220,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25229,7 +25229,7 @@ entry( index = 1119, label = "Cs-(Cds-O2d)(Cds-Cdd)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -25241,7 +25241,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CbH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25250,7 +25250,7 @@ entry( index = 1120, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -25263,7 +25263,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25272,7 +25272,7 @@ entry( index = 1121, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -25285,7 +25285,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25294,7 +25294,7 @@ entry( index = 1122, label = "Cs-(Cds-Cd)(Cds-Cd)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -25306,7 +25306,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25315,7 +25315,7 @@ entry( index = 1123, label = "Cs-(Cds-Cds)(Cds-Cds)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -25332,7 +25332,7 @@ S298 = (-11.39,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CbCdCdH BOZZELLI =3D Cs/Cs/Cd2/H + (Cs/Cs2/Cb/H - Cs/Cs3/H)""", - longDesc = + longDesc = """ """, @@ -25341,7 +25341,7 @@ entry( index = 1124, label = "Cs-(Cds-Cdd)(Cds-Cds)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -25353,7 +25353,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25362,7 +25362,7 @@ entry( index = 1125, label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -25375,7 +25375,7 @@ """, thermo = 'Cs-CdCd(CCO)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25384,7 +25384,7 @@ entry( index = 1126, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -25397,7 +25397,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25406,7 +25406,7 @@ entry( index = 1127, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -25419,7 +25419,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25428,7 +25428,7 @@ entry( index = 1128, label = "Cs-(Cds-Cdd)(Cds-Cdd)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -25440,7 +25440,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25449,7 +25449,7 @@ entry( index = 1129, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -25463,7 +25463,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25472,7 +25472,7 @@ entry( index = 1130, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -25486,7 +25486,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CbH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25495,7 +25495,7 @@ entry( index = 1131, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -25509,7 +25509,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25518,7 +25518,7 @@ entry( index = 1132, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -25532,7 +25532,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25541,7 +25541,7 @@ entry( index = 1133, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -25555,7 +25555,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25564,7 +25564,7 @@ entry( index = 1134, label = "Cs-CtCtCdsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -25574,7 +25574,7 @@ """, thermo = 'Cs-CtCt(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25583,7 +25583,7 @@ entry( index = 1135, label = "Cs-CtCt(Cds-O2d)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -25594,7 +25594,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25603,7 +25603,7 @@ entry( index = 1136, label = "Cs-CtCt(Cds-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -25614,7 +25614,7 @@ """, thermo = 'Cs-CtCt(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25623,7 +25623,7 @@ entry( index = 1137, label = "Cs-CtCt(Cds-Cds)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -25639,7 +25639,7 @@ S298 = (-11.46,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CtCtCdH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", - longDesc = + longDesc = """ """, @@ -25648,7 +25648,7 @@ entry( index = 1138, label = "Cs-CtCt(Cds-Cdd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -25659,7 +25659,7 @@ """, thermo = 'Cs-CtCt(Cds-Cdd-Cd)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25668,7 +25668,7 @@ entry( index = 1139, label = "Cs-CtCt(Cds-Cdd-O2d)H", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -25680,7 +25680,7 @@ """, thermo = 'Cs-CdCd(CCO)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25689,7 +25689,7 @@ entry( index = 1140, label = "Cs-CtCt(Cds-Cdd-S2d)H", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -25701,7 +25701,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25710,7 +25710,7 @@ entry( index = 1141, label = "Cs-CtCt(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -25722,7 +25722,7 @@ """, thermo = 'Cs-CtCt(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25731,7 +25731,7 @@ entry( index = 1142, label = "Cs-CbCtCdsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -25741,7 +25741,7 @@ """, thermo = 'Cs-CbCt(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25750,7 +25750,7 @@ entry( index = 1143, label = "Cs-CbCt(Cds-O2d)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -25761,7 +25761,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25770,7 +25770,7 @@ entry( index = 1144, label = "Cs-CbCt(Cds-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -25781,7 +25781,7 @@ """, thermo = 'Cs-CbCt(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25790,7 +25790,7 @@ entry( index = 1145, label = "Cs-CbCt(Cds-Cds)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -25801,7 +25801,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25810,7 +25810,7 @@ entry( index = 1146, label = "Cs-CbCt(Cds-Cdd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -25821,7 +25821,7 @@ """, thermo = 'Cs-CbCt(Cds-Cdd-Cd)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25830,7 +25830,7 @@ entry( index = 1147, label = "Cs-CbCt(Cds-Cdd-O2d)H", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -25842,7 +25842,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25851,7 +25851,7 @@ entry( index = 1148, label = "Cs-CbCt(Cds-Cdd-S2d)H", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -25863,7 +25863,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25872,7 +25872,7 @@ entry( index = 1149, label = "Cs-CbCt(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -25884,7 +25884,7 @@ """, thermo = 'Cs-CbCt(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25893,7 +25893,7 @@ entry( index = 1150, label = "Cs-CbCbCdsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -25903,7 +25903,7 @@ """, thermo = 'Cs-CbCb(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25912,7 +25912,7 @@ entry( index = 1151, label = "Cs-CbCb(Cds-O2d)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -25923,7 +25923,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25932,7 +25932,7 @@ entry( index = 1152, label = "Cs-CbCb(Cds-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -25943,7 +25943,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25952,7 +25952,7 @@ entry( index = 1153, label = "Cs-CbCb(Cds-Cds)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -25963,7 +25963,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25972,7 +25972,7 @@ entry( index = 1154, label = "Cs-CbCb(Cds-Cdd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -25983,7 +25983,7 @@ """, thermo = 'Cs-CbCb(Cds-Cdd-Cd)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -25992,7 +25992,7 @@ entry( index = 1155, label = "Cs-CbCb(Cds-Cdd-O2d)H", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -26004,7 +26004,7 @@ """, thermo = 'Cs-CdCd(CCO)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26013,7 +26013,7 @@ entry( index = 1156, label = "Cs-CbCb(Cds-Cdd-S2d)H", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -26025,7 +26025,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26034,7 +26034,7 @@ entry( index = 1157, label = "Cs-CbCb(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -26046,7 +26046,7 @@ """, thermo = 'Cs-CbCb(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26055,7 +26055,7 @@ entry( index = 1158, label = "Cs-CtCtCtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -26070,7 +26070,7 @@ S298 = (-10.46,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CtCtCtH RAMAN & GREEN JPCA 2002, 106, 11141-11149""", - longDesc = + longDesc = """ """, @@ -26079,7 +26079,7 @@ entry( index = 1159, label = "Cs-CbCtCtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -26089,7 +26089,7 @@ """, thermo = 'Cs-CtCt(Cds-Cds)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26098,7 +26098,7 @@ entry( index = 1160, label = "Cs-CbCbCtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -26108,7 +26108,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26117,7 +26117,7 @@ entry( index = 1161, label = "Cs-CbCbCbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -26132,7 +26132,7 @@ S298 = (-12.31,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CbCbCbH BOZZELLI =3D Cs/Cs/Cb2/H + (Cs/Cs2/Cb/H - Cs/Cs3/H)""", - longDesc = + longDesc = """ """, @@ -26141,7 +26141,7 @@ entry( index = 1162, label = "Cs-C=SC=SCbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -26153,7 +26153,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26162,7 +26162,7 @@ entry( index = 1163, label = "Cs-C=S(Cds-Cd)(Cds-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -26175,7 +26175,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26184,7 +26184,7 @@ entry( index = 1164, label = "Cs-C=S(Cds-Cdd)(Cds-Cds)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -26197,7 +26197,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26206,7 +26206,7 @@ entry( index = 1165, label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -26220,7 +26220,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26229,7 +26229,7 @@ entry( index = 1166, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -26243,7 +26243,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26252,7 +26252,7 @@ entry( index = 1167, label = "Cs-C=S(Cds-Cds)(Cds-Cds)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -26265,7 +26265,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26274,7 +26274,7 @@ entry( index = 1168, label = "Cs-C=S(Cds-Cdd)(Cds-Cdd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -26287,7 +26287,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26296,7 +26296,7 @@ entry( index = 1169, label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -26311,7 +26311,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26320,7 +26320,7 @@ entry( index = 1170, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -26335,7 +26335,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26344,7 +26344,7 @@ entry( index = 1171, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -26359,7 +26359,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26368,7 +26368,7 @@ entry( index = 1172, label = "Cs-C=S(Cds-Cd)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -26380,7 +26380,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26389,7 +26389,7 @@ entry( index = 1173, label = "Cs-C=S(Cds-Cdd)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -26401,7 +26401,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26410,7 +26410,7 @@ entry( index = 1174, label = "Cs-C=S(Cds-Cdd-S2d)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -26423,7 +26423,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26432,7 +26432,7 @@ entry( index = 1175, label = "Cs-C=S(Cds-Cdd-Cd)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -26445,7 +26445,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26454,7 +26454,7 @@ entry( index = 1176, label = "Cs-C=S(Cds-Cds)CtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -26466,7 +26466,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26475,7 +26475,7 @@ entry( index = 1177, label = "Cs-C=SC=SCtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -26487,7 +26487,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26496,7 +26496,7 @@ entry( index = 1178, label = "Cs-C=SCtCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -26507,7 +26507,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26516,7 +26516,7 @@ entry( index = 1179, label = "Cs-C=SC=SCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -26528,7 +26528,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26537,7 +26537,7 @@ entry( index = 1180, label = "Cs-C=S(Cds-Cd)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -26549,7 +26549,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26558,7 +26558,7 @@ entry( index = 1181, label = "Cs-C=S(Cds-Cds)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -26570,7 +26570,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26579,7 +26579,7 @@ entry( index = 1182, label = "Cs-C=S(Cds-Cdd)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -26591,7 +26591,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26600,7 +26600,7 @@ entry( index = 1183, label = "Cs-C=S(Cds-Cdd-S2d)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -26613,7 +26613,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26622,7 +26622,7 @@ entry( index = 1184, label = "Cs-C=S(Cds-Cdd-Cd)CbH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -26635,7 +26635,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26644,7 +26644,7 @@ entry( index = 1185, label = "Cs-C=S(Cds-Cd)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -26656,7 +26656,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26665,7 +26665,7 @@ entry( index = 1186, label = "Cs-C=S(Cds-Cds)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -26677,7 +26677,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26686,7 +26686,7 @@ entry( index = 1187, label = "Cs-C=S(Cds-Cdd)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -26698,7 +26698,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26707,7 +26707,7 @@ entry( index = 1188, label = "Cs-C=S(Cds-Cdd-Cd)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -26720,7 +26720,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26729,7 +26729,7 @@ entry( index = 1189, label = "Cs-C=S(Cds-Cdd-S2d)CsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -26742,7 +26742,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26751,7 +26751,7 @@ entry( index = 1190, label = "Cs-CbCtC=SH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -26762,7 +26762,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26771,7 +26771,7 @@ entry( index = 1191, label = "Cs-C=SC=SC=SH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -26784,7 +26784,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26793,7 +26793,7 @@ entry( index = 1192, label = "Cs-C=SCsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -26809,7 +26809,7 @@ S298 = (-10.76,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -26818,7 +26818,7 @@ entry( index = 1193, label = "Cs-CtCtC=SH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -26829,7 +26829,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26838,7 +26838,7 @@ entry( index = 1194, label = "Cs-CbCbC=SH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -26849,7 +26849,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26858,7 +26858,7 @@ entry( index = 1195, label = "Cs-C=SC=S(Cds-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -26871,7 +26871,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26880,7 +26880,7 @@ entry( index = 1196, label = "Cs-C=SC=S(Cds-Cds)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -26893,7 +26893,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26902,7 +26902,7 @@ entry( index = 1197, label = "Cs-C=SC=S(Cds-Cdd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -26915,7 +26915,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26924,7 +26924,7 @@ entry( index = 1198, label = "Cs-C=SC=S(Cds-Cdd-S2d)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -26938,7 +26938,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26947,7 +26947,7 @@ entry( index = 1199, label = "Cs-C=SC=S(Cds-Cdd-Cd)H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -26961,7 +26961,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26970,7 +26970,7 @@ entry( index = 1200, label = "Cs-CCCC", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -26980,7 +26980,7 @@ """, thermo = 'Cs-CsCsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -26989,7 +26989,7 @@ entry( index = 1201, label = "Cs-CsCsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -27004,7 +27004,7 @@ S298 = (-35.1,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CsCsCsCs BENSON""", - longDesc = + longDesc = """ """, @@ -27013,7 +27013,7 @@ entry( index = 1202, label = "Cs-CdsCsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -27023,7 +27023,7 @@ """, thermo = 'Cs-(Cds-Cds)CsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27032,7 +27032,7 @@ entry( index = 1203, label = "Cs-(Cds-O2d)CsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -27048,7 +27048,7 @@ S298 = (-140.94,'J/(mol*K)','+|-',3.9), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -27059,7 +27059,7 @@ entry( index = 1204, label = "Cs-(Cds-Cd)CsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -27070,7 +27070,7 @@ """, thermo = 'Cs-(Cds-Cds)CsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27079,7 +27079,7 @@ entry( index = 1205, label = "Cs-(Cds-Cds)CsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -27095,7 +27095,7 @@ S298 = (-34.72,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CdCsCsCs BENSON""", - longDesc = + longDesc = """ """, @@ -27104,7 +27104,7 @@ entry( index = 1206, label = "Cs-(Cds-Cdd)CsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -27115,7 +27115,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27124,7 +27124,7 @@ entry( index = 1207, label = "Cs-(Cds-Cdd-O2d)CsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -27141,7 +27141,7 @@ S298 = (-144.08,'J/(mol*K)','+|-',8.08), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -27152,7 +27152,7 @@ entry( index = 1208, label = "Cs-(Cds-Cdd-S2d)CsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -27164,7 +27164,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27173,7 +27173,7 @@ entry( index = 1209, label = "Cs-(Cds-Cdd-Cd)CsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -27185,7 +27185,7 @@ """, thermo = 'Cs-(Cds-Cds)CsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27194,7 +27194,7 @@ entry( index = 1210, label = "Cs-CtCsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -27209,7 +27209,7 @@ S298 = (-35.18,'cal/(mol*K)','+|-',0.15), ), shortDesc = """Cs-CtCsCsCs BENSON""", - longDesc = + longDesc = """ """, @@ -27218,7 +27218,7 @@ entry( index = 1211, label = "Cs-CbCsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -27233,7 +27233,7 @@ S298 = (-35.18,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CbCsCsCs BENSON""", - longDesc = + longDesc = """ """, @@ -27242,7 +27242,7 @@ entry( index = 1212, label = "Cs-CdsCdsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -27252,7 +27252,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27261,7 +27261,7 @@ entry( index = 1213, label = "Cs-(Cds-O2d)(Cds-O2d)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -27278,7 +27278,7 @@ S298 = (-146.69,'J/(mol*K)','+|-',5.92), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -27289,7 +27289,7 @@ entry( index = 1214, label = "Cs-(Cds-O2d)(Cds-Cd)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -27306,7 +27306,7 @@ S298 = (-146.74,'J/(mol*K)','+|-',3.9), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -27317,7 +27317,7 @@ entry( index = 1215, label = "Cs-(Cds-O2d)(Cds-Cds)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -27329,7 +27329,7 @@ """, thermo = 'Cs-(Cds-O2d)CsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27338,7 +27338,7 @@ entry( index = 1216, label = "Cs-(Cds-O2d)(Cds-Cdd)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -27350,7 +27350,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27359,7 +27359,7 @@ entry( index = 1217, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -27372,7 +27372,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27381,7 +27381,7 @@ entry( index = 1218, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -27394,7 +27394,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27403,7 +27403,7 @@ entry( index = 1219, label = "Cs-(Cds-Cd)(Cds-Cd)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -27415,7 +27415,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27424,7 +27424,7 @@ entry( index = 1220, label = "Cs-(Cds-Cds)(Cds-Cds)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -27441,7 +27441,7 @@ S298 = (-34.72,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CdCdCsCs BENSON""", - longDesc = + longDesc = """ """, @@ -27450,7 +27450,7 @@ entry( index = 1221, label = "Cs-(Cds-Cdd)(Cds-Cds)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -27462,7 +27462,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27471,7 +27471,7 @@ entry( index = 1222, label = "Cs-CsCsCd(CCO)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -27489,7 +27489,7 @@ S298 = (-144.6,'J/(mol*K)','+|-',8.08), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -27500,7 +27500,7 @@ entry( index = 1223, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -27513,7 +27513,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27522,7 +27522,7 @@ entry( index = 1224, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -27535,7 +27535,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27544,7 +27544,7 @@ entry( index = 1225, label = "Cs-(Cds-Cdd)(Cds-Cdd)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -27556,7 +27556,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27565,7 +27565,7 @@ entry( index = 1226, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -27584,7 +27584,7 @@ S298 = (-36.46,'cal/(mol*K)','+|-',0.13), ), shortDesc = """{C/C2/CCO2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", - longDesc = + longDesc = """ """, @@ -27593,7 +27593,7 @@ entry( index = 1227, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -27607,7 +27607,7 @@ """, thermo = 'Cs-CsCsCd(CCO)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27616,7 +27616,7 @@ entry( index = 1228, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -27630,7 +27630,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27639,7 +27639,7 @@ entry( index = 1229, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -27653,7 +27653,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27662,7 +27662,7 @@ entry( index = 1230, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -27676,7 +27676,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27685,7 +27685,7 @@ entry( index = 1231, label = "Cs-CtCdsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -27695,7 +27695,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27704,7 +27704,7 @@ entry( index = 1232, label = "Cs-(Cds-O2d)CtCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -27715,7 +27715,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27724,7 +27724,7 @@ entry( index = 1233, label = "Cs-(Cds-Cd)CtCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -27735,7 +27735,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27744,7 +27744,7 @@ entry( index = 1234, label = "Cs-(Cds-Cds)CtCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -27760,7 +27760,7 @@ S298 = (-34.8,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CtCdCsCs BOZZELLI =3D Cs/Cs3/Cd + (Cs/Cs3/Ct - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -27769,7 +27769,7 @@ entry( index = 1235, label = "Cs-(Cds-Cdd)CtCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -27780,7 +27780,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CtCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27789,7 +27789,7 @@ entry( index = 1236, label = "Cs-(Cds-Cdd-O2d)CtCsCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -27801,7 +27801,7 @@ """, thermo = 'Cs-CsCsCd(CCO)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27810,7 +27810,7 @@ entry( index = 1237, label = "Cs-(Cds-Cdd-S2d)CtCsCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -27822,7 +27822,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27831,7 +27831,7 @@ entry( index = 1238, label = "Cs-(Cds-Cdd-Cd)CtCsCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -27843,7 +27843,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27852,7 +27852,7 @@ entry( index = 1239, label = "Cs-CbCdsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -27862,7 +27862,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27871,7 +27871,7 @@ entry( index = 1240, label = "Cs-(Cds-O2d)CbCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -27882,7 +27882,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27891,7 +27891,7 @@ entry( index = 1241, label = "Cs-(Cds-Cd)CbCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -27902,7 +27902,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27911,7 +27911,7 @@ entry( index = 1242, label = "Cs-(Cds-Cds)CbCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -27927,7 +27927,7 @@ S298 = (-34.8,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CbCdCsCs BOZZELLI =3D Cs/Cs3/Cb + (Cs/Cs3/Cd - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -27936,7 +27936,7 @@ entry( index = 1243, label = "Cs-(Cds-Cdd)CbCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -27947,7 +27947,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CbCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27956,7 +27956,7 @@ entry( index = 1244, label = "Cs-(Cds-Cdd-O2d)CbCsCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -27968,7 +27968,7 @@ """, thermo = 'Cs-CsCsCd(CCO)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27977,7 +27977,7 @@ entry( index = 1245, label = "Cs-(Cds-Cdd-S2d)CbCsCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -27989,7 +27989,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -27998,7 +27998,7 @@ entry( index = 1246, label = "Cs-(Cds-Cdd-Cd)CbCsCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -28010,7 +28010,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28019,7 +28019,7 @@ entry( index = 1247, label = "Cs-CtCtCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -28034,7 +28034,7 @@ S298 = (-35.26,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CtCtCsCs BOZZELLI =3D Cs/Cs3/Ct + (Cs/Cs3/Ct - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -28043,7 +28043,7 @@ entry( index = 1248, label = "Cs-CbCtCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -28058,7 +28058,7 @@ S298 = (-35.26,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CbCtCsCs BOZZELLI =3D Cs/Cs3/Cb + (Cs/Cs3/Ct - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -28067,7 +28067,7 @@ entry( index = 1249, label = "Cs-CbCbCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -28082,7 +28082,7 @@ S298 = (-35.26,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CbCbCsCs BENSON""", - longDesc = + longDesc = """ """, @@ -28091,7 +28091,7 @@ entry( index = 1250, label = "Cs-CdsCdsCdsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -28101,7 +28101,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28110,7 +28110,7 @@ entry( index = 1251, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -28123,7 +28123,7 @@ """, thermo = 'Cs-CsCsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28132,7 +28132,7 @@ entry( index = 1252, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -28150,7 +28150,7 @@ S298 = (-150.69,'J/(mol*K)','+|-',5.92), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -28161,7 +28161,7 @@ entry( index = 1253, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -28174,7 +28174,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28183,7 +28183,7 @@ entry( index = 1254, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -28196,7 +28196,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28205,7 +28205,7 @@ entry( index = 1255, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -28219,7 +28219,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28228,7 +28228,7 @@ entry( index = 1256, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -28242,7 +28242,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28251,7 +28251,7 @@ entry( index = 1257, label = "Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -28264,7 +28264,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28273,7 +28273,7 @@ entry( index = 1258, label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -28286,7 +28286,7 @@ """, thermo = 'Cs-(Cds-O2d)CsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28295,7 +28295,7 @@ entry( index = 1259, label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cds)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -28308,7 +28308,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28317,7 +28317,7 @@ entry( index = 1260, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -28331,7 +28331,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28340,7 +28340,7 @@ entry( index = 1261, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -28354,7 +28354,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28363,7 +28363,7 @@ entry( index = 1262, label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -28376,7 +28376,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28385,7 +28385,7 @@ entry( index = 1263, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -28400,7 +28400,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28409,7 +28409,7 @@ entry( index = 1264, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -28424,7 +28424,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28433,7 +28433,7 @@ entry( index = 1265, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -28448,7 +28448,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28457,7 +28457,7 @@ entry( index = 1266, label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -28470,7 +28470,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28479,7 +28479,7 @@ entry( index = 1267, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -28497,7 +28497,7 @@ S298 = (-33.96,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CdCdCdCs BOZZELLI =3D Cs/Cs2/Cd2 + (Cs/Cs3/Cd - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -28506,7 +28506,7 @@ entry( index = 1268, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -28519,7 +28519,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28528,7 +28528,7 @@ entry( index = 1269, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -28542,7 +28542,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28551,7 +28551,7 @@ entry( index = 1270, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -28565,7 +28565,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28574,7 +28574,7 @@ entry( index = 1271, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -28588,7 +28588,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28597,7 +28597,7 @@ entry( index = 1272, label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -28610,7 +28610,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28619,7 +28619,7 @@ entry( index = 1273, label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -28634,7 +28634,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28643,7 +28643,7 @@ entry( index = 1274, label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -28658,7 +28658,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28667,7 +28667,7 @@ entry( index = 1275, label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -28682,7 +28682,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28691,7 +28691,7 @@ entry( index = 1276, label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -28706,7 +28706,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28715,7 +28715,7 @@ entry( index = 1277, label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -28730,7 +28730,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28739,7 +28739,7 @@ entry( index = 1278, label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -28752,7 +28752,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28761,7 +28761,7 @@ entry( index = 1279, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -28777,7 +28777,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28786,7 +28786,7 @@ entry( index = 1280, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -28802,7 +28802,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28811,7 +28811,7 @@ entry( index = 1281, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -28827,7 +28827,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28836,7 +28836,7 @@ entry( index = 1282, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -28852,7 +28852,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28861,7 +28861,7 @@ entry( index = 1283, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -28877,7 +28877,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28886,7 +28886,7 @@ entry( index = 1284, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -28902,7 +28902,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28911,7 +28911,7 @@ entry( index = 1285, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -28927,7 +28927,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28936,7 +28936,7 @@ entry( index = 1286, label = "Cs-CtCdsCdsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -28946,7 +28946,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28955,7 +28955,7 @@ entry( index = 1287, label = "Cs-(Cds-O2d)(Cds-O2d)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -28967,7 +28967,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28976,7 +28976,7 @@ entry( index = 1288, label = "Cs-(Cds-O2d)(Cds-Cd)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -28988,7 +28988,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -28997,7 +28997,7 @@ entry( index = 1289, label = "Cs-(Cds-O2d)(Cds-Cds)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -29009,7 +29009,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29018,7 +29018,7 @@ entry( index = 1290, label = "Cs-(Cds-O2d)(Cds-Cdd)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -29030,7 +29030,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29039,7 +29039,7 @@ entry( index = 1291, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -29052,7 +29052,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29061,7 +29061,7 @@ entry( index = 1292, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -29074,7 +29074,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29083,7 +29083,7 @@ entry( index = 1293, label = "Cs-(Cds-Cd)(Cds-Cd)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -29095,7 +29095,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29104,7 +29104,7 @@ entry( index = 1294, label = "Cs-(Cds-Cds)(Cds-Cds)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -29116,7 +29116,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29125,7 +29125,7 @@ entry( index = 1295, label = "Cs-(Cds-Cdd)(Cds-Cds)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -29137,7 +29137,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29146,7 +29146,7 @@ entry( index = 1296, label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -29159,7 +29159,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29168,7 +29168,7 @@ entry( index = 1297, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -29181,7 +29181,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29190,7 +29190,7 @@ entry( index = 1298, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -29203,7 +29203,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29212,7 +29212,7 @@ entry( index = 1299, label = "Cs-(Cds-Cdd)(Cds-Cdd)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -29224,7 +29224,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29233,7 +29233,7 @@ entry( index = 1300, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -29247,7 +29247,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29256,7 +29256,7 @@ entry( index = 1301, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -29270,7 +29270,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29279,7 +29279,7 @@ entry( index = 1302, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -29293,7 +29293,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29302,7 +29302,7 @@ entry( index = 1303, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -29316,7 +29316,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29325,7 +29325,7 @@ entry( index = 1304, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -29339,7 +29339,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29348,7 +29348,7 @@ entry( index = 1305, label = "Cs-CbCdsCdsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -29358,7 +29358,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29367,7 +29367,7 @@ entry( index = 1306, label = "Cs-(Cds-O2d)(Cds-O2d)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -29379,7 +29379,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29388,7 +29388,7 @@ entry( index = 1307, label = "Cs-(Cds-O2d)(Cds-Cd)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -29400,7 +29400,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29409,7 +29409,7 @@ entry( index = 1308, label = "Cs-(Cds-O2d)(Cds-Cds)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -29421,7 +29421,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29430,7 +29430,7 @@ entry( index = 1309, label = "Cs-(Cds-O2d)(Cds-Cdd)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -29442,7 +29442,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29451,7 +29451,7 @@ entry( index = 1310, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -29464,7 +29464,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29473,7 +29473,7 @@ entry( index = 1311, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -29486,7 +29486,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29495,7 +29495,7 @@ entry( index = 1312, label = "Cs-(Cds-Cd)(Cds-Cd)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -29507,7 +29507,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29516,7 +29516,7 @@ entry( index = 1313, label = "Cs-(Cds-Cds)(Cds-Cds)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -29528,7 +29528,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29537,7 +29537,7 @@ entry( index = 1314, label = "Cs-(Cds-Cdd)(Cds-Cds)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -29549,7 +29549,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29558,7 +29558,7 @@ entry( index = 1315, label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -29571,7 +29571,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29580,7 +29580,7 @@ entry( index = 1316, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -29593,7 +29593,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29602,7 +29602,7 @@ entry( index = 1317, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -29615,7 +29615,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29624,7 +29624,7 @@ entry( index = 1318, label = "Cs-(Cds-Cdd)(Cds-Cdd)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -29636,7 +29636,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29645,7 +29645,7 @@ entry( index = 1319, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -29659,7 +29659,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29668,7 +29668,7 @@ entry( index = 1320, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -29682,7 +29682,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29691,7 +29691,7 @@ entry( index = 1321, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -29705,7 +29705,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29714,7 +29714,7 @@ entry( index = 1322, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -29728,7 +29728,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29737,7 +29737,7 @@ entry( index = 1323, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -29751,7 +29751,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29760,7 +29760,7 @@ entry( index = 1324, label = "Cs-CtCtCdsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -29770,7 +29770,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29779,7 +29779,7 @@ entry( index = 1325, label = "Cs-(Cds-O2d)CtCtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -29790,7 +29790,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29799,7 +29799,7 @@ entry( index = 1326, label = "Cs-(Cds-Cd)CtCtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -29810,7 +29810,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29819,7 +29819,7 @@ entry( index = 1327, label = "Cs-(Cds-Cds)CtCtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -29835,7 +29835,7 @@ S298 = (-34.88,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CtCtCdCs BOZZELLI =3D Cs/Cd2/Cs2 + (Cs/Cs3/Ct - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -29844,7 +29844,7 @@ entry( index = 1328, label = "Cs-(Cds-Cdd)CtCtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -29855,7 +29855,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CtCtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29864,7 +29864,7 @@ entry( index = 1329, label = "Cs-(Cds-Cdd-O2d)CtCtCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -29876,7 +29876,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29885,7 +29885,7 @@ entry( index = 1330, label = "Cs-(Cds-Cdd-S2d)CtCtCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -29897,7 +29897,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29906,7 +29906,7 @@ entry( index = 1331, label = "Cs-(Cds-Cdd-Cd)CtCtCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -29918,7 +29918,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29927,7 +29927,7 @@ entry( index = 1332, label = "Cs-CbCtCdsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -29937,7 +29937,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29946,7 +29946,7 @@ entry( index = 1333, label = "Cs-(Cds-O2d)CbCtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -29957,7 +29957,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29966,7 +29966,7 @@ entry( index = 1334, label = "Cs-(Cds-Cd)CbCtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -29977,7 +29977,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -29986,7 +29986,7 @@ entry( index = 1335, label = "Cs-(Cds-Cds)CbCtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30002,7 +30002,7 @@ S298 = (-34.88,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CbCtCdCs BOZZELLI =3D Cs/Cb/Cd/Cs2 + (Cs/Cs3/Ct - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -30011,7 +30011,7 @@ entry( index = 1336, label = "Cs-(Cds-Cdd)CbCtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30022,7 +30022,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CbCtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30031,7 +30031,7 @@ entry( index = 1337, label = "Cs-(Cds-Cdd-O2d)CbCtCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -30043,7 +30043,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30052,7 +30052,7 @@ entry( index = 1338, label = "Cs-(Cds-Cdd-S2d)CbCtCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -30064,7 +30064,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30073,7 +30073,7 @@ entry( index = 1339, label = "Cs-(Cds-Cdd-Cd)CbCtCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -30090,7 +30090,7 @@ S298 = (-34.88,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CbCtCdCs BOZZELLI =3D Cs/Cb/Cd/Cs2 + (Cs/Cs3/Ct - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -30099,7 +30099,7 @@ entry( index = 1340, label = "Cs-CbCbCdsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -30109,7 +30109,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30118,7 +30118,7 @@ entry( index = 1341, label = "Cs-(Cds-O2d)CbCbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -30129,7 +30129,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30138,7 +30138,7 @@ entry( index = 1342, label = "Cs-(Cds-Cd)CbCbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30149,7 +30149,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30158,7 +30158,7 @@ entry( index = 1343, label = "Cs-(Cds-Cds)CbCbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30174,7 +30174,7 @@ S298 = (-34.88,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CbCbCdCs BOZZELLI =3D Cs/Cs2/Cb2 + (Cs/Cs3/Cd - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -30183,7 +30183,7 @@ entry( index = 1344, label = "Cs-(Cds-Cdd)CbCbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30194,7 +30194,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CbCbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30203,7 +30203,7 @@ entry( index = 1345, label = "Cs-(Cds-Cdd-O2d)CbCbCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -30215,7 +30215,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30224,7 +30224,7 @@ entry( index = 1346, label = "Cs-(Cds-Cdd-S2d)CbCbCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -30236,7 +30236,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30245,7 +30245,7 @@ entry( index = 1347, label = "Cs-(Cds-Cdd-Cd)CbCbCs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -30257,7 +30257,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCbCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30266,7 +30266,7 @@ entry( index = 1348, label = "Cs-CtCtCtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -30281,7 +30281,7 @@ S298 = (-35.34,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CtCtCtCs BOZZELLI =3D Cs/Cs2/Ct2 + (Cs/Cs3/Ct - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -30290,7 +30290,7 @@ entry( index = 1349, label = "Cs-CbCtCtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -30305,7 +30305,7 @@ S298 = (-35.34,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CbCtCtCs BOZZELLI =3D Cs/Cs2/Cb/Ct + (Cs/Cs3/Ct - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -30314,7 +30314,7 @@ entry( index = 1350, label = "Cs-CbCbCtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -30329,7 +30329,7 @@ S298 = (-35.34,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CbCbCtCs BOZZELLI =3D Cs/Cs2/Cb2 + (Cs/Cs3/Ct - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -30338,7 +30338,7 @@ entry( index = 1351, label = "Cs-CbCbCbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -30353,7 +30353,7 @@ S298 = (-35.34,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CbCbCbCs BOZZELLI =3D Cs/Cs2/Cb2 + (Cs/Cs3/Cb - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -30362,7 +30362,7 @@ entry( index = 1352, label = "Cs-CdsCdsCdsCds", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -30372,7 +30372,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30381,7 +30381,7 @@ entry( index = 1353, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-O2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -30395,7 +30395,7 @@ """, thermo = 'Cs-CsCsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30404,7 +30404,7 @@ entry( index = 1354, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -30418,7 +30418,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30427,7 +30427,7 @@ entry( index = 1355, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cds)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -30441,7 +30441,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30450,7 +30450,7 @@ entry( index = 1356, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cdd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -30464,7 +30464,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30473,7 +30473,7 @@ entry( index = 1357, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30488,7 +30488,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30497,7 +30497,7 @@ entry( index = 1358, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30512,7 +30512,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30521,7 +30521,7 @@ entry( index = 1359, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)(Cds-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -30540,7 +30540,7 @@ S298 = (-168.67,'J/(mol*K)','+|-',5.92), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -30551,7 +30551,7 @@ entry( index = 1360, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -30565,7 +30565,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30574,7 +30574,7 @@ entry( index = 1361, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)(Cds-Cds)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -30588,7 +30588,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30597,7 +30597,7 @@ entry( index = 1362, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30612,7 +30612,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30621,7 +30621,7 @@ entry( index = 1363, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30636,7 +30636,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30645,7 +30645,7 @@ entry( index = 1364, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -30659,7 +30659,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30668,7 +30668,7 @@ entry( index = 1365, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30684,7 +30684,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30693,7 +30693,7 @@ entry( index = 1366, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30709,7 +30709,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30718,7 +30718,7 @@ entry( index = 1367, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30734,7 +30734,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30743,7 +30743,7 @@ entry( index = 1368, label = "Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)(Cds-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {9,D} @@ -30757,7 +30757,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30766,7 +30766,7 @@ entry( index = 1369, label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {9,D} @@ -30780,7 +30780,7 @@ """, thermo = 'Cs-(Cds-O2d)CsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30789,7 +30789,7 @@ entry( index = 1370, label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {9,D} @@ -30803,7 +30803,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30812,7 +30812,7 @@ entry( index = 1371, label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30827,7 +30827,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30836,7 +30836,7 @@ entry( index = 1372, label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30851,7 +30851,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30860,7 +30860,7 @@ entry( index = 1373, label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {9,D} @@ -30874,7 +30874,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30883,7 +30883,7 @@ entry( index = 1374, label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30899,7 +30899,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30908,7 +30908,7 @@ entry( index = 1375, label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30924,7 +30924,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30933,7 +30933,7 @@ entry( index = 1376, label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30949,7 +30949,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30958,7 +30958,7 @@ entry( index = 1377, label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {9,D} @@ -30972,7 +30972,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -30981,7 +30981,7 @@ entry( index = 1378, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -30998,7 +30998,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31007,7 +31007,7 @@ entry( index = 1379, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31024,7 +31024,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31033,7 +31033,7 @@ entry( index = 1380, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31050,7 +31050,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31059,7 +31059,7 @@ entry( index = 1381, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31076,7 +31076,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31085,7 +31085,7 @@ entry( index = 1382, label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)(Cds-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31099,7 +31099,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31108,7 +31108,7 @@ entry( index = 1383, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31122,7 +31122,7 @@ """, thermo = 'Cs-CsCsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31131,7 +31131,7 @@ entry( index = 1384, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31145,7 +31145,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31154,7 +31154,7 @@ entry( index = 1385, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31169,7 +31169,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31178,7 +31178,7 @@ entry( index = 1386, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31193,7 +31193,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31202,7 +31202,7 @@ entry( index = 1387, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31217,7 +31217,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31226,7 +31226,7 @@ entry( index = 1388, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31240,7 +31240,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31249,7 +31249,7 @@ entry( index = 1389, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31265,7 +31265,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31274,7 +31274,7 @@ entry( index = 1390, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31290,7 +31290,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31299,7 +31299,7 @@ entry( index = 1391, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31315,7 +31315,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31324,7 +31324,7 @@ entry( index = 1392, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31340,7 +31340,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31349,7 +31349,7 @@ entry( index = 1393, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31365,7 +31365,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31374,7 +31374,7 @@ entry( index = 1394, label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31388,7 +31388,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31397,7 +31397,7 @@ entry( index = 1395, label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31414,7 +31414,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31423,7 +31423,7 @@ entry( index = 1396, label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31440,7 +31440,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31449,7 +31449,7 @@ entry( index = 1397, label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31466,7 +31466,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31475,7 +31475,7 @@ entry( index = 1398, label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31492,7 +31492,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31501,7 +31501,7 @@ entry( index = 1399, label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31518,7 +31518,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31527,7 +31527,7 @@ entry( index = 1400, label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31544,7 +31544,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31553,7 +31553,7 @@ entry( index = 1401, label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31570,7 +31570,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31579,7 +31579,7 @@ entry( index = 1402, label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31593,7 +31593,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31602,7 +31602,7 @@ entry( index = 1403, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31620,7 +31620,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31629,7 +31629,7 @@ entry( index = 1404, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31647,7 +31647,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31656,7 +31656,7 @@ entry( index = 1405, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31674,7 +31674,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31683,7 +31683,7 @@ entry( index = 1406, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31701,7 +31701,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31710,7 +31710,7 @@ entry( index = 1407, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31728,7 +31728,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31737,7 +31737,7 @@ entry( index = 1408, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31755,7 +31755,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31764,7 +31764,7 @@ entry( index = 1409, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31782,7 +31782,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31791,7 +31791,7 @@ entry( index = 1410, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31809,7 +31809,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31818,7 +31818,7 @@ entry( index = 1411, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -31836,7 +31836,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31845,7 +31845,7 @@ entry( index = 1412, label = "Cs-CtCdsCdsCds", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -31855,7 +31855,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31864,7 +31864,7 @@ entry( index = 1413, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -31877,7 +31877,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31886,7 +31886,7 @@ entry( index = 1414, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -31899,7 +31899,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31908,7 +31908,7 @@ entry( index = 1415, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -31921,7 +31921,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31930,7 +31930,7 @@ entry( index = 1416, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -31943,7 +31943,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31952,7 +31952,7 @@ entry( index = 1417, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -31966,7 +31966,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31975,7 +31975,7 @@ entry( index = 1418, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -31989,7 +31989,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -31998,7 +31998,7 @@ entry( index = 1419, label = "Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -32011,7 +32011,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32020,7 +32020,7 @@ entry( index = 1420, label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -32033,7 +32033,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32042,7 +32042,7 @@ entry( index = 1421, label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cds)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -32055,7 +32055,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32064,7 +32064,7 @@ entry( index = 1422, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -32078,7 +32078,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32087,7 +32087,7 @@ entry( index = 1423, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -32101,7 +32101,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32110,7 +32110,7 @@ entry( index = 1424, label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -32123,7 +32123,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32132,7 +32132,7 @@ entry( index = 1425, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -32147,7 +32147,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32156,7 +32156,7 @@ entry( index = 1426, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -32171,7 +32171,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32180,7 +32180,7 @@ entry( index = 1427, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -32195,7 +32195,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32204,7 +32204,7 @@ entry( index = 1428, label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -32217,7 +32217,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32226,7 +32226,7 @@ entry( index = 1429, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -32239,7 +32239,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32248,7 +32248,7 @@ entry( index = 1430, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -32261,7 +32261,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32270,7 +32270,7 @@ entry( index = 1431, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -32284,7 +32284,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32293,7 +32293,7 @@ entry( index = 1432, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -32307,7 +32307,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32316,7 +32316,7 @@ entry( index = 1433, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -32330,7 +32330,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32339,7 +32339,7 @@ entry( index = 1434, label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -32352,7 +32352,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32361,7 +32361,7 @@ entry( index = 1435, label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -32376,7 +32376,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32385,7 +32385,7 @@ entry( index = 1436, label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -32400,7 +32400,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32409,7 +32409,7 @@ entry( index = 1437, label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -32424,7 +32424,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32433,7 +32433,7 @@ entry( index = 1438, label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -32448,7 +32448,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32457,7 +32457,7 @@ entry( index = 1439, label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -32472,7 +32472,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32481,7 +32481,7 @@ entry( index = 1440, label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -32494,7 +32494,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32503,7 +32503,7 @@ entry( index = 1441, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -32519,7 +32519,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32528,7 +32528,7 @@ entry( index = 1442, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -32544,7 +32544,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32553,7 +32553,7 @@ entry( index = 1443, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -32569,7 +32569,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32578,7 +32578,7 @@ entry( index = 1444, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -32594,7 +32594,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32603,7 +32603,7 @@ entry( index = 1445, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -32619,7 +32619,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32628,7 +32628,7 @@ entry( index = 1446, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -32644,7 +32644,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32653,7 +32653,7 @@ entry( index = 1447, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -32669,7 +32669,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32678,7 +32678,7 @@ entry( index = 1448, label = "Cs-CbCdsCdsCds", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -32688,7 +32688,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32697,7 +32697,7 @@ entry( index = 1449, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -32710,7 +32710,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32719,7 +32719,7 @@ entry( index = 1450, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -32732,7 +32732,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32741,7 +32741,7 @@ entry( index = 1451, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -32754,7 +32754,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32763,7 +32763,7 @@ entry( index = 1452, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -32776,7 +32776,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32785,7 +32785,7 @@ entry( index = 1453, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -32799,7 +32799,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32808,7 +32808,7 @@ entry( index = 1454, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -32822,7 +32822,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32831,7 +32831,7 @@ entry( index = 1455, label = "Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -32844,7 +32844,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32853,7 +32853,7 @@ entry( index = 1456, label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -32866,7 +32866,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32875,7 +32875,7 @@ entry( index = 1457, label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cds)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -32888,7 +32888,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32897,7 +32897,7 @@ entry( index = 1458, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -32911,7 +32911,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32920,7 +32920,7 @@ entry( index = 1459, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -32934,7 +32934,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32943,7 +32943,7 @@ entry( index = 1460, label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -32956,7 +32956,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32965,7 +32965,7 @@ entry( index = 1461, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -32980,7 +32980,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -32989,7 +32989,7 @@ entry( index = 1462, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -33004,7 +33004,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33013,7 +33013,7 @@ entry( index = 1463, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -33028,7 +33028,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33037,7 +33037,7 @@ entry( index = 1464, label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -33050,7 +33050,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33059,7 +33059,7 @@ entry( index = 1465, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -33072,7 +33072,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33081,7 +33081,7 @@ entry( index = 1466, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -33094,7 +33094,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33103,7 +33103,7 @@ entry( index = 1467, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -33117,7 +33117,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33126,7 +33126,7 @@ entry( index = 1468, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -33140,7 +33140,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33149,7 +33149,7 @@ entry( index = 1469, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -33163,7 +33163,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33172,7 +33172,7 @@ entry( index = 1470, label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -33185,7 +33185,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33194,7 +33194,7 @@ entry( index = 1471, label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -33209,7 +33209,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33218,7 +33218,7 @@ entry( index = 1472, label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -33233,7 +33233,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33242,7 +33242,7 @@ entry( index = 1473, label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -33257,7 +33257,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33266,7 +33266,7 @@ entry( index = 1474, label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -33281,7 +33281,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33290,7 +33290,7 @@ entry( index = 1475, label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -33305,7 +33305,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33314,7 +33314,7 @@ entry( index = 1476, label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -33327,7 +33327,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33336,7 +33336,7 @@ entry( index = 1477, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -33352,7 +33352,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33361,7 +33361,7 @@ entry( index = 1478, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -33377,7 +33377,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33386,7 +33386,7 @@ entry( index = 1479, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -33402,7 +33402,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33411,7 +33411,7 @@ entry( index = 1480, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -33427,7 +33427,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33436,7 +33436,7 @@ entry( index = 1481, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -33452,7 +33452,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33461,7 +33461,7 @@ entry( index = 1482, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -33477,7 +33477,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33486,7 +33486,7 @@ entry( index = 1483, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -33502,7 +33502,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33511,7 +33511,7 @@ entry( index = 1484, label = "Cs-CtCtCdsCds", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -33521,7 +33521,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33530,7 +33530,7 @@ entry( index = 1485, label = "Cs-(Cds-O2d)(Cds-O2d)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -33542,7 +33542,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33551,7 +33551,7 @@ entry( index = 1486, label = "Cs-(Cds-O2d)(Cds-Cd)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -33563,7 +33563,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33572,7 +33572,7 @@ entry( index = 1487, label = "Cs-(Cds-O2d)(Cds-Cds)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -33584,7 +33584,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33593,7 +33593,7 @@ entry( index = 1488, label = "Cs-(Cds-O2d)(Cds-Cdd)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -33605,7 +33605,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33614,7 +33614,7 @@ entry( index = 1489, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -33627,7 +33627,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33636,7 +33636,7 @@ entry( index = 1490, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -33649,7 +33649,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33658,7 +33658,7 @@ entry( index = 1491, label = "Cs-(Cds-Cd)(Cds-Cd)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -33670,7 +33670,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33679,7 +33679,7 @@ entry( index = 1492, label = "Cs-(Cds-Cds)(Cds-Cds)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -33696,7 +33696,7 @@ S298 = (-34.5,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CtCtCdCd BOZZELLI =3D Cs/Cs/Cd/Ct2 + (Cs/Cs3/Cd - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -33705,7 +33705,7 @@ entry( index = 1493, label = "Cs-(Cds-Cdd)(Cds-Cds)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -33717,7 +33717,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33726,7 +33726,7 @@ entry( index = 1494, label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -33739,7 +33739,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33748,7 +33748,7 @@ entry( index = 1495, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -33761,7 +33761,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33770,7 +33770,7 @@ entry( index = 1496, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -33783,7 +33783,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33792,7 +33792,7 @@ entry( index = 1497, label = "Cs-(Cds-Cdd)(Cds-Cdd)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -33804,7 +33804,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33813,7 +33813,7 @@ entry( index = 1498, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -33827,7 +33827,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33836,7 +33836,7 @@ entry( index = 1499, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -33850,7 +33850,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33859,7 +33859,7 @@ entry( index = 1500, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -33873,7 +33873,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33882,7 +33882,7 @@ entry( index = 1501, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -33896,7 +33896,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33905,7 +33905,7 @@ entry( index = 1502, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -33919,7 +33919,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33928,7 +33928,7 @@ entry( index = 1503, label = "Cs-CbCtCdsCds", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -33938,7 +33938,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33947,7 +33947,7 @@ entry( index = 1504, label = "Cs-(Cds-O2d)(Cds-O2d)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -33959,7 +33959,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33968,7 +33968,7 @@ entry( index = 1505, label = "Cs-(Cds-O2d)(Cds-Cd)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -33980,7 +33980,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -33989,7 +33989,7 @@ entry( index = 1506, label = "Cs-(Cds-O2d)(Cds-Cds)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -34001,7 +34001,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34010,7 +34010,7 @@ entry( index = 1507, label = "Cs-(Cds-O2d)(Cds-Cdd)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -34022,7 +34022,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34031,7 +34031,7 @@ entry( index = 1508, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -34044,7 +34044,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34053,7 +34053,7 @@ entry( index = 1509, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -34066,7 +34066,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34075,7 +34075,7 @@ entry( index = 1510, label = "Cs-(Cds-Cd)(Cds-Cd)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -34087,7 +34087,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34096,7 +34096,7 @@ entry( index = 1511, label = "Cs-(Cds-Cds)(Cds-Cds)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -34113,7 +34113,7 @@ S298 = (-34.5,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CbCtCdCd BOZZELLI =3D Cs/Cs/Cb/Cd2 + (Cs/Cs3/Ct - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -34122,7 +34122,7 @@ entry( index = 1512, label = "Cs-(Cds-Cdd)(Cds-Cds)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -34134,7 +34134,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34143,7 +34143,7 @@ entry( index = 1513, label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -34156,7 +34156,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34165,7 +34165,7 @@ entry( index = 1514, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -34178,7 +34178,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34187,7 +34187,7 @@ entry( index = 1515, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -34200,7 +34200,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34209,7 +34209,7 @@ entry( index = 1516, label = "Cs-(Cds-Cdd)(Cds-Cdd)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -34221,7 +34221,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34230,7 +34230,7 @@ entry( index = 1517, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -34244,7 +34244,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34253,7 +34253,7 @@ entry( index = 1518, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -34267,7 +34267,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34276,7 +34276,7 @@ entry( index = 1519, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -34290,7 +34290,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34299,7 +34299,7 @@ entry( index = 1520, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -34313,7 +34313,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34322,7 +34322,7 @@ entry( index = 1521, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -34336,7 +34336,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34345,7 +34345,7 @@ entry( index = 1522, label = "Cs-CbCbCdsCds", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -34355,7 +34355,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34364,7 +34364,7 @@ entry( index = 1523, label = "Cs-(Cds-O2d)(Cds-O2d)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -34376,7 +34376,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34385,7 +34385,7 @@ entry( index = 1524, label = "Cs-(Cds-O2d)(Cds-Cd)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -34397,7 +34397,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34406,7 +34406,7 @@ entry( index = 1525, label = "Cs-(Cds-O2d)(Cds-Cds)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -34418,7 +34418,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34427,7 +34427,7 @@ entry( index = 1526, label = "Cs-(Cds-O2d)(Cds-Cdd)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -34439,7 +34439,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34448,7 +34448,7 @@ entry( index = 1527, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -34461,7 +34461,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34470,7 +34470,7 @@ entry( index = 1528, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -34483,7 +34483,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34492,7 +34492,7 @@ entry( index = 1529, label = "Cs-(Cds-Cd)(Cds-Cd)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -34504,7 +34504,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34513,7 +34513,7 @@ entry( index = 1530, label = "Cs-(Cds-Cds)(Cds-Cds)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -34530,7 +34530,7 @@ S298 = (-34.5,'cal/(mol*K)','+|-',0.13), ), shortDesc = """Cs-CbCbCdCd BOZZELLI =3D Cs/Cs/Cb2/Cd + (Cs/Cs3/Cd - Cs/Cs4)""", - longDesc = + longDesc = """ """, @@ -34539,7 +34539,7 @@ entry( index = 1531, label = "Cs-(Cds-Cdd)(Cds-Cds)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -34551,7 +34551,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34560,7 +34560,7 @@ entry( index = 1532, label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -34573,7 +34573,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34582,7 +34582,7 @@ entry( index = 1533, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -34595,7 +34595,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34604,7 +34604,7 @@ entry( index = 1534, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -34617,7 +34617,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34626,7 +34626,7 @@ entry( index = 1535, label = "Cs-(Cds-Cdd)(Cds-Cdd)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -34638,7 +34638,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34647,7 +34647,7 @@ entry( index = 1536, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -34661,7 +34661,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34670,7 +34670,7 @@ entry( index = 1537, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -34684,7 +34684,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34693,7 +34693,7 @@ entry( index = 1538, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -34707,7 +34707,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34716,7 +34716,7 @@ entry( index = 1539, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -34730,7 +34730,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34739,7 +34739,7 @@ entry( index = 1540, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -34753,7 +34753,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34762,7 +34762,7 @@ entry( index = 1541, label = "Cs-CtCtCtCds", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -34772,7 +34772,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34781,7 +34781,7 @@ entry( index = 1542, label = "Cs-(Cds-O2d)CtCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -34792,7 +34792,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34801,7 +34801,7 @@ entry( index = 1543, label = "Cs-(Cds-Cd)CtCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -34812,7 +34812,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34821,7 +34821,7 @@ entry( index = 1544, label = "Cs-(Cds-Cds)CtCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -34832,7 +34832,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34841,7 +34841,7 @@ entry( index = 1545, label = "Cs-(Cds-Cdd)CtCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -34852,7 +34852,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CtCtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34861,7 +34861,7 @@ entry( index = 1546, label = "Cs-(Cds-Cdd-O2d)CtCtCt", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -34873,7 +34873,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34882,7 +34882,7 @@ entry( index = 1547, label = "Cs-(Cds-Cdd-S2d)CtCtCt", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -34894,7 +34894,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34903,7 +34903,7 @@ entry( index = 1548, label = "Cs-(Cds-Cdd-Cd)CtCtCt", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -34915,7 +34915,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34924,7 +34924,7 @@ entry( index = 1549, label = "Cs-CbCtCtCds", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -34934,7 +34934,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34943,7 +34943,7 @@ entry( index = 1550, label = "Cs-(Cds-O2d)CbCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -34954,7 +34954,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34963,7 +34963,7 @@ entry( index = 1551, label = "Cs-(Cds-Cd)CbCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -34974,7 +34974,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -34983,7 +34983,7 @@ entry( index = 1552, label = "Cs-(Cds-Cds)CbCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -34994,7 +34994,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35003,7 +35003,7 @@ entry( index = 1553, label = "Cs-(Cds-Cdd)CbCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35014,7 +35014,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CbCtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35023,7 +35023,7 @@ entry( index = 1554, label = "Cs-(Cds-Cdd-O2d)CbCtCt", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -35035,7 +35035,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35044,7 +35044,7 @@ entry( index = 1555, label = "Cs-(Cds-Cdd-S2d)CbCtCt", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -35056,7 +35056,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35065,7 +35065,7 @@ entry( index = 1556, label = "Cs-(Cds-Cdd-Cd)CbCtCt", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -35077,7 +35077,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35086,7 +35086,7 @@ entry( index = 1557, label = "Cs-CbCbCtCds", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -35096,7 +35096,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35105,7 +35105,7 @@ entry( index = 1558, label = "Cs-(Cds-O2d)CbCbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -35116,7 +35116,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35125,7 +35125,7 @@ entry( index = 1559, label = "Cs-(Cds-Cd)CbCbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35136,7 +35136,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35145,7 +35145,7 @@ entry( index = 1560, label = "Cs-(Cds-Cds)CbCbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35156,7 +35156,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35165,7 +35165,7 @@ entry( index = 1561, label = "Cs-(Cds-Cdd)CbCbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35176,7 +35176,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CbCbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35185,7 +35185,7 @@ entry( index = 1562, label = "Cs-(Cds-Cdd-O2d)CbCbCt", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -35197,7 +35197,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35206,7 +35206,7 @@ entry( index = 1563, label = "Cs-(Cds-Cdd-S2d)CbCbCt", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -35218,7 +35218,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35227,7 +35227,7 @@ entry( index = 1564, label = "Cs-(Cds-Cdd-Cd)CbCbCt", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -35239,7 +35239,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCbCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35248,7 +35248,7 @@ entry( index = 1565, label = "Cs-CbCbCbCds", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -35258,7 +35258,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35267,7 +35267,7 @@ entry( index = 1566, label = "Cs-(Cds-O2d)CbCbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -35278,7 +35278,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35287,7 +35287,7 @@ entry( index = 1567, label = "Cs-(Cds-Cd)CbCbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35298,7 +35298,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35307,7 +35307,7 @@ entry( index = 1568, label = "Cs-(Cds-Cds)CbCbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35318,7 +35318,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35327,7 +35327,7 @@ entry( index = 1569, label = "Cs-(Cds-Cdd)CbCbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35338,7 +35338,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CbCbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35347,7 +35347,7 @@ entry( index = 1570, label = "Cs-(Cds-Cdd-O2d)CbCbCb", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -35359,7 +35359,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35368,7 +35368,7 @@ entry( index = 1571, label = "Cs-(Cds-Cdd-S2d)CbCbCb", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -35380,7 +35380,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35389,7 +35389,7 @@ entry( index = 1572, label = "Cs-(Cds-Cdd-Cd)CbCbCb", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -35401,7 +35401,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCbCb', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35410,7 +35410,7 @@ entry( index = 1573, label = "Cs-CtCtCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -35420,7 +35420,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35429,7 +35429,7 @@ entry( index = 1574, label = "Cs-CbCtCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -35439,7 +35439,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35448,7 +35448,7 @@ entry( index = 1575, label = "Cs-CbCbCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -35458,7 +35458,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtCt', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35467,7 +35467,7 @@ entry( index = 1576, label = "Cs-CbCbCbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -35477,7 +35477,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35486,7 +35486,7 @@ entry( index = 1577, label = "Cs-CbCbCbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -35496,7 +35496,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35505,7 +35505,7 @@ entry( index = 1578, label = "Cs-C=SCbCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -35516,7 +35516,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35525,7 +35525,7 @@ entry( index = 1579, label = "Cs-C=S(Cds-Cd)(Cds-Cd)(Cds-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {9,D} @@ -35539,7 +35539,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35548,7 +35548,7 @@ entry( index = 1580, label = "Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {9,D} @@ -35562,7 +35562,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35571,7 +35571,7 @@ entry( index = 1581, label = "Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35586,7 +35586,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35595,7 +35595,7 @@ entry( index = 1582, label = "Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35610,7 +35610,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35619,7 +35619,7 @@ entry( index = 1583, label = "Cs-C=S(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {9,D} @@ -35633,7 +35633,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35642,7 +35642,7 @@ entry( index = 1584, label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35659,7 +35659,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35668,7 +35668,7 @@ entry( index = 1585, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35685,7 +35685,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35694,7 +35694,7 @@ entry( index = 1586, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35711,7 +35711,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35720,7 +35720,7 @@ entry( index = 1587, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35737,7 +35737,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35746,7 +35746,7 @@ entry( index = 1588, label = "Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cds)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {9,D} @@ -35760,7 +35760,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35769,7 +35769,7 @@ entry( index = 1589, label = "Cs-C=S(Cds-Cds)(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {9,D} @@ -35783,7 +35783,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35792,7 +35792,7 @@ entry( index = 1590, label = "Cs-C=S(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35808,7 +35808,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35817,7 +35817,7 @@ entry( index = 1591, label = "Cs-C=S(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35833,7 +35833,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35842,7 +35842,7 @@ entry( index = 1592, label = "Cs-C=S(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -35858,7 +35858,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35867,7 +35867,7 @@ entry( index = 1593, label = "Cs-C=S(Cds-Cd)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -35879,7 +35879,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35888,7 +35888,7 @@ entry( index = 1594, label = "Cs-C=S(Cds-Cds)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -35900,7 +35900,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35909,7 +35909,7 @@ entry( index = 1595, label = "Cs-C=S(Cds-Cdd)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -35921,7 +35921,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35930,7 +35930,7 @@ entry( index = 1596, label = "Cs-C=S(Cds-Cdd-S2d)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -35943,7 +35943,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35952,7 +35952,7 @@ entry( index = 1597, label = "Cs-C=S(Cds-Cdd-Cd)CtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -35965,7 +35965,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35974,7 +35974,7 @@ entry( index = 1598, label = "Cs-C=S(Cds-Cd)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -35986,7 +35986,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -35995,7 +35995,7 @@ entry( index = 1599, label = "Cs-C=S(Cds-Cds)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -36007,7 +36007,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36016,7 +36016,7 @@ entry( index = 1600, label = "Cs-C=S(Cds-Cdd)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -36028,7 +36028,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36037,7 +36037,7 @@ entry( index = 1601, label = "Cs-C=S(Cds-Cdd-S2d)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -36050,7 +36050,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36059,7 +36059,7 @@ entry( index = 1602, label = "Cs-C=S(Cds-Cdd-Cd)CtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -36072,7 +36072,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36081,7 +36081,7 @@ entry( index = 1603, label = "Cs-C=SCbCbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -36092,7 +36092,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36101,7 +36101,7 @@ entry( index = 1604, label = "Cs-C=SCbCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -36112,7 +36112,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36121,7 +36121,7 @@ entry( index = 1605, label = "Cs-C=SCbCbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -36132,7 +36132,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36141,7 +36141,7 @@ entry( index = 1606, label = "Cs-C=SCtCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -36152,7 +36152,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36161,7 +36161,7 @@ entry( index = 1607, label = "Cs-C=S(Cds-Cd)(Cds-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -36174,7 +36174,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36183,7 +36183,7 @@ entry( index = 1608, label = "Cs-C=S(Cds-Cdd)(Cds-Cdd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -36196,7 +36196,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36205,7 +36205,7 @@ entry( index = 1609, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -36220,7 +36220,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36229,7 +36229,7 @@ entry( index = 1610, label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -36244,7 +36244,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36253,7 +36253,7 @@ entry( index = 1611, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -36268,7 +36268,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36277,7 +36277,7 @@ entry( index = 1612, label = "Cs-C=S(Cds-Cds)(Cds-Cds)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -36290,7 +36290,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36299,7 +36299,7 @@ entry( index = 1613, label = "Cs-C=S(Cds-Cdd)(Cds-Cds)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -36312,7 +36312,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36321,7 +36321,7 @@ entry( index = 1614, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -36335,7 +36335,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36344,7 +36344,7 @@ entry( index = 1615, label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -36358,7 +36358,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36367,7 +36367,7 @@ entry( index = 1616, label = "Cs-C=SC=SCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -36379,7 +36379,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36388,7 +36388,7 @@ entry( index = 1617, label = "Cs-C=SCsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -36404,7 +36404,7 @@ S298 = (-33.21,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -36413,7 +36413,7 @@ entry( index = 1618, label = "Cs-C=SCtCtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -36424,7 +36424,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36433,7 +36433,7 @@ entry( index = 1619, label = "Cs-C=SC=SC=SCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -36446,7 +36446,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36455,7 +36455,7 @@ entry( index = 1620, label = "Cs-C=SC=SC=SCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -36468,7 +36468,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36477,7 +36477,7 @@ entry( index = 1621, label = "Cs-C=SC=SC=SC=S", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -36491,7 +36491,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36500,7 +36500,7 @@ entry( index = 1622, label = "Cs-C=SCtCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -36511,7 +36511,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36520,7 +36520,7 @@ entry( index = 1623, label = "Cs-C=SC=SC=SCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -36533,7 +36533,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36542,7 +36542,7 @@ entry( index = 1624, label = "Cs-C=SC=SC=S(Cds-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -36556,7 +36556,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36565,7 +36565,7 @@ entry( index = 1625, label = "Cs-C=SC=SC=S(Cds-Cdd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -36579,7 +36579,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36588,7 +36588,7 @@ entry( index = 1626, label = "Cs-C=SC=SC=S(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -36603,7 +36603,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36612,7 +36612,7 @@ entry( index = 1627, label = "Cs-C=SC=SC=S(Cds-Cdd-S2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -36627,7 +36627,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36636,7 +36636,7 @@ entry( index = 1628, label = "Cs-C=SC=SC=S(Cds-Cds)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -36650,7 +36650,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36659,7 +36659,7 @@ entry( index = 1629, label = "Cs-C=S(Cds-Cd)(Cds-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -36672,7 +36672,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36681,7 +36681,7 @@ entry( index = 1630, label = "Cs-C=S(Cds-Cdd)(Cds-Cdd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -36694,7 +36694,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36703,7 +36703,7 @@ entry( index = 1631, label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -36718,7 +36718,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36727,7 +36727,7 @@ entry( index = 1632, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -36742,7 +36742,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36751,7 +36751,7 @@ entry( index = 1633, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -36766,7 +36766,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36775,7 +36775,7 @@ entry( index = 1634, label = "Cs-C=S(Cds-Cds)(Cds-Cds)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -36788,7 +36788,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36797,7 +36797,7 @@ entry( index = 1635, label = "Cs-C=S(Cds-Cdd)(Cds-Cds)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -36810,7 +36810,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36819,7 +36819,7 @@ entry( index = 1636, label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -36833,7 +36833,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36842,7 +36842,7 @@ entry( index = 1637, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -36856,7 +36856,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36865,7 +36865,7 @@ entry( index = 1638, label = "Cs-C=SC=SCtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -36877,7 +36877,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36886,7 +36886,7 @@ entry( index = 1639, label = "Cs-C=SC=SCbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -36898,7 +36898,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36907,7 +36907,7 @@ entry( index = 1640, label = "Cs-C=S(Cds-Cd)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -36919,7 +36919,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36928,7 +36928,7 @@ entry( index = 1641, label = "Cs-C=S(Cds-Cds)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -36940,7 +36940,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36949,7 +36949,7 @@ entry( index = 1642, label = "Cs-C=S(Cds-Cdd)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -36961,7 +36961,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36970,7 +36970,7 @@ entry( index = 1643, label = "Cs-C=S(Cds-Cdd-Cd)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -36983,7 +36983,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -36992,7 +36992,7 @@ entry( index = 1644, label = "Cs-C=S(Cds-Cdd-S2d)CsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -37005,7 +37005,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37014,7 +37014,7 @@ entry( index = 1645, label = "Cs-C=SC=SCbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -37026,7 +37026,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37035,7 +37035,7 @@ entry( index = 1646, label = "Cs-C=S(Cds-Cd)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37047,7 +37047,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37056,7 +37056,7 @@ entry( index = 1647, label = "Cs-C=S(Cds-Cds)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37068,7 +37068,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37077,7 +37077,7 @@ entry( index = 1648, label = "Cs-C=S(Cds-Cdd)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37089,7 +37089,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37098,7 +37098,7 @@ entry( index = 1649, label = "Cs-C=S(Cds-Cdd-S2d)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -37111,7 +37111,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37120,7 +37120,7 @@ entry( index = 1650, label = "Cs-C=S(Cds-Cdd-Cd)CbCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -37133,7 +37133,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37142,7 +37142,7 @@ entry( index = 1651, label = "Cs-C=SC=SCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -37154,7 +37154,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37163,7 +37163,7 @@ entry( index = 1652, label = "Cs-C=S(Cds-Cd)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37175,7 +37175,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37184,7 +37184,7 @@ entry( index = 1653, label = "Cs-C=S(Cds-Cds)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37196,7 +37196,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37205,7 +37205,7 @@ entry( index = 1654, label = "Cs-C=S(Cds-Cdd)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37217,7 +37217,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37226,7 +37226,7 @@ entry( index = 1655, label = "Cs-C=S(Cds-Cdd-S2d)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -37239,7 +37239,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37248,7 +37248,7 @@ entry( index = 1656, label = "Cs-C=S(Cds-Cdd-Cd)CbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -37261,7 +37261,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37270,7 +37270,7 @@ entry( index = 1657, label = "Cs-C=SC=S(Cds-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37283,7 +37283,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37292,7 +37292,7 @@ entry( index = 1658, label = "Cs-C=SC=S(Cds-Cds)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37305,7 +37305,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37314,7 +37314,7 @@ entry( index = 1659, label = "Cs-C=SC=S(Cds-Cdd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37327,7 +37327,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37336,7 +37336,7 @@ entry( index = 1660, label = "Cs-C=SC=S(Cds-Cdd-Cd)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -37350,7 +37350,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37359,7 +37359,7 @@ entry( index = 1661, label = "Cs-C=SC=S(Cds-Cdd-S2d)Ct", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -37373,7 +37373,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37382,7 +37382,7 @@ entry( index = 1662, label = "Cs-C=SC=S(Cds-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37395,7 +37395,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37404,7 +37404,7 @@ entry( index = 1663, label = "Cs-C=SC=S(Cds-Cds)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37417,7 +37417,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37426,7 +37426,7 @@ entry( index = 1664, label = "Cs-C=SC=S(Cds-Cdd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37439,7 +37439,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37448,7 +37448,7 @@ entry( index = 1665, label = "Cs-C=SC=S(Cds-Cdd-S2d)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -37462,7 +37462,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37471,7 +37471,7 @@ entry( index = 1666, label = "Cs-C=SC=S(Cds-Cdd-Cd)Cs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -37485,7 +37485,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37494,7 +37494,7 @@ entry( index = 1667, label = "Cs-C=SC=S(Cds-Cd)(Cds-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -37508,7 +37508,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37517,7 +37517,7 @@ entry( index = 1668, label = "Cs-C=SC=S(Cds-Cdd)(Cds-Cds)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -37531,7 +37531,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37540,7 +37540,7 @@ entry( index = 1669, label = "Cs-C=SC=S(Cds-Cdd-S2d)(Cds-Cds)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -37555,7 +37555,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37564,7 +37564,7 @@ entry( index = 1670, label = "Cs-C=SC=S(Cds-Cdd-Cd)(Cds-Cds)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -37579,7 +37579,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37588,7 +37588,7 @@ entry( index = 1671, label = "Cs-C=SC=S(Cds-Cdd)(Cds-Cdd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -37602,7 +37602,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37611,7 +37611,7 @@ entry( index = 1672, label = "Cs-C=SC=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -37627,7 +37627,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37636,7 +37636,7 @@ entry( index = 1673, label = "Cs-C=SC=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -37652,7 +37652,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37661,7 +37661,7 @@ entry( index = 1674, label = "Cs-C=SC=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -37677,7 +37677,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37686,7 +37686,7 @@ entry( index = 1675, label = "Cs-C=SC=S(Cds-Cds)(Cds-Cds)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -37700,7 +37700,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37709,7 +37709,7 @@ entry( index = 1676, label = "Cs-C=SC=S(Cds-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37722,7 +37722,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37731,7 +37731,7 @@ entry( index = 1677, label = "Cs-C=SC=S(Cds-Cdd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37744,7 +37744,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37753,7 +37753,7 @@ entry( index = 1678, label = "Cs-C=SC=S(Cds-Cdd-S2d)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -37767,7 +37767,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37776,7 +37776,7 @@ entry( index = 1679, label = "Cs-C=SC=S(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -37790,7 +37790,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37799,7 +37799,7 @@ entry( index = 1680, label = "Cs-C=SC=S(Cds-Cds)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37812,7 +37812,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37821,7 +37821,7 @@ entry( index = 1681, label = "Cs-C=SCbCtCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -37832,7 +37832,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37841,7 +37841,7 @@ entry( index = 1682, label = "Cs-C=S(Cds-Cd)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37853,7 +37853,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37862,7 +37862,7 @@ entry( index = 1683, label = "Cs-C=S(Cds-Cds)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37874,7 +37874,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37883,7 +37883,7 @@ entry( index = 1684, label = "Cs-C=S(Cds-Cdd)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -37895,7 +37895,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37904,7 +37904,7 @@ entry( index = 1685, label = "Cs-C=S(Cds-Cdd-S2d)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -37917,7 +37917,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37926,7 +37926,7 @@ entry( index = 1686, label = "Cs-C=S(Cds-Cdd-Cd)CbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -37939,7 +37939,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37948,7 +37948,7 @@ entry( index = 1687, label = "Cs-C=S(Cds-Cd)(Cds-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -37961,7 +37961,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37970,7 +37970,7 @@ entry( index = 1688, label = "Cs-C=S(Cds-Cdd)(Cds-Cdd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -37983,7 +37983,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -37992,7 +37992,7 @@ entry( index = 1689, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -38007,7 +38007,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38016,7 +38016,7 @@ entry( index = 1690, label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -38031,7 +38031,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38040,7 +38040,7 @@ entry( index = 1691, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -38055,7 +38055,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38064,7 +38064,7 @@ entry( index = 1692, label = "Cs-C=S(Cds-Cds)(Cds-Cds)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -38077,7 +38077,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38086,7 +38086,7 @@ entry( index = 1693, label = "Cs-C=S(Cds-Cdd)(Cds-Cds)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -38099,7 +38099,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38108,7 +38108,7 @@ entry( index = 1694, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -38122,7 +38122,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38131,7 +38131,7 @@ entry( index = 1695, label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Cb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -38145,7 +38145,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38154,7 +38154,7 @@ entry( index = 1696, label = "Cs-C=SCbCbCb", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -38165,7 +38165,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38174,7 +38174,7 @@ entry( index = 1697, label = "Cs-C=SC=SCbCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -38186,7 +38186,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38195,7 +38195,7 @@ entry( index = 1698, label = "Cs-CCCOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -38205,7 +38205,7 @@ """, thermo = 'Cs-CsCsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38214,7 +38214,7 @@ entry( index = 1699, label = "Cs-CsCsCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -38229,7 +38229,7 @@ S298 = (-144.38,'J/(mol*K)','+|-',4.44), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -38240,7 +38240,7 @@ entry( index = 1700, label = "Cs-CdsCsCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -38250,7 +38250,7 @@ """, thermo = 'Cs-(Cds-Cds)CsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38259,7 +38259,7 @@ entry( index = 1701, label = "Cs-(Cds-O2d)CsCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -38275,7 +38275,7 @@ S298 = (-148.7,'J/(mol*K)','+|-',6.02), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -38286,7 +38286,7 @@ entry( index = 1702, label = "Cs-(Cds-Cd)CsCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -38302,7 +38302,7 @@ S298 = (-153.23,'J/(mol*K)','+|-',4.44), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -38313,7 +38313,7 @@ entry( index = 1703, label = "Cs-(Cds-Cds)CsCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -38329,7 +38329,7 @@ S298 = (-32.56,'cal/(mol*K)','+|-',0.2), ), shortDesc = """Cs-OCdCsCs BOZZELLI C/C3/O - (C/C3/H - C/Cb/C2/H), Hf-1 !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -38338,7 +38338,7 @@ entry( index = 1704, label = "Cs-(Cds-Cdd)CsCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -38349,7 +38349,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38358,7 +38358,7 @@ entry( index = 1705, label = "Cs-(Cds-Cdd-O2d)CsCsOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -38375,7 +38375,7 @@ S298 = (-36.5,'cal/(mol*K)','+|-',0.2), ), shortDesc = """{C/CCO/O/C2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", - longDesc = + longDesc = """ """, @@ -38384,7 +38384,7 @@ entry( index = 1706, label = "Cs-(Cds-Cdd-Cd)CsCsOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -38396,7 +38396,7 @@ """, thermo = 'Cs-(Cds-Cds)CsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38405,7 +38405,7 @@ entry( index = 1707, label = "Cs-OsCtCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} @@ -38415,7 +38415,7 @@ """, thermo = 'Cs-(Cds-Cds)CsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38424,7 +38424,7 @@ entry( index = 1708, label = "Cs-CbCsCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -38439,7 +38439,7 @@ S298 = (-32.56,'cal/(mol*K)','+|-',0.2), ), shortDesc = """Cs-OCbCsCs BOZZELLI C/C3/O - (C/C3/H - C/Cb/C2/H), Hf-1 !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -38448,7 +38448,7 @@ entry( index = 1709, label = "Cs-CdsCdsCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -38458,7 +38458,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38467,7 +38467,7 @@ entry( index = 1710, label = "Cs-(Cds-O2d)(Cds-O2d)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -38479,7 +38479,7 @@ """, thermo = 'Cs-CsCsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38488,7 +38488,7 @@ entry( index = 1711, label = "Cs-(Cds-O2d)(Cds-Cd)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -38505,7 +38505,7 @@ S298 = (-158.3,'J/(mol*K)','+|-',5.02), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -38516,7 +38516,7 @@ entry( index = 1712, label = "Cs-(Cds-O2d)(Cds-Cds)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -38528,7 +38528,7 @@ """, thermo = 'Cs-(Cds-O2d)CsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38537,7 +38537,7 @@ entry( index = 1713, label = "Cs-(Cds-O2d)(Cds-Cdd)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -38549,7 +38549,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38558,7 +38558,7 @@ entry( index = 1714, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -38571,7 +38571,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38580,7 +38580,7 @@ entry( index = 1715, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -38593,7 +38593,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38602,7 +38602,7 @@ entry( index = 1716, label = "Cs-(Cds-Cd)(Cds-Cd)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -38614,7 +38614,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38623,7 +38623,7 @@ entry( index = 1717, label = "Cs-(Cds-Cds)(Cds-Cds)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -38640,7 +38640,7 @@ S298 = (-34.34,'cal/(mol*K)','+|-',0.2), ), shortDesc = """Cs-OCdCdCs Hf jwb 697 S,Cp from C/Cd2/C2""", - longDesc = + longDesc = """ """, @@ -38649,7 +38649,7 @@ entry( index = 1718, label = "Cs-(Cds-Cdd)(Cds-Cds)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -38661,7 +38661,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38670,7 +38670,7 @@ entry( index = 1719, label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -38683,7 +38683,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38692,7 +38692,7 @@ entry( index = 1720, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -38705,7 +38705,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38714,7 +38714,7 @@ entry( index = 1721, label = "Cs-(Cds-Cdd)(Cds-Cdd)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -38726,7 +38726,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38735,7 +38735,7 @@ entry( index = 1722, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -38749,7 +38749,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38758,7 +38758,7 @@ entry( index = 1723, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -38772,7 +38772,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38781,7 +38781,7 @@ entry( index = 1724, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -38795,7 +38795,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38804,7 +38804,7 @@ entry( index = 1725, label = "Cs-CtCdsCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -38814,7 +38814,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38823,7 +38823,7 @@ entry( index = 1726, label = "Cs-(Cds-O2d)CtCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -38834,7 +38834,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38843,7 +38843,7 @@ entry( index = 1727, label = "Cs-(Cds-Cd)CtCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -38854,7 +38854,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38863,7 +38863,7 @@ entry( index = 1728, label = "Cs-(Cds-Cds)CtCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -38874,7 +38874,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38883,7 +38883,7 @@ entry( index = 1729, label = "Cs-(Cds-Cdd)CtCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -38894,7 +38894,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CtCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38903,7 +38903,7 @@ entry( index = 1730, label = "Cs-(Cds-Cdd-O2d)CtCsOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -38915,7 +38915,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38924,7 +38924,7 @@ entry( index = 1731, label = "Cs-(Cds-Cdd-Cd)CtCsOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -38936,7 +38936,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38945,7 +38945,7 @@ entry( index = 1732, label = "Cs-CbCdsCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -38955,7 +38955,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38964,7 +38964,7 @@ entry( index = 1733, label = "Cs-(Cds-O2d)CbCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -38975,7 +38975,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -38984,7 +38984,7 @@ entry( index = 1734, label = "Cs-(Cds-Cd)CbCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -38995,7 +38995,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39004,7 +39004,7 @@ entry( index = 1735, label = "Cs-(Cds-Cds)CbCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -39015,7 +39015,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39024,7 +39024,7 @@ entry( index = 1736, label = "Cs-(Cds-Cdd)CbCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -39035,7 +39035,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CbCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39044,7 +39044,7 @@ entry( index = 1737, label = "Cs-(Cds-Cdd-O2d)CbCsOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -39056,7 +39056,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39065,7 +39065,7 @@ entry( index = 1738, label = "Cs-(Cds-Cdd-Cd)CbCsOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -39077,7 +39077,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39086,7 +39086,7 @@ entry( index = 1739, label = "Cs-CtCtCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -39096,7 +39096,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39105,7 +39105,7 @@ entry( index = 1740, label = "Cs-CbCtCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -39115,7 +39115,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39124,7 +39124,7 @@ entry( index = 1741, label = "Cs-CbCbCsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -39134,7 +39134,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39143,7 +39143,7 @@ entry( index = 1742, label = "Cs-CdsCdsCdsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -39153,7 +39153,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39162,7 +39162,7 @@ entry( index = 1743, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -39175,7 +39175,7 @@ """, thermo = 'Cs-CsCsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39184,7 +39184,7 @@ entry( index = 1744, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -39197,7 +39197,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39206,7 +39206,7 @@ entry( index = 1745, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -39219,7 +39219,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39228,7 +39228,7 @@ entry( index = 1746, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -39241,7 +39241,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39250,7 +39250,7 @@ entry( index = 1747, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -39264,7 +39264,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39273,7 +39273,7 @@ entry( index = 1748, label = "Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -39287,7 +39287,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39296,7 +39296,7 @@ entry( index = 1749, label = "Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -39314,7 +39314,7 @@ S298 = (-160.69,'J/(mol*K)','+|-',4.77), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -39325,7 +39325,7 @@ entry( index = 1750, label = "Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -39338,7 +39338,7 @@ """, thermo = 'Cs-(Cds-O2d)CsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39347,7 +39347,7 @@ entry( index = 1751, label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cds)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -39360,7 +39360,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39369,7 +39369,7 @@ entry( index = 1752, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -39383,7 +39383,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39392,7 +39392,7 @@ entry( index = 1753, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -39406,7 +39406,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39415,7 +39415,7 @@ entry( index = 1754, label = "Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} @@ -39428,7 +39428,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39437,7 +39437,7 @@ entry( index = 1755, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -39452,7 +39452,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39461,7 +39461,7 @@ entry( index = 1756, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -39476,7 +39476,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39485,7 +39485,7 @@ entry( index = 1757, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -39500,7 +39500,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39509,7 +39509,7 @@ entry( index = 1758, label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -39522,7 +39522,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39531,7 +39531,7 @@ entry( index = 1759, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -39544,7 +39544,7 @@ """, thermo = 'Cs-CsCsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39553,7 +39553,7 @@ entry( index = 1760, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -39566,7 +39566,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39575,7 +39575,7 @@ entry( index = 1761, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -39589,7 +39589,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsCsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39598,7 +39598,7 @@ entry( index = 1762, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -39612,7 +39612,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39621,7 +39621,7 @@ entry( index = 1763, label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -39634,7 +39634,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39643,7 +39643,7 @@ entry( index = 1764, label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -39658,7 +39658,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39667,7 +39667,7 @@ entry( index = 1765, label = "Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -39682,7 +39682,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39691,7 +39691,7 @@ entry( index = 1766, label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -39706,7 +39706,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39715,7 +39715,7 @@ entry( index = 1767, label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -39728,7 +39728,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39737,7 +39737,7 @@ entry( index = 1768, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -39753,7 +39753,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39762,7 +39762,7 @@ entry( index = 1769, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -39778,7 +39778,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39787,7 +39787,7 @@ entry( index = 1770, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -39803,7 +39803,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39812,7 +39812,7 @@ entry( index = 1771, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -39828,7 +39828,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39837,7 +39837,7 @@ entry( index = 1772, label = "Cs-CtCdsCdsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -39847,7 +39847,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39856,7 +39856,7 @@ entry( index = 1773, label = "Cs-(Cds-O2d)(Cds-O2d)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -39868,7 +39868,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39877,7 +39877,7 @@ entry( index = 1774, label = "Cs-(Cds-O2d)(Cds-Cd)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -39889,7 +39889,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39898,7 +39898,7 @@ entry( index = 1775, label = "Cs-(Cds-O2d)(Cds-Cds)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -39910,7 +39910,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39919,7 +39919,7 @@ entry( index = 1776, label = "Cs-(Cds-O2d)(Cds-Cdd)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -39931,7 +39931,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39940,7 +39940,7 @@ entry( index = 1777, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -39953,7 +39953,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39962,7 +39962,7 @@ entry( index = 1778, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -39975,7 +39975,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -39984,7 +39984,7 @@ entry( index = 1779, label = "Cs-(Cds-Cd)(Cds-Cd)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -39996,7 +39996,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40005,7 +40005,7 @@ entry( index = 1780, label = "Cs-(Cds-Cds)(Cds-Cds)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40017,7 +40017,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40026,7 +40026,7 @@ entry( index = 1781, label = "Cs-(Cds-Cdd)(Cds-Cds)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40038,7 +40038,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40047,7 +40047,7 @@ entry( index = 1782, label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -40060,7 +40060,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40069,7 +40069,7 @@ entry( index = 1783, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -40082,7 +40082,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40091,7 +40091,7 @@ entry( index = 1784, label = "Cs-(Cds-Cdd)(Cds-Cdd)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40103,7 +40103,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40112,7 +40112,7 @@ entry( index = 1785, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -40126,7 +40126,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40135,7 +40135,7 @@ entry( index = 1786, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -40149,7 +40149,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40158,7 +40158,7 @@ entry( index = 1787, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -40172,7 +40172,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40181,7 +40181,7 @@ entry( index = 1788, label = "Cs-CbCdsCdsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -40191,7 +40191,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40200,7 +40200,7 @@ entry( index = 1789, label = "Cs-(Cds-O2d)(Cds-O2d)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -40212,7 +40212,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40221,7 +40221,7 @@ entry( index = 1790, label = "Cs-(Cds-O2d)(Cds-Cd)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -40233,7 +40233,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40242,7 +40242,7 @@ entry( index = 1791, label = "Cs-(Cds-O2d)(Cds-Cds)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -40254,7 +40254,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40263,7 +40263,7 @@ entry( index = 1792, label = "Cs-(Cds-O2d)(Cds-Cdd)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -40275,7 +40275,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)CbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40284,7 +40284,7 @@ entry( index = 1793, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -40297,7 +40297,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40306,7 +40306,7 @@ entry( index = 1794, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -40319,7 +40319,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40328,7 +40328,7 @@ entry( index = 1795, label = "Cs-(Cds-Cd)(Cds-Cd)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40340,7 +40340,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40349,7 +40349,7 @@ entry( index = 1796, label = "Cs-(Cds-Cds)(Cds-Cds)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40361,7 +40361,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40370,7 +40370,7 @@ entry( index = 1797, label = "Cs-(Cds-Cdd)(Cds-Cds)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40382,7 +40382,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)CbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40391,7 +40391,7 @@ entry( index = 1798, label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -40404,7 +40404,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40413,7 +40413,7 @@ entry( index = 1799, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -40426,7 +40426,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40435,7 +40435,7 @@ entry( index = 1800, label = "Cs-(Cds-Cdd)(Cds-Cdd)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40447,7 +40447,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40456,7 +40456,7 @@ entry( index = 1801, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -40470,7 +40470,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40479,7 +40479,7 @@ entry( index = 1802, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -40493,7 +40493,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40502,7 +40502,7 @@ entry( index = 1803, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -40516,7 +40516,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40525,7 +40525,7 @@ entry( index = 1804, label = "Cs-CtCtCdsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -40535,7 +40535,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40544,7 +40544,7 @@ entry( index = 1805, label = "Cs-(Cds-O2d)CtCtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -40555,7 +40555,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40564,7 +40564,7 @@ entry( index = 1806, label = "Cs-(Cds-Cd)CtCtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40575,7 +40575,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40584,7 +40584,7 @@ entry( index = 1807, label = "Cs-(Cds-Cds)CtCtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40595,7 +40595,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40604,7 +40604,7 @@ entry( index = 1808, label = "Cs-(Cds-Cdd)CtCtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40615,7 +40615,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CtCtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40624,7 +40624,7 @@ entry( index = 1809, label = "Cs-(Cds-Cdd-O2d)CtCtOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -40636,7 +40636,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40645,7 +40645,7 @@ entry( index = 1810, label = "Cs-(Cds-Cdd-Cd)CtCtOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -40657,7 +40657,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40666,7 +40666,7 @@ entry( index = 1811, label = "Cs-CbCtCdsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -40676,7 +40676,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40685,7 +40685,7 @@ entry( index = 1812, label = "Cs-(Cds-O2d)CbCtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -40696,7 +40696,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40705,7 +40705,7 @@ entry( index = 1813, label = "Cs-(Cds-Cd)CbCtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40716,7 +40716,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40725,7 +40725,7 @@ entry( index = 1814, label = "Cs-(Cds-Cds)CbCtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40736,7 +40736,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40745,7 +40745,7 @@ entry( index = 1815, label = "Cs-(Cds-Cdd)CbCtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40756,7 +40756,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CbCtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40765,7 +40765,7 @@ entry( index = 1816, label = "Cs-(Cds-Cdd-O2d)CbCtOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -40777,7 +40777,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40786,7 +40786,7 @@ entry( index = 1817, label = "Cs-(Cds-Cdd-Cd)CbCtOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -40798,7 +40798,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40807,7 +40807,7 @@ entry( index = 1818, label = "Cs-CbCbCdsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -40817,7 +40817,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40826,7 +40826,7 @@ entry( index = 1819, label = "Cs-(Cds-O2d)CbCbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -40837,7 +40837,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40846,7 +40846,7 @@ entry( index = 1820, label = "Cs-(Cds-Cd)CbCbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40857,7 +40857,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40866,7 +40866,7 @@ entry( index = 1821, label = "Cs-(Cds-Cds)CbCbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40877,7 +40877,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40886,7 +40886,7 @@ entry( index = 1822, label = "Cs-(Cds-Cdd)CbCbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -40897,7 +40897,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CbCbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40906,7 +40906,7 @@ entry( index = 1823, label = "Cs-(Cds-Cdd-O2d)CbCbOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -40918,7 +40918,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40927,7 +40927,7 @@ entry( index = 1824, label = "Cs-(Cds-Cdd-Cd)CbCbOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -40939,7 +40939,7 @@ """, thermo = 'Cs-(Cds-Cds)CbCbOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40948,7 +40948,7 @@ entry( index = 1825, label = "Cs-CtCtCtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -40958,7 +40958,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40967,7 +40967,7 @@ entry( index = 1826, label = "Cs-CbCtCtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -40977,7 +40977,7 @@ """, thermo = 'Cs-(Cds-Cds)CtCtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -40986,7 +40986,7 @@ entry( index = 1827, label = "Cs-CbCbCtOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -40996,7 +40996,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)CtOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41005,7 +41005,7 @@ entry( index = 1828, label = "Cs-CbCbCbOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -41015,7 +41015,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41024,7 +41024,7 @@ entry( index = 1829, label = "Cs-CCOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -41034,7 +41034,7 @@ """, thermo = 'Cs-CsCsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41043,7 +41043,7 @@ entry( index = 1830, label = "Cs-CsCsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -41058,7 +41058,7 @@ S298 = (-163.77,'J/(mol*K)','+|-',6.74), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -41069,7 +41069,7 @@ entry( index = 1831, label = "Cs-CdsCsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -41079,7 +41079,7 @@ """, thermo = 'Cs-(Cds-Cds)CsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41088,7 +41088,7 @@ entry( index = 1832, label = "Cs-(Cds-O2d)CsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -41099,7 +41099,7 @@ """, thermo = 'Cs-CsCsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41108,7 +41108,7 @@ entry( index = 1833, label = "Cs-(Cds-Cd)CsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -41124,7 +41124,7 @@ S298 = (-170.44,'J/(mol*K)','+|-',6.74), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -41135,7 +41135,7 @@ entry( index = 1834, label = "Cs-(Cds-Cds)CsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -41146,7 +41146,7 @@ """, thermo = 'Cs-CsCsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41155,7 +41155,7 @@ entry( index = 1835, label = "Cs-(Cds-Cdd)CsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -41166,7 +41166,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41175,7 +41175,7 @@ entry( index = 1836, label = "Cs-(Cds-Cdd-O2d)CsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -41187,7 +41187,7 @@ """, thermo = 'Cs-(Cds-Cds)CsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41196,7 +41196,7 @@ entry( index = 1837, label = "Cs-(Cds-Cdd-Cd)CsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -41208,7 +41208,7 @@ """, thermo = 'Cs-(Cds-Cds)CsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41217,7 +41217,7 @@ entry( index = 1838, label = "Cs-CdsCdsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -41227,7 +41227,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41236,7 +41236,7 @@ entry( index = 1839, label = "Cs-(Cds-O2d)(Cds-O2d)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -41248,7 +41248,7 @@ """, thermo = 'Cs-CsCsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41257,7 +41257,7 @@ entry( index = 1840, label = "Cs-(Cds-O2d)(Cds-Cd)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -41269,7 +41269,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41278,7 +41278,7 @@ entry( index = 1841, label = "Cs-(Cds-O2d)(Cds-Cds)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -41290,7 +41290,7 @@ """, thermo = 'Cs-(Cds-O2d)CsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41299,7 +41299,7 @@ entry( index = 1842, label = "Cs-(Cds-O2d)(Cds-Cdd)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -41311,7 +41311,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41320,7 +41320,7 @@ entry( index = 1843, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -41333,7 +41333,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41342,7 +41342,7 @@ entry( index = 1844, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -41355,7 +41355,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41364,7 +41364,7 @@ entry( index = 1845, label = "Cs-(Cds-Cd)(Cds-Cd)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -41381,7 +41381,7 @@ S298 = (-179.76,'J/(mol*K)','+|-',6.74), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -41392,7 +41392,7 @@ entry( index = 1846, label = "Cs-(Cds-Cds)(Cds-Cds)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -41404,7 +41404,7 @@ """, thermo = 'Cs-CsCsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41413,7 +41413,7 @@ entry( index = 1847, label = "Cs-(Cds-Cdd)(Cds-Cds)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -41425,7 +41425,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41434,7 +41434,7 @@ entry( index = 1848, label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -41447,7 +41447,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41456,7 +41456,7 @@ entry( index = 1849, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -41469,7 +41469,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41478,7 +41478,7 @@ entry( index = 1850, label = "Cs-(Cds-Cdd)(Cds-Cdd)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -41490,7 +41490,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41499,7 +41499,7 @@ entry( index = 1851, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -41513,7 +41513,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41522,7 +41522,7 @@ entry( index = 1852, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -41536,7 +41536,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41545,7 +41545,7 @@ entry( index = 1853, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -41559,7 +41559,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41568,7 +41568,7 @@ entry( index = 1854, label = "Cs-CtCsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -41578,7 +41578,7 @@ """, thermo = 'Cs-(Cds-Cds)CsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41587,7 +41587,7 @@ entry( index = 1855, label = "Cs-CtCdsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -41597,7 +41597,7 @@ """, thermo = 'Cs-(Cds-Cds)CtOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41606,7 +41606,7 @@ entry( index = 1856, label = "Cs-(Cds-O2d)CtOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -41617,7 +41617,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41626,7 +41626,7 @@ entry( index = 1857, label = "Cs-(Cds-Cd)CtOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -41637,7 +41637,7 @@ """, thermo = 'Cs-(Cds-Cds)CtOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41646,7 +41646,7 @@ entry( index = 1858, label = "Cs-(Cds-Cds)CtOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -41657,7 +41657,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41666,7 +41666,7 @@ entry( index = 1859, label = "Cs-(Cds-Cdd)CtOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -41677,7 +41677,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CtOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41686,7 +41686,7 @@ entry( index = 1860, label = "Cs-(Cds-Cdd-O2d)CtOsOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -41698,7 +41698,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41707,7 +41707,7 @@ entry( index = 1861, label = "Cs-(Cds-Cdd-Cd)CtOsOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -41719,7 +41719,7 @@ """, thermo = 'Cs-(Cds-Cds)CtOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41728,7 +41728,7 @@ entry( index = 1862, label = "Cs-CtCtOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -41738,7 +41738,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41747,7 +41747,7 @@ entry( index = 1863, label = "Cs-CbCsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -41757,7 +41757,7 @@ """, thermo = 'Cs-(Cds-Cds)CsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41766,7 +41766,7 @@ entry( index = 1864, label = "Cs-CbCdsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -41776,7 +41776,7 @@ """, thermo = 'Cs-(Cds-Cds)CbOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41785,7 +41785,7 @@ entry( index = 1865, label = "Cs-(Cds-O2d)CbOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -41796,7 +41796,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41805,7 +41805,7 @@ entry( index = 1866, label = "Cs-(Cds-Cd)CbOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -41816,7 +41816,7 @@ """, thermo = 'Cs-(Cds-Cds)CbOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41825,7 +41825,7 @@ entry( index = 1867, label = "Cs-(Cds-Cds)CbOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -41836,7 +41836,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41845,7 +41845,7 @@ entry( index = 1868, label = "Cs-(Cds-Cdd)CbOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -41856,7 +41856,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CbOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41865,7 +41865,7 @@ entry( index = 1869, label = "Cs-(Cds-Cdd-O2d)CbOsOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -41877,7 +41877,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41886,7 +41886,7 @@ entry( index = 1870, label = "Cs-(Cds-Cdd-Cd)CbOsOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -41898,7 +41898,7 @@ """, thermo = 'Cs-(Cds-Cds)CbOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41907,7 +41907,7 @@ entry( index = 1871, label = "Cs-CbCtOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -41917,7 +41917,7 @@ """, thermo = 'Cs-(Cds-Cds)CtOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41926,7 +41926,7 @@ entry( index = 1872, label = "Cs-CbCbOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -41936,7 +41936,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41945,7 +41945,7 @@ entry( index = 1873, label = "Cs-COsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -41955,7 +41955,7 @@ """, thermo = 'Cs-CsOsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -41964,7 +41964,7 @@ entry( index = 1874, label = "Cs-CsOsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -41979,7 +41979,7 @@ S298 = (-33.56,'cal/(mol*K)','+|-',0.2), ), shortDesc = """Cs-OOOCs BOZZELLI est !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -41988,7 +41988,7 @@ entry( index = 1875, label = "Cs-CdsOsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -41998,7 +41998,7 @@ """, thermo = 'Cs-(Cds-Cds)OsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42007,7 +42007,7 @@ entry( index = 1876, label = "Cs-(Cds-O2d)OsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -42018,7 +42018,7 @@ """, thermo = 'Cs-CsOsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42027,7 +42027,7 @@ entry( index = 1877, label = "Cs-(Cds-Cd)OsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -42038,7 +42038,7 @@ """, thermo = 'Cs-(Cds-Cds)OsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42047,7 +42047,7 @@ entry( index = 1878, label = "Cs-(Cds-Cds)OsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -42058,7 +42058,7 @@ """, thermo = 'Cs-CsOsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42067,7 +42067,7 @@ entry( index = 1879, label = "Cs-(Cds-Cdd)OsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -42078,7 +42078,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)OsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42087,7 +42087,7 @@ entry( index = 1880, label = "Cs-(Cds-Cdd-O2d)OsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -42099,7 +42099,7 @@ """, thermo = 'Cs-(Cds-Cds)OsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42108,7 +42108,7 @@ entry( index = 1881, label = "Cs-(Cds-Cdd-Cd)OsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -42120,7 +42120,7 @@ """, thermo = 'Cs-(Cds-Cds)OsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42129,7 +42129,7 @@ entry( index = 1882, label = "Cs-CtOsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -42139,7 +42139,7 @@ """, thermo = 'Cs-(Cds-Cds)OsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42148,7 +42148,7 @@ entry( index = 1883, label = "Cs-CbOsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -42158,7 +42158,7 @@ """, thermo = 'Cs-(Cds-Cds)OsOsOs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42167,7 +42167,7 @@ entry( index = 1884, label = "Cs-OsOsOsOs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} @@ -42182,7 +42182,7 @@ S298 = (-35.56,'cal/(mol*K)','+|-',0.2), ), shortDesc = """Cs-OOOO BOZZELLI est !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -42191,7 +42191,7 @@ entry( index = 1885, label = "Cs-COsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -42201,7 +42201,7 @@ """, thermo = 'Cs-CsOsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42210,7 +42210,7 @@ entry( index = 1886, label = "Cs-CsOsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -42225,7 +42225,7 @@ S298 = (-12.07,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cs-OOCsH BENSON Hf, BOZZELLI C/C3/H - C/C2/O/H !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -42234,7 +42234,7 @@ entry( index = 1887, label = "Cs-CdsOsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -42244,7 +42244,7 @@ """, thermo = 'Cs-(Cds-Cds)OsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42253,7 +42253,7 @@ entry( index = 1888, label = "Cs-(Cds-O2d)OsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -42264,7 +42264,7 @@ """, thermo = 'Cs-CsOsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42273,7 +42273,7 @@ entry( index = 1889, label = "Cs-(Cds-Cd)OsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -42284,7 +42284,7 @@ """, thermo = 'Cs-(Cds-Cds)OsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42293,7 +42293,7 @@ entry( index = 1890, label = "Cs-(Cds-Cds)OsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -42304,7 +42304,7 @@ """, thermo = 'Cs-CsOsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42313,7 +42313,7 @@ entry( index = 1891, label = "Cs-(Cds-Cdd)OsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -42324,7 +42324,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)OsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42333,7 +42333,7 @@ entry( index = 1892, label = "Cs-(Cds-Cdd-O2d)OsOsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -42345,7 +42345,7 @@ """, thermo = 'Cs-(Cds-Cds)OsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42354,7 +42354,7 @@ entry( index = 1893, label = "Cs-(Cds-Cdd-Cd)OsOsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -42366,7 +42366,7 @@ """, thermo = 'Cs-(Cds-Cds)OsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42375,7 +42375,7 @@ entry( index = 1894, label = "Cs-CtOsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -42385,7 +42385,7 @@ """, thermo = 'Cs-(Cds-Cds)OsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42394,7 +42394,7 @@ entry( index = 1895, label = "Cs-CbOsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -42404,7 +42404,7 @@ """, thermo = 'Cs-(Cds-Cds)OsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42413,7 +42413,7 @@ entry( index = 1896, label = "Cs-COsSH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -42423,7 +42423,7 @@ """, thermo = 'Cs-CsOsSH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42432,7 +42432,7 @@ entry( index = 1897, label = "Cs-CsOsSH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -42442,7 +42442,7 @@ """, thermo = 'Cs-CsOsS2H', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -42451,7 +42451,7 @@ entry( index = 1898, label = "Cs-CsOsS2H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -42466,7 +42466,7 @@ S298 = (-13.3,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -42475,7 +42475,7 @@ entry( index = 1899, label = "Cs-CsOsS4H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -42490,7 +42490,7 @@ S298 = (-20.4,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -42499,7 +42499,7 @@ entry( index = 1900, label = "Cs-CdsOsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} @@ -42514,7 +42514,7 @@ S298 = (-11.83,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -42523,7 +42523,7 @@ entry( index = 1901, label = "Cs-CtOsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -42533,7 +42533,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42542,7 +42542,7 @@ entry( index = 1902, label = "Cs-CbOsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -42557,7 +42557,7 @@ S298 = (-13.38,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -42566,7 +42566,7 @@ entry( index = 1903, label = "Cs-CCOsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -42576,7 +42576,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42585,7 +42585,7 @@ entry( index = 1904, label = "Cs-CsCsOsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -42600,7 +42600,7 @@ S298 = (-38.36,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -42609,7 +42609,7 @@ entry( index = 1905, label = "Cs-COsOsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -42619,7 +42619,7 @@ """, thermo = 'Cs-CsOsOsSs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42628,7 +42628,7 @@ entry( index = 1906, label = "Cs-CsOsOsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -42643,7 +42643,7 @@ S298 = (-33.54,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -42652,7 +42652,7 @@ entry( index = 1907, label = "Cs-CCOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -42662,7 +42662,7 @@ """, thermo = 'Cs-CsCsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42671,7 +42671,7 @@ entry( index = 1908, label = "Cs-CsCsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -42686,7 +42686,7 @@ S298 = (-52.05,'J/(mol*K)','+|-',3.88), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -42697,7 +42697,7 @@ entry( index = 1909, label = "Cs-CdsCsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -42707,7 +42707,7 @@ """, thermo = 'Cs-(Cds-Cds)CsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42716,7 +42716,7 @@ entry( index = 1910, label = "Cs-(Cds-O2d)CsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -42732,7 +42732,7 @@ S298 = (-11.1,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cs-OCOCsH BOZZELLI""", - longDesc = + longDesc = """ """, @@ -42741,7 +42741,7 @@ entry( index = 1911, label = "Cs-(Cds-Cd)CsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -42757,7 +42757,7 @@ S298 = (-61.06,'J/(mol*K)','+|-',4.36), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -42768,7 +42768,7 @@ entry( index = 1912, label = "Cs-(Cds-Cds)CsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -42784,7 +42784,7 @@ S298 = (-11.1,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cs-OCdCsH BOZZELLI""", - longDesc = + longDesc = """ """, @@ -42793,7 +42793,7 @@ entry( index = 1913, label = "Cs-(Cds-Cdd)CsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -42804,7 +42804,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42813,7 +42813,7 @@ entry( index = 1914, label = "Cs-(Cds-Cdd-O2d)CsOsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -42830,7 +42830,7 @@ S298 = (-13.04,'cal/(mol*K)','+|-',0.12), ), shortDesc = """{C/CCO/O/C/H} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", - longDesc = + longDesc = """ """, @@ -42839,7 +42839,7 @@ entry( index = 1915, label = "Cs-(Cds-Cdd-Cd)CsOsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -42851,7 +42851,7 @@ """, thermo = 'Cs-(Cds-Cds)CsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42860,7 +42860,7 @@ entry( index = 1916, label = "Cs-CdsCdsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -42870,7 +42870,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42879,7 +42879,7 @@ entry( index = 1917, label = "Cs-(Cds-O2d)(Cds-O2d)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -42891,7 +42891,7 @@ """, thermo = 'Cs-CsCsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42900,7 +42900,7 @@ entry( index = 1918, label = "Cs-(Cds-O2d)(Cds-Cd)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -42912,7 +42912,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42921,7 +42921,7 @@ entry( index = 1919, label = "Cs-(Cds-O2d)(Cds-Cds)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -42933,7 +42933,7 @@ """, thermo = 'Cs-(Cds-O2d)CsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42942,7 +42942,7 @@ entry( index = 1920, label = "Cs-(Cds-O2d)(Cds-Cdd)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} @@ -42954,7 +42954,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cdd-Cd)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42963,7 +42963,7 @@ entry( index = 1921, label = "Cs-(Cds-O2d)(Cds-Cdd-O2d)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -42976,7 +42976,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -42985,7 +42985,7 @@ entry( index = 1922, label = "Cs-(Cds-O2d)(Cds-Cdd-Cd)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -42998,7 +42998,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43007,7 +43007,7 @@ entry( index = 1923, label = "Cs-(Cds-Cd)(Cds-Cd)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43024,7 +43024,7 @@ S298 = (-64.14,'J/(mol*K)','+|-',4.24), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -43035,7 +43035,7 @@ entry( index = 1924, label = "Cs-(Cds-Cds)(Cds-Cds)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43052,7 +43052,7 @@ S298 = (-10.42,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cs-OCdCdH BOZZELLI""", - longDesc = + longDesc = """ """, @@ -43061,7 +43061,7 @@ entry( index = 1925, label = "Cs-(Cds-Cdd)(Cds-Cds)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43073,7 +43073,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43082,7 +43082,7 @@ entry( index = 1926, label = "Cs-(Cds-Cdd-O2d)(Cds-Cds)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -43095,7 +43095,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)CsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43104,7 +43104,7 @@ entry( index = 1927, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -43117,7 +43117,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43126,7 +43126,7 @@ entry( index = 1928, label = "Cs-(Cds-Cdd)(Cds-Cdd)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43138,7 +43138,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43147,7 +43147,7 @@ entry( index = 1929, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -43161,7 +43161,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43170,7 +43170,7 @@ entry( index = 1930, label = "Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -43184,7 +43184,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43193,7 +43193,7 @@ entry( index = 1931, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -43207,7 +43207,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43216,7 +43216,7 @@ entry( index = 1932, label = "Cs-CtCsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -43226,7 +43226,7 @@ """, thermo = 'Cs-(Cds-Cds)CsOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43235,7 +43235,7 @@ entry( index = 1933, label = "Cs-CtCdsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -43245,7 +43245,7 @@ """, thermo = 'Cs-(Cds-Cds)CtOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43254,7 +43254,7 @@ entry( index = 1934, label = "Cs-(Cds-O2d)CtOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -43265,7 +43265,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43274,7 +43274,7 @@ entry( index = 1935, label = "Cs-(Cds-Cd)CtOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43285,7 +43285,7 @@ """, thermo = 'Cs-(Cds-Cds)CtOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43294,7 +43294,7 @@ entry( index = 1936, label = "Cs-(Cds-Cds)CtOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43305,7 +43305,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43314,7 +43314,7 @@ entry( index = 1937, label = "Cs-(Cds-Cdd)CtOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43325,7 +43325,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CtOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43334,7 +43334,7 @@ entry( index = 1938, label = "Cs-(Cds-Cdd-O2d)CtOsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -43346,7 +43346,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43355,7 +43355,7 @@ entry( index = 1939, label = "Cs-(Cds-Cdd-Cd)CtOsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -43367,7 +43367,7 @@ """, thermo = 'Cs-(Cds-Cds)CtOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43376,7 +43376,7 @@ entry( index = 1940, label = "Cs-CtCtOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -43386,7 +43386,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43395,7 +43395,7 @@ entry( index = 1941, label = "Cs-CbCsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -43410,7 +43410,7 @@ S298 = (-11.1,'cal/(mol*K)','+|-',0.12), ), shortDesc = """Cs-OCbCsH BOZZELLI =3D C/Cd/C/H/O Jul 91""", - longDesc = + longDesc = """ """, @@ -43419,7 +43419,7 @@ entry( index = 1942, label = "Cs-CbCdsOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -43429,7 +43429,7 @@ """, thermo = 'Cs-(Cds-Cds)CbOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43438,7 +43438,7 @@ entry( index = 1943, label = "Cs-(Cds-O2d)CbOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -43449,7 +43449,7 @@ """, thermo = 'Cs-(Cds-O2d)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43458,7 +43458,7 @@ entry( index = 1944, label = "Cs-(Cds-Cd)CbOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43469,7 +43469,7 @@ """, thermo = 'Cs-(Cds-Cds)CbOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43478,7 +43478,7 @@ entry( index = 1945, label = "Cs-(Cds-Cds)CbOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43489,7 +43489,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43498,7 +43498,7 @@ entry( index = 1946, label = "Cs-(Cds-Cdd)CbOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43509,7 +43509,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)CbOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43518,7 +43518,7 @@ entry( index = 1947, label = "Cs-(Cds-Cdd-O2d)CbOsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -43530,7 +43530,7 @@ """, thermo = 'Cs-(Cds-Cdd-O2d)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43539,7 +43539,7 @@ entry( index = 1948, label = "Cs-(Cds-Cdd-Cd)CbOsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -43551,7 +43551,7 @@ """, thermo = 'Cs-(Cds-Cds)CbOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43560,7 +43560,7 @@ entry( index = 1949, label = "Cs-CbCtOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -43570,7 +43570,7 @@ """, thermo = 'Cs-(Cds-Cds)CtOsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43579,7 +43579,7 @@ entry( index = 1950, label = "Cs-CbCbOsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -43589,7 +43589,7 @@ """, thermo = 'Cs-(Cds-Cds)(Cds-Cds)OsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43598,7 +43598,7 @@ entry( index = 1951, label = "Cs-COsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -43608,7 +43608,7 @@ """, thermo = 'Cs-CsOsHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43617,7 +43617,7 @@ entry( index = 1952, label = "Cs-CsOsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -43632,7 +43632,7 @@ S298 = (37.65,'J/(mol*K)','+|-',1.67), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -43643,7 +43643,7 @@ entry( index = 1953, label = "Cs-CdsOsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -43653,7 +43653,7 @@ """, thermo = 'Cs-(Cds-Cds)OsHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43662,7 +43662,7 @@ entry( index = 1954, label = "Cs-(Cds-O2d)OsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -43678,7 +43678,7 @@ S298 = (31.54,'J/(mol*K)','+|-',5.06), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -43689,7 +43689,7 @@ entry( index = 1955, label = "Cs-(Cds-Cd)OsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43705,7 +43705,7 @@ S298 = (34.59,'J/(mol*K)','+|-',3.95), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -43716,7 +43716,7 @@ entry( index = 1956, label = "Cs-(Cds-Cds)OsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43732,7 +43732,7 @@ S298 = (9.8,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cs-OCdHH BOZZELLI Hf PEDLEY c*ccoh C/C/Cd/H2""", - longDesc = + longDesc = """ """, @@ -43741,7 +43741,7 @@ entry( index = 1957, label = "Cs-(Cds-Cdd)OsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43752,7 +43752,7 @@ """, thermo = 'Cs-(Cds-Cdd-Cd)OsHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43761,7 +43761,7 @@ entry( index = 1958, label = "Cs-(Cds-Cdd-O2d)OsHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -43778,7 +43778,7 @@ S298 = (8.43,'cal/(mol*K)','+|-',0.1), ), shortDesc = """{C/CCO/O/H2} RAMAN & GREEN JPCA 2002, 106, 7937-7949""", - longDesc = + longDesc = """ """, @@ -43787,7 +43787,7 @@ entry( index = 1959, label = "Cs-(Cds-Cdd-Cd)OsHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -43799,7 +43799,7 @@ """, thermo = 'Cs-(Cds-Cds)OsHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43808,7 +43808,7 @@ entry( index = 1960, label = "Cs-CtOsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -43823,7 +43823,7 @@ S298 = (9.8,'cal/(mol*K)','+|-',0.1), ), shortDesc = """Cs-OCtHH BOZZELLI assigned C/Cd/H2/O""", - longDesc = + longDesc = """ """, @@ -43832,7 +43832,7 @@ entry( index = 1961, label = "Cs-CbOsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -43842,7 +43842,7 @@ """, thermo = 'Cs-(Cds-Cds)OsHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43851,7 +43851,7 @@ entry( index = 1962, label = "Cs-CCCS", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -43861,7 +43861,7 @@ """, thermo = 'Cs-CsCsCsS', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43870,7 +43870,7 @@ entry( index = 1963, label = "Cs-CsCsCsS", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -43880,7 +43880,7 @@ """, thermo = 'Cs-CsCsCsS2', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -43889,7 +43889,7 @@ entry( index = 1964, label = "Cs-CsCsCsS2", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -43904,7 +43904,7 @@ S298 = (-31.6,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -43913,7 +43913,7 @@ entry( index = 1965, label = "Cs-CsCsCsS4", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -43928,7 +43928,7 @@ S298 = (-29.47,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -43937,7 +43937,7 @@ entry( index = 1966, label = "Cs-CdsCsCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} @@ -43947,7 +43947,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43956,7 +43956,7 @@ entry( index = 1967, label = "Cs-(Cds-Cd)CsCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43967,7 +43967,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43976,7 +43976,7 @@ entry( index = 1968, label = "Cs-(Cds-Cds)CsCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -43987,7 +43987,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -43996,7 +43996,7 @@ entry( index = 1969, label = "Cs-(Cds-Cdd)CsCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44007,7 +44007,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44016,7 +44016,7 @@ entry( index = 1970, label = "Cs-(Cds-Cdd-S2d)CsCsSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -44028,7 +44028,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44037,7 +44037,7 @@ entry( index = 1971, label = "Cs-(Cds-Cdd-Cd)CsCsSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -44049,7 +44049,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44058,7 +44058,7 @@ entry( index = 1972, label = "Cs-SsCtCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 S2s u0 {1,S} @@ -44068,7 +44068,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44077,7 +44077,7 @@ entry( index = 1973, label = "Cs-CbCsCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -44087,7 +44087,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44096,7 +44096,7 @@ entry( index = 1974, label = "Cs-CdsCdsCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} @@ -44106,7 +44106,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44115,7 +44115,7 @@ entry( index = 1975, label = "Cs-(Cds-Cd)(Cds-Cd)CsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44127,7 +44127,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44136,7 +44136,7 @@ entry( index = 1976, label = "Cs-(Cds-Cds)(Cds-Cds)CsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44148,7 +44148,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44157,7 +44157,7 @@ entry( index = 1977, label = "Cs-(Cds-Cdd)(Cds-Cds)CsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44169,7 +44169,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44178,7 +44178,7 @@ entry( index = 1978, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -44191,7 +44191,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44200,7 +44200,7 @@ entry( index = 1979, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -44213,7 +44213,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44222,7 +44222,7 @@ entry( index = 1980, label = "Cs-(Cds-Cdd)(Cds-Cdd)CsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44234,7 +44234,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44243,7 +44243,7 @@ entry( index = 1981, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -44257,7 +44257,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44266,7 +44266,7 @@ entry( index = 1982, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -44280,7 +44280,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44289,7 +44289,7 @@ entry( index = 1983, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -44303,7 +44303,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44312,7 +44312,7 @@ entry( index = 1984, label = "Cs-CtCdsCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -44322,7 +44322,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44331,7 +44331,7 @@ entry( index = 1985, label = "Cs-(Cds-Cd)CtCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44342,7 +44342,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44351,7 +44351,7 @@ entry( index = 1986, label = "Cs-(Cds-Cds)CtCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44362,7 +44362,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44371,7 +44371,7 @@ entry( index = 1987, label = "Cs-(Cds-Cdd)CtCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44382,7 +44382,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44391,7 +44391,7 @@ entry( index = 1988, label = "Cs-(Cds-Cdd-S2d)CtCsSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -44403,7 +44403,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44412,7 +44412,7 @@ entry( index = 1989, label = "Cs-(Cds-Cdd-Cd)CtCsSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -44424,7 +44424,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44433,7 +44433,7 @@ entry( index = 1990, label = "Cs-CbCdsCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -44443,7 +44443,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44452,7 +44452,7 @@ entry( index = 1991, label = "Cs-(Cds-Cd)CbCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44463,7 +44463,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44472,7 +44472,7 @@ entry( index = 1992, label = "Cs-(Cds-Cds)CbCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44483,7 +44483,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44492,7 +44492,7 @@ entry( index = 1993, label = "Cs-(Cds-Cdd)CbCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44503,7 +44503,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44512,7 +44512,7 @@ entry( index = 1994, label = "Cs-(Cds-Cdd-S2d)CbCsSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -44524,7 +44524,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44533,7 +44533,7 @@ entry( index = 1995, label = "Cs-(Cds-Cdd-Cd)CbCsSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -44545,7 +44545,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44554,7 +44554,7 @@ entry( index = 1996, label = "Cs-CtCtCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -44564,7 +44564,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44573,7 +44573,7 @@ entry( index = 1997, label = "Cs-CbCtCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -44583,7 +44583,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44592,7 +44592,7 @@ entry( index = 1998, label = "Cs-CbCbCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -44602,7 +44602,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44611,7 +44611,7 @@ entry( index = 1999, label = "Cs-CdsCdsCdsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} @@ -44621,7 +44621,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44630,7 +44630,7 @@ entry( index = 2000, label = "Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44643,7 +44643,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44652,7 +44652,7 @@ entry( index = 2001, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44665,7 +44665,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44674,7 +44674,7 @@ entry( index = 2002, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44687,7 +44687,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44696,7 +44696,7 @@ entry( index = 2003, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -44710,7 +44710,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44719,7 +44719,7 @@ entry( index = 2004, label = "Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -44733,7 +44733,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44742,7 +44742,7 @@ entry( index = 2005, label = "Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44755,7 +44755,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44764,7 +44764,7 @@ entry( index = 2006, label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -44779,7 +44779,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44788,7 +44788,7 @@ entry( index = 2007, label = "Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -44803,7 +44803,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44812,7 +44812,7 @@ entry( index = 2008, label = "Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -44827,7 +44827,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44836,7 +44836,7 @@ entry( index = 2009, label = "Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44849,7 +44849,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44858,7 +44858,7 @@ entry( index = 2010, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -44874,7 +44874,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44883,7 +44883,7 @@ entry( index = 2011, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -44899,7 +44899,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44908,7 +44908,7 @@ entry( index = 2012, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -44924,7 +44924,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44933,7 +44933,7 @@ entry( index = 2013, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {8,S} 2 Cd u0 {1,S} {5,D} @@ -44949,7 +44949,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44958,7 +44958,7 @@ entry( index = 2014, label = "Cs-CtCdsCdsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -44968,7 +44968,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44977,7 +44977,7 @@ entry( index = 2015, label = "Cs-(Cds-Cd)(Cds-Cd)CtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -44989,7 +44989,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -44998,7 +44998,7 @@ entry( index = 2016, label = "Cs-(Cds-Cds)(Cds-Cds)CtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45010,7 +45010,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45019,7 +45019,7 @@ entry( index = 2017, label = "Cs-(Cds-Cdd)(Cds-Cds)CtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45031,7 +45031,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45040,7 +45040,7 @@ entry( index = 2018, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -45053,7 +45053,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45062,7 +45062,7 @@ entry( index = 2019, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -45075,7 +45075,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45084,7 +45084,7 @@ entry( index = 2020, label = "Cs-(Cds-Cdd)(Cds-Cdd)CtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45096,7 +45096,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45105,7 +45105,7 @@ entry( index = 2021, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -45119,7 +45119,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45128,7 +45128,7 @@ entry( index = 2022, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -45142,7 +45142,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45151,7 +45151,7 @@ entry( index = 2023, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -45165,7 +45165,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45174,7 +45174,7 @@ entry( index = 2024, label = "Cs-CbCdsCdsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -45184,7 +45184,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45193,7 +45193,7 @@ entry( index = 2025, label = "Cs-(Cds-Cd)(Cds-Cd)CbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45205,7 +45205,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45214,7 +45214,7 @@ entry( index = 2026, label = "Cs-(Cds-Cds)(Cds-Cds)CbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45226,7 +45226,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45235,7 +45235,7 @@ entry( index = 2027, label = "Cs-(Cds-Cdd)(Cds-Cds)CbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45247,7 +45247,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45256,7 +45256,7 @@ entry( index = 2028, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)CbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -45269,7 +45269,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45278,7 +45278,7 @@ entry( index = 2029, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)CbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -45291,7 +45291,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45300,7 +45300,7 @@ entry( index = 2030, label = "Cs-(Cds-Cdd)(Cds-Cdd)CbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45312,7 +45312,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45321,7 +45321,7 @@ entry( index = 2031, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -45335,7 +45335,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45344,7 +45344,7 @@ entry( index = 2032, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -45358,7 +45358,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45367,7 +45367,7 @@ entry( index = 2033, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -45381,7 +45381,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45390,7 +45390,7 @@ entry( index = 2034, label = "Cs-CtCtCdsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -45400,7 +45400,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45409,7 +45409,7 @@ entry( index = 2035, label = "Cs-(Cds-Cd)CtCtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45420,7 +45420,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45429,7 +45429,7 @@ entry( index = 2036, label = "Cs-(Cds-Cds)CtCtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45440,7 +45440,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45449,7 +45449,7 @@ entry( index = 2037, label = "Cs-(Cds-Cdd)CtCtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45460,7 +45460,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45469,7 +45469,7 @@ entry( index = 2038, label = "Cs-(Cds-Cdd-S2d)CtCtSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -45481,7 +45481,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45490,7 +45490,7 @@ entry( index = 2039, label = "Cs-(Cds-Cdd-Cd)CtCtSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -45502,7 +45502,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45511,7 +45511,7 @@ entry( index = 2040, label = "Cs-CbCtCdsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -45521,7 +45521,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45530,7 +45530,7 @@ entry( index = 2041, label = "Cs-(Cds-Cd)CbCtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45541,7 +45541,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45550,7 +45550,7 @@ entry( index = 2042, label = "Cs-(Cds-Cds)CbCtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45561,7 +45561,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45570,7 +45570,7 @@ entry( index = 2043, label = "Cs-(Cds-Cdd)CbCtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45581,7 +45581,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45590,7 +45590,7 @@ entry( index = 2044, label = "Cs-(Cds-Cdd-S2d)CbCtSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -45602,7 +45602,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45611,7 +45611,7 @@ entry( index = 2045, label = "Cs-(Cds-Cdd-Cd)CbCtSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -45623,7 +45623,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45632,7 +45632,7 @@ entry( index = 2046, label = "Cs-CbCbCdsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -45642,7 +45642,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45651,7 +45651,7 @@ entry( index = 2047, label = "Cs-(Cds-Cd)CbCbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45662,7 +45662,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45671,7 +45671,7 @@ entry( index = 2048, label = "Cs-(Cds-Cds)CbCbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45682,7 +45682,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45691,7 +45691,7 @@ entry( index = 2049, label = "Cs-(Cds-Cdd)CbCbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -45702,7 +45702,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45711,7 +45711,7 @@ entry( index = 2050, label = "Cs-(Cds-Cdd-S2d)CbCbSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -45723,7 +45723,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45732,7 +45732,7 @@ entry( index = 2051, label = "Cs-(Cds-Cdd-Cd)CbCbSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -45744,7 +45744,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45753,7 +45753,7 @@ entry( index = 2052, label = "Cs-CtCtCtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -45763,7 +45763,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45772,7 +45772,7 @@ entry( index = 2053, label = "Cs-CbCtCtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -45782,7 +45782,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45791,7 +45791,7 @@ entry( index = 2054, label = "Cs-CbCbCtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -45801,7 +45801,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45810,7 +45810,7 @@ entry( index = 2055, label = "Cs-CbCbCbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -45820,7 +45820,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45829,7 +45829,7 @@ entry( index = 2056, label = "Cs-C=SCbCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -45840,7 +45840,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45849,7 +45849,7 @@ entry( index = 2057, label = "Cs-C=SCsCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -45860,7 +45860,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45869,7 +45869,7 @@ entry( index = 2058, label = "Cs-C=S(Cds-Cd)(Cds-Cd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -45882,7 +45882,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45891,7 +45891,7 @@ entry( index = 2059, label = "Cs-C=S(Cds-Cdd)(Cds-Cdd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -45904,7 +45904,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45913,7 +45913,7 @@ entry( index = 2060, label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -45928,7 +45928,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45937,7 +45937,7 @@ entry( index = 2061, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -45952,7 +45952,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45961,7 +45961,7 @@ entry( index = 2062, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {7,S} 2 Cd u0 {1,S} {5,D} @@ -45976,7 +45976,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -45985,7 +45985,7 @@ entry( index = 2063, label = "Cs-C=S(Cds-Cdd)(Cds-Cds)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -45998,7 +45998,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46007,7 +46007,7 @@ entry( index = 2064, label = "Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -46021,7 +46021,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46030,7 +46030,7 @@ entry( index = 2065, label = "Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -46044,7 +46044,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46053,7 +46053,7 @@ entry( index = 2066, label = "Cs-C=S(Cds-Cds)(Cds-Cds)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} @@ -46066,7 +46066,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46075,7 +46075,7 @@ entry( index = 2067, label = "Cs-C=S(Cds-Cd)CtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -46087,7 +46087,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46096,7 +46096,7 @@ entry( index = 2068, label = "Cs-C=S(Cds-Cds)CtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -46108,7 +46108,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46117,7 +46117,7 @@ entry( index = 2069, label = "Cs-C=S(Cds-Cdd)CtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -46129,7 +46129,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46138,7 +46138,7 @@ entry( index = 2070, label = "Cs-C=S(Cds-Cdd-S2d)CtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -46151,7 +46151,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46160,7 +46160,7 @@ entry( index = 2071, label = "Cs-C=S(Cds-Cdd-Cd)CtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -46173,7 +46173,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46182,7 +46182,7 @@ entry( index = 2072, label = "Cs-C=SCtCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -46193,7 +46193,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46202,7 +46202,7 @@ entry( index = 2073, label = "Cs-C=SC=SC=SSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -46215,7 +46215,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46224,7 +46224,7 @@ entry( index = 2074, label = "Cs-C=SC=S(Cds-Cd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -46237,7 +46237,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46246,7 +46246,7 @@ entry( index = 2075, label = "Cs-C=SC=S(Cds-Cds)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -46259,7 +46259,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46268,7 +46268,7 @@ entry( index = 2076, label = "Cs-C=SC=S(Cds-Cdd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -46281,7 +46281,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46290,7 +46290,7 @@ entry( index = 2077, label = "Cs-C=SC=S(Cds-Cdd-S2d)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -46304,7 +46304,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46313,7 +46313,7 @@ entry( index = 2078, label = "Cs-C=SC=S(Cds-Cdd-Cd)S2s", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cd u0 {1,S} {5,D} @@ -46327,7 +46327,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46336,7 +46336,7 @@ entry( index = 2079, label = "Cs-C=SCbCbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -46347,7 +46347,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46356,7 +46356,7 @@ entry( index = 2080, label = "Cs-C=SC=SCbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -46368,7 +46368,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46377,7 +46377,7 @@ entry( index = 2081, label = "Cs-C=SC=SCsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -46389,7 +46389,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46398,7 +46398,7 @@ entry( index = 2082, label = "Cs-C=SCtCtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -46409,7 +46409,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46418,7 +46418,7 @@ entry( index = 2083, label = "Cs-C=S(Cds-Cd)CbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -46430,7 +46430,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46439,7 +46439,7 @@ entry( index = 2084, label = "Cs-C=S(Cds-Cdd)CbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -46451,7 +46451,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46460,7 +46460,7 @@ entry( index = 2085, label = "Cs-C=S(Cds-Cdd-Cd)CbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -46473,7 +46473,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46482,7 +46482,7 @@ entry( index = 2086, label = "Cs-C=S(Cds-Cdd-S2d)CbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -46495,7 +46495,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46504,7 +46504,7 @@ entry( index = 2087, label = "Cs-C=S(Cds-Cds)CbSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -46516,7 +46516,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46525,7 +46525,7 @@ entry( index = 2088, label = "Cs-C=SCbCtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -46536,7 +46536,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46545,7 +46545,7 @@ entry( index = 2089, label = "Cs-C=SC=SCtSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -46557,7 +46557,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46566,7 +46566,7 @@ entry( index = 2090, label = "Cs-C=S(Cds-Cd)CsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -46578,7 +46578,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46587,7 +46587,7 @@ entry( index = 2091, label = "Cs-C=S(Cds-Cds)CsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -46599,7 +46599,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46608,7 +46608,7 @@ entry( index = 2092, label = "Cs-C=S(Cds-Cdd)CsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -46620,7 +46620,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46629,7 +46629,7 @@ entry( index = 2093, label = "Cs-C=S(Cds-Cdd-S2d)CsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -46642,7 +46642,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46651,7 +46651,7 @@ entry( index = 2094, label = "Cs-C=S(Cds-Cdd-Cd)CsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -46664,7 +46664,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46673,7 +46673,7 @@ entry( index = 2095, label = "Cs-CCSS", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -46683,7 +46683,7 @@ """, thermo = 'Cs-CsCsSS', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46692,7 +46692,7 @@ entry( index = 2096, label = "Cs-CsCsSS", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -46702,7 +46702,7 @@ """, thermo = 'Cs-CsCsS2S2', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -46711,7 +46711,7 @@ entry( index = 2097, label = "Cs-CsCsS2S2", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -46726,7 +46726,7 @@ S298 = (-26.78,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -46735,7 +46735,7 @@ entry( index = 2098, label = "Cs-CsCsS6S2", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -46750,7 +46750,7 @@ S298 = (-21.75,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -46759,7 +46759,7 @@ entry( index = 2099, label = "Cs-CdsCsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} @@ -46769,7 +46769,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46778,7 +46778,7 @@ entry( index = 2100, label = "Cs-(Cds-Cd)CsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -46789,7 +46789,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46798,7 +46798,7 @@ entry( index = 2101, label = "Cs-(Cds-Cds)CsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -46809,7 +46809,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46818,7 +46818,7 @@ entry( index = 2102, label = "Cs-(Cds-Cdd)CsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -46829,7 +46829,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46838,7 +46838,7 @@ entry( index = 2103, label = "Cs-(Cds-Cdd-S2d)CsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -46850,7 +46850,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46859,7 +46859,7 @@ entry( index = 2104, label = "Cs-(Cds-Cdd-Cd)CsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -46871,7 +46871,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46880,7 +46880,7 @@ entry( index = 2105, label = "Cs-CdsCdsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} @@ -46890,7 +46890,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46899,7 +46899,7 @@ entry( index = 2106, label = "Cs-(Cds-Cd)(Cds-Cd)SsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -46911,7 +46911,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46920,7 +46920,7 @@ entry( index = 2107, label = "Cs-(Cds-Cds)(Cds-Cds)SsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -46932,7 +46932,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46941,7 +46941,7 @@ entry( index = 2108, label = "Cs-(Cds-Cdd)(Cds-Cds)SsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -46953,7 +46953,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46962,7 +46962,7 @@ entry( index = 2109, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)SsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -46975,7 +46975,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -46984,7 +46984,7 @@ entry( index = 2110, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)SsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -46997,7 +46997,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47006,7 +47006,7 @@ entry( index = 2111, label = "Cs-(Cds-Cdd)(Cds-Cdd)SsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -47018,7 +47018,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47027,7 +47027,7 @@ entry( index = 2112, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)SsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -47041,7 +47041,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47050,7 +47050,7 @@ entry( index = 2113, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)SsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -47064,7 +47064,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47073,7 +47073,7 @@ entry( index = 2114, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)SsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -47087,7 +47087,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47096,7 +47096,7 @@ entry( index = 2115, label = "Cs-CtCsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -47106,7 +47106,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47115,7 +47115,7 @@ entry( index = 2116, label = "Cs-CtCdsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -47125,7 +47125,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47134,7 +47134,7 @@ entry( index = 2117, label = "Cs-(Cds-Cd)CtSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -47145,7 +47145,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47154,7 +47154,7 @@ entry( index = 2118, label = "Cs-(Cds-Cds)CtSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -47165,7 +47165,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47174,7 +47174,7 @@ entry( index = 2119, label = "Cs-(Cds-Cdd)CtSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -47185,7 +47185,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47194,7 +47194,7 @@ entry( index = 2120, label = "Cs-(Cds-Cdd-S2d)CtSsSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -47206,7 +47206,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47215,7 +47215,7 @@ entry( index = 2121, label = "Cs-(Cds-Cdd-Cd)CtSsSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -47227,7 +47227,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47236,7 +47236,7 @@ entry( index = 2122, label = "Cs-CtCtSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -47246,7 +47246,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47255,7 +47255,7 @@ entry( index = 2123, label = "Cs-CbCsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -47265,7 +47265,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47274,7 +47274,7 @@ entry( index = 2124, label = "Cs-CbCdsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -47284,7 +47284,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47293,7 +47293,7 @@ entry( index = 2125, label = "Cs-(Cds-Cd)CbSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -47304,7 +47304,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47313,7 +47313,7 @@ entry( index = 2126, label = "Cs-(Cds-Cds)CbSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -47324,7 +47324,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47333,7 +47333,7 @@ entry( index = 2127, label = "Cs-(Cds-Cdd)CbSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -47344,7 +47344,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47353,7 +47353,7 @@ entry( index = 2128, label = "Cs-(Cds-Cdd-S2d)CbSsSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -47365,7 +47365,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47374,7 +47374,7 @@ entry( index = 2129, label = "Cs-(Cds-Cdd-Cd)CbSsSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -47386,7 +47386,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47395,7 +47395,7 @@ entry( index = 2130, label = "Cs-CbCtSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -47405,7 +47405,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47414,7 +47414,7 @@ entry( index = 2131, label = "Cs-CbCbSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -47424,7 +47424,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47433,7 +47433,7 @@ entry( index = 2132, label = "Cs-C=SCsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -47444,7 +47444,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47453,7 +47453,7 @@ entry( index = 2133, label = "Cs-C=S(Cds-Cd)SsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -47465,7 +47465,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47474,7 +47474,7 @@ entry( index = 2134, label = "Cs-C=S(Cds-Cdd)SsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -47486,7 +47486,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47495,7 +47495,7 @@ entry( index = 2135, label = "Cs-C=S(Cds-Cdd-Cd)SsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -47508,7 +47508,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47517,7 +47517,7 @@ entry( index = 2136, label = "Cs-C=S(Cds-Cdd-S2d)SsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -47530,7 +47530,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47539,7 +47539,7 @@ entry( index = 2137, label = "Cs-C=S(Cds-Cds)SsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -47551,7 +47551,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47560,7 +47560,7 @@ entry( index = 2138, label = "Cs-C=SC=SSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -47572,7 +47572,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47581,7 +47581,7 @@ entry( index = 2139, label = "Cs-C=SCbSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -47592,7 +47592,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47601,7 +47601,7 @@ entry( index = 2140, label = "Cs-C=SCtSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -47612,7 +47612,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47621,7 +47621,7 @@ entry( index = 2141, label = "Cs-CSsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -47631,7 +47631,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47640,7 +47640,7 @@ entry( index = 2142, label = "Cs-CsSsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -47655,7 +47655,7 @@ S298 = (-23.39,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -47664,7 +47664,7 @@ entry( index = 2143, label = "Cs-CdsSsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} @@ -47674,7 +47674,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47683,7 +47683,7 @@ entry( index = 2144, label = "Cs-(Cds-Cd)SsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -47694,7 +47694,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47703,7 +47703,7 @@ entry( index = 2145, label = "Cs-(Cds-Cds)SsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -47714,7 +47714,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47723,7 +47723,7 @@ entry( index = 2146, label = "Cs-(Cds-Cdd)SsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -47734,7 +47734,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47743,7 +47743,7 @@ entry( index = 2147, label = "Cs-(Cds-Cdd-S2d)SsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -47755,7 +47755,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47764,7 +47764,7 @@ entry( index = 2148, label = "Cs-(Cds-Cdd-Cd)SsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -47776,7 +47776,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47785,7 +47785,7 @@ entry( index = 2149, label = "Cs-CtSsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -47795,7 +47795,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47804,7 +47804,7 @@ entry( index = 2150, label = "Cs-CbSsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -47814,7 +47814,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47823,7 +47823,7 @@ entry( index = 2151, label = "Cs-C=SSsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -47834,7 +47834,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47843,7 +47843,7 @@ entry( index = 2152, label = "Cs-SsSsSsSs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 S2s u0 {1,S} @@ -47858,7 +47858,7 @@ S298 = (-20.45,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -47867,7 +47867,7 @@ entry( index = 2153, label = "Cs-CSSH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -47877,7 +47877,7 @@ """, thermo = 'Cs-CsSSH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47886,7 +47886,7 @@ entry( index = 2154, label = "Cs-CsSSH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -47896,7 +47896,7 @@ """, thermo = 'Cs-CsS2S2H', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -47905,7 +47905,7 @@ entry( index = 2155, label = "Cs-CsS2S2H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -47920,7 +47920,7 @@ S298 = (-4.77,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -47929,7 +47929,7 @@ entry( index = 2156, label = "Cs-CsS4S2H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -47944,7 +47944,7 @@ S298 = (-14.28,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -47953,7 +47953,7 @@ entry( index = 2157, label = "Cs-CsS6S2H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -47968,7 +47968,7 @@ S298 = (-6.26,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -47977,7 +47977,7 @@ entry( index = 2158, label = "Cs-CdsSsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} @@ -47987,7 +47987,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -47996,7 +47996,7 @@ entry( index = 2159, label = "Cs-(Cds-Cd)SsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48007,7 +48007,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48016,7 +48016,7 @@ entry( index = 2160, label = "Cs-(Cds-Cds)SsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48027,7 +48027,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48036,7 +48036,7 @@ entry( index = 2161, label = "Cs-(Cds-Cdd)SsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48047,7 +48047,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48056,7 +48056,7 @@ entry( index = 2162, label = "Cs-(Cds-Cdd-S2d)SsSsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -48068,7 +48068,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48077,7 +48077,7 @@ entry( index = 2163, label = "Cs-(Cds-Cdd-Cd)SsSsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -48089,7 +48089,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48098,7 +48098,7 @@ entry( index = 2164, label = "Cs-CtSsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -48108,7 +48108,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48117,7 +48117,7 @@ entry( index = 2165, label = "Cs-CbSsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -48127,7 +48127,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48136,7 +48136,7 @@ entry( index = 2166, label = "Cs-C=SSsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -48147,7 +48147,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48156,7 +48156,7 @@ entry( index = 2167, label = "Cs-CCSH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -48166,7 +48166,7 @@ """, thermo = 'Cs-CsCsSH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48175,7 +48175,7 @@ entry( index = 2168, label = "Cs-CsCsSH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -48185,7 +48185,7 @@ """, thermo = 'Cs-CsCsS2H', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -48194,7 +48194,7 @@ entry( index = 2169, label = "Cs-CsCsS2H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -48209,7 +48209,7 @@ S298 = (-7.17,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -48218,7 +48218,7 @@ entry( index = 2170, label = "Cs-CsCsS4H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -48233,7 +48233,7 @@ S298 = (-7.24,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -48242,7 +48242,7 @@ entry( index = 2171, label = "Cs-CsCsS6H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -48257,7 +48257,7 @@ S298 = (-5.67,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -48266,7 +48266,7 @@ entry( index = 2172, label = "Cs-CdsCsSH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -48276,7 +48276,7 @@ """, thermo = 'Cs-(Cds-Cd)CsSsH', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -48285,7 +48285,7 @@ entry( index = 2173, label = "Cs-CdsCsS4H", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [Cd,CO] u0 {1,S} @@ -48300,7 +48300,7 @@ S298 = (-1.82552,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -48309,7 +48309,7 @@ entry( index = 2174, label = "Cs-(Cds-Cd)CsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48320,7 +48320,7 @@ """, thermo = 'Cs-(Cds-Cds)CsSsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48329,7 +48329,7 @@ entry( index = 2175, label = "Cs-(Cds-Cds)CsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48345,7 +48345,7 @@ S298 = (-9.71,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -48354,7 +48354,7 @@ entry( index = 2176, label = "Cs-(Cds-Cdd)CsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48365,7 +48365,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48374,7 +48374,7 @@ entry( index = 2177, label = "Cs-(Cds-Cdd-S2d)CsSsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -48386,7 +48386,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48395,7 +48395,7 @@ entry( index = 2178, label = "Cs-(Cds-Cdd-Cd)CsSsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -48407,7 +48407,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48416,7 +48416,7 @@ entry( index = 2179, label = "Cs-CdsCdsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} @@ -48426,7 +48426,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48435,7 +48435,7 @@ entry( index = 2180, label = "Cs-(Cds-Cd)(Cds-Cd)SsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48447,7 +48447,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48456,7 +48456,7 @@ entry( index = 2181, label = "Cs-(Cds-Cds)(Cds-Cds)SsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48468,7 +48468,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48477,7 +48477,7 @@ entry( index = 2182, label = "Cs-(Cds-Cdd)(Cds-Cds)SsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48489,7 +48489,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48498,7 +48498,7 @@ entry( index = 2183, label = "Cs-(Cds-Cdd-S2d)(Cds-Cds)SsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -48511,7 +48511,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48520,7 +48520,7 @@ entry( index = 2184, label = "Cs-(Cds-Cdd-Cd)(Cds-Cds)SsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -48533,7 +48533,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48542,7 +48542,7 @@ entry( index = 2185, label = "Cs-(Cds-Cdd)(Cds-Cdd)SsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48554,7 +48554,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48563,7 +48563,7 @@ entry( index = 2186, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)SsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -48577,7 +48577,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48586,7 +48586,7 @@ entry( index = 2187, label = "Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)SsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -48600,7 +48600,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48609,7 +48609,7 @@ entry( index = 2188, label = "Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)SsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cd u0 {1,S} {4,D} @@ -48623,7 +48623,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48632,7 +48632,7 @@ entry( index = 2189, label = "Cs-CtCsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -48647,7 +48647,7 @@ S298 = (-6.16,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -48656,7 +48656,7 @@ entry( index = 2190, label = "Cs-CtCdsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -48666,7 +48666,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48675,7 +48675,7 @@ entry( index = 2191, label = "Cs-(Cds-Cd)CtSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48686,7 +48686,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48695,7 +48695,7 @@ entry( index = 2192, label = "Cs-(Cds-Cds)CtSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48706,7 +48706,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48715,7 +48715,7 @@ entry( index = 2193, label = "Cs-(Cds-Cdd)CtSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48726,7 +48726,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48735,7 +48735,7 @@ entry( index = 2194, label = "Cs-(Cds-Cdd-S2d)CtSsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -48747,7 +48747,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48756,7 +48756,7 @@ entry( index = 2195, label = "Cs-(Cds-Cdd-Cd)CtSsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -48768,7 +48768,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48777,7 +48777,7 @@ entry( index = 2196, label = "Cs-CtCtSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -48787,7 +48787,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48796,7 +48796,7 @@ entry( index = 2197, label = "Cs-CbCsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -48811,7 +48811,7 @@ S298 = (-9,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -48820,7 +48820,7 @@ entry( index = 2198, label = "Cs-CbCdsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -48830,7 +48830,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48839,7 +48839,7 @@ entry( index = 2199, label = "Cs-(Cds-Cd)CbSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48850,7 +48850,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48859,7 +48859,7 @@ entry( index = 2200, label = "Cs-(Cds-Cds)CbSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48870,7 +48870,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48879,7 +48879,7 @@ entry( index = 2201, label = "Cs-(Cds-Cdd)CbSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -48890,7 +48890,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48899,7 +48899,7 @@ entry( index = 2202, label = "Cs-(Cds-Cdd-S2d)CbSsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -48911,7 +48911,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48920,7 +48920,7 @@ entry( index = 2203, label = "Cs-(Cds-Cdd-Cd)CbSsH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -48932,7 +48932,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48941,7 +48941,7 @@ entry( index = 2204, label = "Cs-CbCtSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -48951,7 +48951,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48960,7 +48960,7 @@ entry( index = 2205, label = "Cs-CbCbSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -48970,7 +48970,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48979,7 +48979,7 @@ entry( index = 2206, label = "Cs-C=SCbSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -48990,7 +48990,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -48999,7 +48999,7 @@ entry( index = 2207, label = "Cs-C=SC=SSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -49011,7 +49011,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -49020,7 +49020,7 @@ entry( index = 2208, label = "Cs-C=SCsSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -49036,7 +49036,7 @@ S298 = (-10.23,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -49045,7 +49045,7 @@ entry( index = 2209, label = "Cs-C=SCtSsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -49056,7 +49056,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -49065,7 +49065,7 @@ entry( index = 2210, label = "Cs-C=S(Cds-Cd)SsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -49077,7 +49077,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -49086,7 +49086,7 @@ entry( index = 2211, label = "Cs-C=S(Cds-Cdd)SsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -49098,7 +49098,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -49107,7 +49107,7 @@ entry( index = 2212, label = "Cs-C=S(Cds-Cdd-Cd)SsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -49120,7 +49120,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -49129,7 +49129,7 @@ entry( index = 2213, label = "Cs-C=S(Cds-Cdd-S2d)SsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {5,S} {6,S} 2 Cd u0 {1,S} {4,D} @@ -49142,7 +49142,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -49151,7 +49151,7 @@ entry( index = 2214, label = "Cs-C=S(Cds-Cds)SsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} @@ -49163,7 +49163,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -49172,7 +49172,7 @@ entry( index = 2215, label = "Cs-CSHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -49182,7 +49182,7 @@ """, thermo = 'Cs-CsSHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -49191,7 +49191,7 @@ entry( index = 2216, label = "Cs-CsSHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -49201,7 +49201,7 @@ """, thermo = 'Cs-CsS2HH', shortDesc = """""", - longDesc = + longDesc = """ " """, @@ -49210,7 +49210,7 @@ entry( index = 2217, label = "Cs-CsS2HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -49225,7 +49225,7 @@ S298 = (14.5,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -49234,7 +49234,7 @@ entry( index = 2218, label = "Cs-CsS4HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -49249,7 +49249,7 @@ S298 = (12.35,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -49258,7 +49258,7 @@ entry( index = 2219, label = "Cs-CsS6HH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} @@ -49273,7 +49273,7 @@ S298 = (19.66,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -49282,7 +49282,7 @@ entry( index = 2220, label = "Cs-CdsSsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} @@ -49297,7 +49297,7 @@ S298 = (12.31,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -49306,7 +49306,7 @@ entry( index = 2221, label = "Cs-(Cds-Cd)SsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -49317,7 +49317,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -49326,7 +49326,7 @@ entry( index = 2222, label = "Cs-(Cds-Cds)SsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -49337,7 +49337,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -49346,7 +49346,7 @@ entry( index = 2223, label = "Cs-(CdH)(Cs)CdS2sHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} {7,S} @@ -49364,7 +49364,7 @@ S298 = (55.6471,'J/(mol*K)','+|-',2.08819), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -49375,7 +49375,7 @@ entry( index = 2224, label = "Cs-(Cds-Cdd)SsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -49386,7 +49386,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -49395,7 +49395,7 @@ entry( index = 2225, label = "Cs-(Cds-Cdd-S2d)SsHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -49407,7 +49407,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -49416,7 +49416,7 @@ entry( index = 2226, label = "Cs-(Cds-Cdd-Cd)SsHH", - group = + group = """ 1 * Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} @@ -49428,7 +49428,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -49437,7 +49437,7 @@ entry( index = 2227, label = "Cs-CtSsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} @@ -49452,7 +49452,7 @@ S298 = (15.23,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -49461,7 +49461,7 @@ entry( index = 2228, label = "Cs-CbSsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} @@ -49476,7 +49476,7 @@ S298 = (12.86,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -49485,7 +49485,7 @@ entry( index = 2229, label = "Cs-C=SSsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -49501,7 +49501,7 @@ S298 = (11.36,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -49510,7 +49510,7 @@ entry( index = 2230, label = "Cs-CIHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -49525,7 +49525,7 @@ S298 = (43,'cal/(mol*K)'), ), shortDesc = """C-(I)(H)2(C) BENSON""", - longDesc = + longDesc = """ Thermochemical Kinetics 2nd Ed., by Sidney Benson (Table A4, p.280) Cpdata at 1500K = Cpdata at 1000K + 1.4 @@ -49535,7 +49535,7 @@ entry( index = 2231, label = "Cs-CIIH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -49550,7 +49550,7 @@ S298 = (54.6,'cal/(mol*K)'), ), shortDesc = """C-(I)2(C)(H) BENSON""", - longDesc = + longDesc = """ Thermochemical Kinetics 2nd Ed., by Sidney Benson (Table A4, p.280) Cpdata from 600 to 1500K estimated (base on entry 2088) @@ -49560,7 +49560,7 @@ entry( index = 2232, label = "Cs-CCIH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -49575,7 +49575,7 @@ S298 = (21.3,'cal/(mol*K)'), ), shortDesc = """C-(I)(H)(C)2 BENSON""", - longDesc = + longDesc = """ Thermochemical Kinetics 2nd Ed., by Sidney Benson (Table A4, p.280) Cpdata at 1500K = Cpdata at 1000K + 0.6 @@ -49585,7 +49585,7 @@ entry( index = 2233, label = "Cs-CCCI", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -49600,7 +49600,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """C-(I)(C)3 BENSON""", - longDesc = + longDesc = """ Thermochemical Kinetics 2nd Ed., by Sidney Benson (Table A4, p.280) Cpdata from 400 to 1500K estimated (base on entry 2092) @@ -49610,7 +49610,7 @@ entry( index = 2234, label = "Cs-HHNN", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} @@ -49625,7 +49625,7 @@ S298 = (8.38663,'cal/(mol*K)','+|-',1.94699), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -49637,7 +49637,7 @@ entry( index = 2235, label = "Cs-HNNN", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} @@ -49652,7 +49652,7 @@ S298 = (-13.0866,'cal/(mol*K)','+|-',3.1081), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -49664,7 +49664,7 @@ entry( index = 2236, label = "Cs-NNNN", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} @@ -49679,7 +49679,7 @@ S298 = (-46.5692,'cal/(mol*K)','+|-',5.39696), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -49690,7 +49690,7 @@ entry( index = 2237, label = "Cs-N3sdN3sdN3sdN3sd", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [N3s,N3d] u0 {1,S} @@ -49705,7 +49705,7 @@ S298 = (-36.82,'cal/(mol*K)','+|-',4.96963), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -49716,7 +49716,7 @@ entry( index = 2238, label = "Cs-HHNO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [O2s,O0sc] u0 {1,S} @@ -49731,7 +49731,7 @@ S298 = (6.33483,'cal/(mol*K)','+|-',1.02092), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -49742,7 +49742,7 @@ entry( index = 2239, label = "Cs-HHO(NO)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} {6,D} @@ -49758,7 +49758,7 @@ S298 = (1.91765,'cal/(mol*K)','+|-',2.0856), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -49769,7 +49769,7 @@ entry( index = 2240, label = "Cs-HNNO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [O2s,O0sc] u0 {1,S} @@ -49784,7 +49784,7 @@ S298 = (-17.367,'cal/(mol*K)','+|-',2.20091), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -49795,7 +49795,7 @@ entry( index = 2241, label = "Cs-NNNO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [O2s,O0sc] u0 {1,S} @@ -49810,7 +49810,7 @@ S298 = (-33.7236,'cal/(mol*K)','+|-',4.20667), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -49821,7 +49821,7 @@ entry( index = 2242, label = "Cs-HNOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [O2s,O0sc] u0 {1,S} @@ -49836,7 +49836,7 @@ S298 = (-19.4679,'cal/(mol*K)','+|-',1.47926), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -49847,7 +49847,7 @@ entry( index = 2243, label = "Cs-HOO(NO)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} {6,D} @@ -49863,7 +49863,7 @@ S298 = (-20.5641,'cal/(mol*K)','+|-',3.18035), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -49874,7 +49874,7 @@ entry( index = 2244, label = "Cs-NNOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [O2s,O0sc] u0 {1,S} @@ -49889,7 +49889,7 @@ S298 = (-39.4234,'cal/(mol*K)','+|-',3.56304), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -49900,7 +49900,7 @@ entry( index = 2245, label = "Cs-CHHN", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -49915,7 +49915,7 @@ S298 = (8.99137,'cal/(mol*K)','+|-',1.0836), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -49927,7 +49927,7 @@ entry( index = 2246, label = "Cs-N5dcCsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N5dc u0 {1,S} @@ -49942,7 +49942,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -49951,7 +49951,7 @@ entry( index = 2247, label = "Cs-(N5dcOdO0sc)CsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N5dc u0 {1,S} {6,D} {7,S} @@ -49968,7 +49968,7 @@ S298 = (8.12434,'cal/(mol*K)','+|-',1.28256), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -49981,7 +49981,7 @@ entry( index = 2248, label = "Cs-N3dCsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} @@ -49996,7 +49996,7 @@ S298 = (8.21727,'cal/(mol*K)','+|-',1.42464), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50009,7 +50009,7 @@ entry( index = 2249, label = "Cs-(N3dCd)CsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} {6,D} @@ -50025,7 +50025,7 @@ S298 = (9.49076,'cal/(mol*K)','+|-',1.7951), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50036,7 +50036,7 @@ entry( index = 2250, label = "Cs-(N3dN3d)CsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} {6,D} @@ -50052,7 +50052,7 @@ S298 = (16.1014,'cal/(mol*K)','+|-',1.1662), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50063,7 +50063,7 @@ entry( index = 2251, label = "Cs-N3dCOHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -50079,7 +50079,7 @@ S298 = (5.43806,'cal/(mol*K)','+|-',2.34656), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50090,7 +50090,7 @@ entry( index = 2252, label = "Cs-N3dCdHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} @@ -50105,7 +50105,7 @@ S298 = (9.79685,'cal/(mol*K)','+|-',1.80988), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50116,7 +50116,7 @@ entry( index = 2253, label = "Cs-N3dCtHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} @@ -50131,7 +50131,7 @@ S298 = (10.3307,'cal/(mol*K)','+|-',1.69334), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50142,7 +50142,7 @@ entry( index = 2254, label = "Cs-NCsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} @@ -50157,7 +50157,7 @@ S298 = (7.54475,'cal/(mol*K)','+|-',1.80245), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50168,7 +50168,7 @@ entry( index = 2255, label = "Cs-N3sCsHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3s u0 {1,S} @@ -50183,7 +50183,7 @@ S298 = (9.83938,'cal/(mol*K)','+|-',0.993741), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50197,7 +50197,7 @@ entry( index = 2256, label = "Cs-CHNN", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -50212,7 +50212,7 @@ S298 = (-12.1951,'cal/(mol*K)','+|-',2.48729), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50223,7 +50223,7 @@ entry( index = 2257, label = "Cs-NNCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} @@ -50238,7 +50238,7 @@ S298 = (-13.9066,'cal/(mol*K)','+|-',2.13065), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50250,7 +50250,7 @@ entry( index = 2258, label = "Cs-CNNN", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -50265,7 +50265,7 @@ S298 = (-38.6482,'cal/(mol*K)','+|-',3.64312), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50277,7 +50277,7 @@ entry( index = 2259, label = "Cs-CN3dsN3dsN3ds", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -50292,7 +50292,7 @@ S298 = (-32.8429,'cal/(mol*K)','+|-',4.20667), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50303,7 +50303,7 @@ entry( index = 2260, label = "Cs-CHNO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -50318,7 +50318,7 @@ S298 = (-15.8961,'cal/(mol*K)','+|-',1.22465), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50329,7 +50329,7 @@ entry( index = 2261, label = "Cs-CNNO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -50344,7 +50344,7 @@ S298 = (-38.7231,'cal/(mol*K)','+|-',3.56304), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50355,7 +50355,7 @@ entry( index = 2262, label = "Cs-CNOO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -50370,7 +50370,7 @@ S298 = (-37.0406,'cal/(mol*K)','+|-',3.11364), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50381,7 +50381,7 @@ entry( index = 2263, label = "Cs-CCHN", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -50391,7 +50391,7 @@ """, thermo = None, shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -50400,7 +50400,7 @@ entry( index = 2264, label = "Cs-N3dCsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} @@ -50415,7 +50415,7 @@ S298 = (-13.2562,'cal/(mol*K)','+|-',2.34011), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50426,7 +50426,7 @@ entry( index = 2265, label = "Cs-(N3dN3d)CsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} {6,D} @@ -50442,7 +50442,7 @@ S298 = (-4.24004,'cal/(mol*K)','+|-',2.98877), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50453,7 +50453,7 @@ entry( index = 2266, label = "Cs-NCsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} @@ -50468,7 +50468,7 @@ S298 = (-10.3844,'cal/(mol*K)','+|-',3.1231), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50479,7 +50479,7 @@ entry( index = 2267, label = "Cs-N5dcCsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N5dc u0 {1,S} @@ -50494,7 +50494,7 @@ S298 = (-14.4091,'cal/(mol*K)','+|-',1.44), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library| Number of Species @@ -50505,7 +50505,7 @@ entry( index = 2268, label = "Cs-N3sCsCsH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3s u0 {1,S} @@ -50520,7 +50520,7 @@ S298 = (-12.3648,'cal/(mol*K)','+|-',1.10973), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50533,7 +50533,7 @@ entry( index = 2269, label = "Cs-NCsCdtH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} @@ -50548,7 +50548,7 @@ S298 = (-12.7763,'cal/(mol*K)','+|-',1.97923), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50559,7 +50559,7 @@ entry( index = 2270, label = "Cs-CsN3sH(Cds-O2d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} @@ -50575,7 +50575,7 @@ S298 = (-14.8221,'cal/(mol*K)','+|-',1.81786), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50588,7 +50588,7 @@ entry( index = 2271, label = "Cs-CsN3sH(Cds-N3d)", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -50604,7 +50604,7 @@ S298 = (-10.9785,'cal/(mol*K)','+|-',3.14561), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50615,7 +50615,7 @@ entry( index = 2272, label = "Cs-CCNN", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -50625,7 +50625,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -50634,7 +50634,7 @@ entry( index = 2273, label = "Cs-NNCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} @@ -50649,7 +50649,7 @@ S298 = (-30.36,'cal/(mol*K)','+|-',3.56304), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50660,7 +50660,7 @@ entry( index = 2274, label = "Cs-N5dcN5dcCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N5dc u0 {1,S} @@ -50675,7 +50675,7 @@ S298 = (-35.9117,'cal/(mol*K)','+|-',3.71521), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50686,7 +50686,7 @@ entry( index = 2275, label = "Cs-CCNO", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -50701,7 +50701,7 @@ S298 = (-32.7147,'cal/(mol*K)','+|-',3.11364), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50712,7 +50712,7 @@ entry( index = 2276, label = "Cs-CCCN", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -50727,7 +50727,7 @@ S298 = (-31.1732,'cal/(mol*K)','+|-',1.96384), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50738,7 +50738,7 @@ entry( index = 2277, label = "Cs-N5dcCsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N5dc u0 {1,S} @@ -50753,7 +50753,7 @@ S298 = (-32.7727,'cal/(mol*K)','+|-',1.73864), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library| Number of Species @@ -50764,7 +50764,7 @@ entry( index = 2278, label = "Cs-N3dCsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} @@ -50779,7 +50779,7 @@ S298 = (-30.0664,'cal/(mol*K)','+|-',3.20854), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library| Number of Species @@ -50790,7 +50790,7 @@ entry( index = 2279, label = "Cs-(N3dN3d)CsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} {6,D} @@ -50806,7 +50806,7 @@ S298 = (-34.7,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -50815,7 +50815,7 @@ entry( index = 2280, label = "Cs-NCsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} @@ -50825,7 +50825,7 @@ """, thermo = 'Cs-N3sCsCsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -50834,7 +50834,7 @@ entry( index = 2281, label = "Cs-N3sCsCsCs", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3s u0 {1,S} @@ -50849,7 +50849,7 @@ S298 = (-37.0622,'cal/(mol*K)','+|-',1.27107), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50862,7 +50862,7 @@ entry( index = 2282, label = "Cs-NCCtCt", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} @@ -50872,7 +50872,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -50881,7 +50881,7 @@ entry( index = 2283, label = "Cs-NHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} @@ -50891,7 +50891,7 @@ """, thermo = 'Cs-N3sHHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -50900,7 +50900,7 @@ entry( index = 2284, label = "Cs-N3dHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} @@ -50915,7 +50915,7 @@ S298 = (30.8015,'cal/(mol*K)','+|-',2.07794), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50927,7 +50927,7 @@ entry( index = 2285, label = "Cs-(N3dCd)HHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} {6,D} @@ -50943,7 +50943,7 @@ S298 = (31.251,'cal/(mol*K)','+|-',1.33457), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50954,7 +50954,7 @@ entry( index = 2286, label = "Cs-(N3dN3d)HHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} {6,D} @@ -50970,7 +50970,7 @@ S298 = (37.2817,'cal/(mol*K)','+|-',0.704307), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -50981,7 +50981,7 @@ entry( index = 2287, label = "Cs-N3sHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 N3s u0 {1,S} @@ -50996,7 +50996,7 @@ S298 = (31.5835,'cal/(mol*K)','+|-',1.02488), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51011,7 +51011,7 @@ entry( index = 2288, label = "Cs-N5sdtcHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 [N5sc,N5dc,N5tc] u0 {1,S} @@ -51026,7 +51026,7 @@ S298 = (27.8734,'cal/(mol*K)','+|-',1.88425), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51038,7 +51038,7 @@ entry( index = 2289, label = "Cs-N1sHHH", - group = + group = """ 1 * Cs u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} @@ -51053,7 +51053,7 @@ S298 = (82.5804,'J/(mol*K)','+|-',2.08819), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -51064,13 +51064,13 @@ entry( index = 2290, label = "O", - group = + group = """ 1 * O u0 """, thermo = 'O2s-CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -51079,7 +51079,7 @@ entry( index = 2291, label = "O0sc", - group = + group = """ 1 * O0sc u0 """, @@ -51090,7 +51090,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ This should be 0 since we account for this atom with neighbor at the center @@ -51100,7 +51100,7 @@ entry( index = 2292, label = "O0sc-S4sc", - group = + group = """ 1 S4sc u0 {2,S} 2 * O0sc u0 p3 c-1 {1,S} @@ -51112,7 +51112,7 @@ S298 = (50.6823,'J/(mol*K)','+|-',0.417639), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -51123,7 +51123,7 @@ entry( index = 2293, label = "Oa(S)", - group = + group = """ 1 * O u0 p3 c0 """, @@ -51134,7 +51134,7 @@ S298 = (34.25,'cal/(mol*K)'), ), shortDesc = """PrimaryTHermoLibrary""", - longDesc = + longDesc = """ H298: ATcT version 1.110 level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ @@ -51145,13 +51145,13 @@ entry( index = 2294, label = "O2d", - group = + group = """ 1 * O2d u0 """, thermo = 'O2d-Cd', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -51160,7 +51160,7 @@ entry( index = 2295, label = "O2d-Cd", - group = + group = """ 1 * O2d u0 {2,D} 2 CO u0 {1,D} @@ -51172,7 +51172,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """In this case the C is treated as the central atom""", - longDesc = + longDesc = """ """, @@ -51181,7 +51181,7 @@ entry( index = 2296, label = "O2d-O2d", - group = + group = """ 1 * O2d u0 {2,D} 2 O2d u0 {1,D} @@ -51193,7 +51193,7 @@ S298 = (24.085,'cal/(mol*K)'), ), shortDesc = """A. Vandeputte""", - longDesc = + longDesc = """ """, @@ -51202,7 +51202,7 @@ entry( index = 2297, label = "O2d-Sd", - group = + group = """ 1 * O2d u0 {2,D} 2 S ux {1,D} @@ -51214,7 +51214,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis @@ -51224,7 +51224,7 @@ entry( index = 2298, label = "O2d-N3d", - group = + group = """ 1 * O2d u0 {2,D} 2 N3d u0 {1,D} @@ -51236,7 +51236,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -51245,7 +51245,7 @@ entry( index = 2299, label = "O2d-N5dc", - group = + group = """ 1 * O2d u0 {2,D} 2 N5dc u0 {1,D} @@ -51257,7 +51257,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -51266,13 +51266,13 @@ entry( index = 2300, label = "O2s", - group = + group = """ 1 * O2s u0 """, thermo = 'O2s-(Cds-Cd)(Cds-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -51281,7 +51281,7 @@ entry( index = 2301, label = "O2sBrBr", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Br u0 {1,S} @@ -51294,7 +51294,7 @@ S298 = (70.8159,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51305,7 +51305,7 @@ entry( index = 2302, label = "O2sBrCl", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cl u0 {1,S} @@ -51318,7 +51318,7 @@ S298 = (68.1197,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51329,7 +51329,7 @@ entry( index = 2303, label = "O2sClCl", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cl u0 {1,S} @@ -51342,7 +51342,7 @@ S298 = (65.4078,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51353,7 +51353,7 @@ entry( index = 2304, label = "O2sBrF", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 F u0 {1,S} @@ -51366,7 +51366,7 @@ S298 = (65.6233,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51377,7 +51377,7 @@ entry( index = 2305, label = "O2sClF", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 F u0 {1,S} @@ -51390,7 +51390,7 @@ S298 = (62.8723,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51401,7 +51401,7 @@ entry( index = 2306, label = "O2sFF", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 F u0 {1,S} @@ -51414,7 +51414,7 @@ S298 = (60.2526,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51425,7 +51425,7 @@ entry( index = 2307, label = "O2sBrH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 H u0 {1,S} @@ -51438,7 +51438,7 @@ S298 = (59.1556,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51449,7 +51449,7 @@ entry( index = 2308, label = "O2sClH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 H u0 {1,S} @@ -51462,7 +51462,7 @@ S298 = (56.499,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51473,7 +51473,7 @@ entry( index = 2309, label = "O2sFH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 H u0 {1,S} @@ -51486,7 +51486,7 @@ S298 = (54.0584,'cal/(mol*K)','+|-',1.93805), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51497,7 +51497,7 @@ entry( index = 2310, label = "O2sBrO", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 O u0 {1,S} @@ -51510,7 +51510,7 @@ S298 = (38.41,'cal/(mol*K)','+|-',0.208795), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51524,7 +51524,7 @@ entry( index = 2311, label = "O2sClO", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 O u0 {1,S} @@ -51537,7 +51537,7 @@ S298 = (35.7869,'cal/(mol*K)','+|-',0.274425), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51550,7 +51550,7 @@ entry( index = 2312, label = "O2sFO", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 O u0 {1,S} @@ -51563,7 +51563,7 @@ S298 = (33.1439,'cal/(mol*K)','+|-',0.351125), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51576,7 +51576,7 @@ entry( index = 2313, label = "O2sBrC", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 C u0 {1,S} @@ -51589,7 +51589,7 @@ S298 = (38.794,'cal/(mol*K)','+|-',0.0761025), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51603,7 +51603,7 @@ entry( index = 2314, label = "O2sCCl", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 C u0 {1,S} @@ -51616,7 +51616,7 @@ S298 = (35.8183,'cal/(mol*K)','+|-',0.0967778), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51630,7 +51630,7 @@ entry( index = 2315, label = "O2sCF", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 C u0 {1,S} @@ -51643,7 +51643,7 @@ S298 = (33.6636,'cal/(mol*K)','+|-',0.109708), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51657,7 +51657,7 @@ entry( index = 2316, label = "O2s-HH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 H u0 {1,S} @@ -51670,7 +51670,7 @@ S298 = (46.51,'cal/(mol*K)','+|-',0.002), ), shortDesc = """O-HH WATER. !!!Using NIST value for H2O, S(group) = S(H2O) + Rln(2)""", - longDesc = + longDesc = """ """, @@ -51679,7 +51679,7 @@ entry( index = 2317, label = "O2s-OsH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} @@ -51692,7 +51692,7 @@ S298 = (27.83,'cal/(mol*K)','+|-',0.07), ), shortDesc = """O-OH SANDIA 1/2*H2O2""", - longDesc = + longDesc = """ """, @@ -51701,7 +51701,7 @@ entry( index = 2318, label = "O2s-(Os-CdOd)H", - group = + group = """ 1 O2s u0 {2,S} {3,S} 2 * O2s u0 {1,S} {4,S} @@ -51716,7 +51716,7 @@ S298 = (27.83,'cal/(mol*K)','+|-',0.07), ), shortDesc = """H298 set to 0 to avoid double counting with O2s-O2s(Cds-O2d)""", - longDesc = + longDesc = """ Cpdata fit to OCHOOH in Thermo library: DFT_QCI_thermo S298 taken from O2s-OsH @@ -51726,7 +51726,7 @@ entry( index = 2319, label = "O2s-OsOs", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} @@ -51739,7 +51739,7 @@ S298 = (9.4,'cal/(mol*K)','+|-',0.1), ), shortDesc = """O-OO LAY 1997=20 !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -51748,7 +51748,7 @@ entry( index = 2320, label = "O2s-SsOs", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 S u0 {1,S} @@ -51761,7 +51761,7 @@ S298 = (8.69,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -51770,7 +51770,7 @@ entry( index = 2321, label = "O2s-CH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 C u0 {1,S} @@ -51778,7 +51778,7 @@ """, thermo = 'O2s-CsH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -51787,7 +51787,7 @@ entry( index = 2322, label = "O2s-CtH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Ct u0 {1,S} @@ -51800,7 +51800,7 @@ S298 = (29.1,'cal/(mol*K)','+|-',0.1), ), shortDesc = """O-CtH BENSON (Assigned O-CsH)""", - longDesc = + longDesc = """ """, @@ -51809,7 +51809,7 @@ entry( index = 2323, label = "O2s-CdsH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 [Cd,CO] u0 {1,S} @@ -51817,7 +51817,7 @@ """, thermo = 'O2s-(Cds-Cd)H', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -51826,7 +51826,7 @@ entry( index = 2324, label = "O2s-(Cds-O2d)H", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 CO u0 {1,S} {4,D} @@ -51840,7 +51840,7 @@ S298 = (125.32,'J/(mol*K)','+|-',2.96), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -51851,7 +51851,7 @@ entry( index = 2325, label = "O2s-(Cds-Cd)H", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cd u0 {1,S} {4,D} @@ -51865,7 +51865,7 @@ S298 = (106.3,'J/(mol*K)','+|-',4.87), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -51876,7 +51876,7 @@ entry( index = 2326, label = "O2s-(Cds-Nd)H", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cd u0 {1,S} {4,D} @@ -51890,7 +51890,7 @@ S298 = (26.3761,'cal/(mol*K)','+|-',1.26715), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -51901,7 +51901,7 @@ entry( index = 2327, label = "O2s-CsH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cs u0 {1,S} @@ -51914,7 +51914,7 @@ S298 = (125.32,'J/(mol*K)','+|-',2.96), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -51925,7 +51925,7 @@ entry( index = 2328, label = "O2s-CbH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cb u0 {1,S} @@ -51938,7 +51938,7 @@ S298 = (29.1,'cal/(mol*K)','+|-',0.1), ), shortDesc = """O-CbH BENSON (Assigned O-CsH)""", - longDesc = + longDesc = """ """, @@ -51947,7 +51947,7 @@ entry( index = 2329, label = "O2s-CSH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 CS u0 {1,S} {4,D} @@ -51961,7 +51961,7 @@ S298 = (27.77,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -51970,7 +51970,7 @@ entry( index = 2330, label = "O2s-OsC", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} @@ -51978,7 +51978,7 @@ """, thermo = 'O2s-OsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -51987,7 +51987,7 @@ entry( index = 2331, label = "O2s-OsCt", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} @@ -52000,7 +52000,7 @@ S298 = (10.8,'cal/(mol*K)','+|-',0.15), ), shortDesc = """O-OCb Hf JWB plot S,Cp assigned O/O/Cd !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -52009,7 +52009,7 @@ entry( index = 2332, label = "O2s-OsCds", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} @@ -52017,7 +52017,7 @@ """, thermo = 'O2s-O2s(Cds-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52026,7 +52026,7 @@ entry( index = 2333, label = "O2s-O2s(Cds-O2d)", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 CO u0 {1,S} {4,D} @@ -52040,9 +52040,9 @@ S298 = (9.11,'cal/(mol*K)','+|-',0.15), ), shortDesc = """O-OCO jwl cbsQ 99 cqcho=20 !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ -David - increased group value by 3 kcal/mol for more accurate estimates of: +David - increased group value by 3 kcal/mol for more accurate estimates of: SMILES H298 ref before after O=COO -69.1 (DFT_QCI) -73.8 -70.8 O=C(C)OO -84.1 (Klipp_Glar) -86.5 -83.5 @@ -52052,7 +52052,7 @@ entry( index = 2334, label = "O2s-O2s(Cds-Cd)", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cd u0 {1,S} {4,D} @@ -52066,7 +52066,7 @@ S298 = (10.12,'cal/(mol*K)','+|-',0.15), ), shortDesc = """O-OCd WESTMORELAND S,Cp LAY'9405 !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -52075,7 +52075,7 @@ entry( index = 2335, label = "O2s-OsCs", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} @@ -52088,7 +52088,7 @@ S298 = (8.54,'cal/(mol*K)','+|-',0.15), ), shortDesc = """O-OCs LAY 1997 !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -52097,7 +52097,7 @@ entry( index = 2336, label = "O2s-OsCb", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} @@ -52105,7 +52105,7 @@ """, thermo = 'O2s-O2s(Cds-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52114,7 +52114,7 @@ entry( index = 2337, label = "O2s-CC", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 C u0 {1,S} @@ -52122,7 +52122,7 @@ """, thermo = 'O2s-(Cds-Cd)(Cds-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52131,7 +52131,7 @@ entry( index = 2338, label = "O2s-CtCt", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Ct u0 {1,S} @@ -52139,7 +52139,7 @@ """, thermo = 'O2s-(Cds-Cd)(Cds-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52148,7 +52148,7 @@ entry( index = 2339, label = "O2s-CtCds", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Ct u0 {1,S} @@ -52156,7 +52156,7 @@ """, thermo = 'O2s-(Cds-Cd)(Cds-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52165,7 +52165,7 @@ entry( index = 2340, label = "O2s-Ct(Cds-O2d)", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 CO u0 {1,S} {4,D} @@ -52174,7 +52174,7 @@ """, thermo = 'O2s-(Cds-Cd)(Cds-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52183,7 +52183,7 @@ entry( index = 2341, label = "O2s-Ct(Cds-Cd)", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cd u0 {1,S} {4,D} @@ -52192,7 +52192,7 @@ """, thermo = 'O2s-(Cds-Cd)(Cds-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52201,7 +52201,7 @@ entry( index = 2342, label = "O2s-CtCs", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Ct u0 {1,S} @@ -52209,7 +52209,7 @@ """, thermo = 'O2s-Cs(Cds-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52218,7 +52218,7 @@ entry( index = 2343, label = "O2s-CtCb", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Ct u0 {1,S} @@ -52226,7 +52226,7 @@ """, thermo = 'O2s-(Cds-Cd)(Cds-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52235,7 +52235,7 @@ entry( index = 2344, label = "O2s-CdsCds", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 [Cd,CO] u0 {1,S} @@ -52243,7 +52243,7 @@ """, thermo = 'O2s-(Cds-Cd)(Cds-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52252,7 +52252,7 @@ entry( index = 2345, label = "O2s-(Cds-O2d)(Cds-O2d)", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 CO u0 {1,S} {4,D} @@ -52267,7 +52267,7 @@ S298 = (80.8,'J/(mol*K)','+|-',7.59), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -52278,7 +52278,7 @@ entry( index = 2346, label = "O2s-(Cds-O2d)(Cds-Cd)", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 CO u0 {1,S} {5,D} @@ -52293,7 +52293,7 @@ S298 = (38.43,'J/(mol*K)','+|-',9.53), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -52304,7 +52304,7 @@ entry( index = 2347, label = "O2s-(Cds-Cd)(Cds-Cd)", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cd u0 {1,S} @@ -52317,7 +52317,7 @@ S298 = (10,'cal/(mol*K)','+|-',0.1), ), shortDesc = """O-CdCd BOZZELLI""", - longDesc = + longDesc = """ """, @@ -52326,7 +52326,7 @@ entry( index = 2348, label = "O2s-CdsCs", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 [Cd,CO] u0 {1,S} @@ -52334,7 +52334,7 @@ """, thermo = 'O2s-Cs(Cds-Cd)', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52343,7 +52343,7 @@ entry( index = 2349, label = "O2s-Cs(Cds-O2d)", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 CO u0 {1,S} {4,D} @@ -52357,7 +52357,7 @@ S298 = (45.71,'J/(mol*K)','+|-',3.68), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -52368,7 +52368,7 @@ entry( index = 2350, label = "O2s-Cs(Cds-Cd)", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cd u0 {1,S} {4,D} @@ -52382,7 +52382,7 @@ S298 = (18.91,'J/(mol*K)','+|-',4.05), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -52393,7 +52393,7 @@ entry( index = 2351, label = "O2s-CdsCb", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 [Cd,CO] u0 {1,S} @@ -52401,7 +52401,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52410,7 +52410,7 @@ entry( index = 2352, label = "O2s-Cb(Cds-O2d)", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 CO u0 {1,S} {4,D} @@ -52419,7 +52419,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52428,7 +52428,7 @@ entry( index = 2353, label = "O2s-Cb(Cds-Cd)", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cd u0 {1,S} {4,D} @@ -52437,7 +52437,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52446,7 +52446,7 @@ entry( index = 2354, label = "O2s-CsCs", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cs u0 {1,S} @@ -52459,7 +52459,7 @@ S298 = (38.61,'J/(mol*K)','+|-',2.85), ), shortDesc = """\Derived from CBS-QB3 calculation with 1DHR treatment""", - longDesc = + longDesc = """ Derived using calculations at B3LYP/6-311G(d,p)/CBS-QB3 level of theory. 1DH-rotors optimized at the B3LYP/6-31G(d).Paraskevas et al, Chem. Eur. J. 2013, 19, 16431-16452, @@ -52470,7 +52470,7 @@ entry( index = 2355, label = "O2s-CsCb", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cs u0 {1,S} @@ -52483,7 +52483,7 @@ S298 = (9.7,'cal/(mol*K)','+|-',0.1), ), shortDesc = """O-CbCs REID, PRAUSNITZ and SHERWOOD !!!WARNING! Cp1500 value taken as Cp1000""", - longDesc = + longDesc = """ """, @@ -52492,7 +52492,7 @@ entry( index = 2356, label = "O2s-CbCb", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cb u0 {1,S} @@ -52505,7 +52505,7 @@ S298 = (13.59,'cal/(mol*K)','+|-',0.1), ), shortDesc = """O-CbCb CHERN 1/97 Hf PEDLEY, Mopac""", - longDesc = + longDesc = """ """, @@ -52514,7 +52514,7 @@ entry( index = 2357, label = "O2s-Cs(Cds-S2d)", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cs u0 {1,S} @@ -52528,7 +52528,7 @@ S298 = (5.73,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -52537,7 +52537,7 @@ entry( index = 2358, label = "O2s-CS", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 S ux {1,S} @@ -52545,7 +52545,7 @@ """, thermo = 'O2s-CS4', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -52554,7 +52554,7 @@ entry( index = 2359, label = "O2s-CS2", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 S2s ux {1,S} @@ -52567,7 +52567,7 @@ S298 = (7.17,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -52576,7 +52576,7 @@ entry( index = 2360, label = "O2s-CS4", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 [S4s,S4d,S4b,S4t] ux {1,S} @@ -52589,7 +52589,7 @@ S298 = (10.56,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -52598,7 +52598,7 @@ entry( index = 2361, label = "O2s-CS6", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 [S6s,S6d,S6dd,S6t,S6td] ux {1,S} @@ -52611,7 +52611,7 @@ S298 = (10.68,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -52620,7 +52620,7 @@ entry( index = 2362, label = "O2s-SH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 S ux {1,S} @@ -52628,7 +52628,7 @@ """, thermo = 'O2s-S_nonDeH', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -52637,7 +52637,7 @@ entry( index = 2363, label = "O2s-S_nonDeH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 [S2s,S4s,S6s] ux {1,S} @@ -52650,7 +52650,7 @@ S298 = (29.09,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -52659,7 +52659,7 @@ entry( index = 2364, label = "O2s-S_DeH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 [S4d,S6d,S6dd] ux {1,S} @@ -52672,7 +52672,7 @@ S298 = (30,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -52681,7 +52681,7 @@ entry( index = 2365, label = "O2s-N", - group = + group = """ 1 * O2s u0 {2,S} 2 N u0 {1,S} @@ -52693,7 +52693,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -52702,14 +52702,14 @@ entry( index = 2366, label = "O2s-N5tc", - group = + group = """ 1 * O2s u0 {2,S} 2 N5tc u0 {1,S} """, thermo = None, shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -52718,7 +52718,7 @@ entry( index = 2367, label = "O2s-N5tcH", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 N5tc u0 {1,S} @@ -52731,7 +52731,7 @@ S298 = (26.3307,'cal/(mol*K)','+|-',4.56565), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -52742,7 +52742,7 @@ entry( index = 2368, label = "O2s-HN", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 N u0 {1,S} @@ -52755,7 +52755,7 @@ S298 = (19.9556,'cal/(mol*K)','+|-',4.27922), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -52766,7 +52766,7 @@ entry( index = 2369, label = "O2s-HN5dc", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 N5dc u0 {1,S} @@ -52779,7 +52779,7 @@ S298 = (14.3089,'cal/(mol*K)','+|-',2.16579), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -52790,7 +52790,7 @@ entry( index = 2370, label = "O2s-HN5sc", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 N5sc u0 {1,S} @@ -52803,7 +52803,7 @@ S298 = (21.46,'cal/(mol*K)','+|-',4.20402), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -52814,7 +52814,7 @@ entry( index = 2371, label = "O2s-HN3s", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 N3s u0 {1,S} @@ -52827,7 +52827,7 @@ S298 = (19.9006,'cal/(mol*K)','+|-',2.97854), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -52838,7 +52838,7 @@ entry( index = 2372, label = "O2s-HN3d", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 N3d u0 {1,S} @@ -52851,7 +52851,7 @@ S298 = (19.0316,'cal/(mol*K)','+|-',3.04076), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -52862,7 +52862,7 @@ entry( index = 2373, label = "O2s-NO", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 [O2s,O0sc] u0 {1,S} @@ -52870,7 +52870,7 @@ """, thermo = None, shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -52879,7 +52879,7 @@ entry( index = 2374, label = "O2s-OsN3d", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} @@ -52892,7 +52892,7 @@ S298 = (-0.385189,'cal/(mol*K)','+|-',3.05577), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -52904,7 +52904,7 @@ entry( index = 2375, label = "O2s-ON", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} @@ -52917,7 +52917,7 @@ S298 = (-0.0881853,'cal/(mol*K)','+|-',3.50648), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -52928,7 +52928,7 @@ entry( index = 2376, label = "O2s-OsN3s", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 N3s u0 {1,S} @@ -52941,7 +52941,7 @@ S298 = (-1.26361,'cal/(mol*K)','+|-',3.01455), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -52952,7 +52952,7 @@ entry( index = 2377, label = "O2s-OsNH2", - group = + group = """ 1 N3s u0 {2,S} {3,S} {4,S} 2 * O2s u0 {1,S} {5,S} @@ -52967,7 +52967,7 @@ S298 = (34.3505,'cal/(mol*K)','+|-',0.754494), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -52978,7 +52978,7 @@ entry( index = 2378, label = "O2s-OsN5dc", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 N5dc u0 {1,S} @@ -52991,7 +52991,7 @@ S298 = (-3.21688,'cal/(mol*K)','+|-',3.10884), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -53003,7 +53003,7 @@ entry( index = 2379, label = "O2s-CN", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 C u0 {1,S} @@ -53016,7 +53016,7 @@ S298 = (1.33108,'cal/(mol*K)','+|-',2.97048), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -53028,7 +53028,7 @@ entry( index = 2380, label = "O2s-CsN3s", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 N3s u0 {1,S} @@ -53041,7 +53041,7 @@ S298 = (0.947231,'cal/(mol*K)','+|-',2.9856), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -53052,7 +53052,7 @@ entry( index = 2381, label = "O2s-CsN3d", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cs u0 {1,S} @@ -53065,7 +53065,7 @@ S298 = (0.36132,'cal/(mol*K)','+|-',3.07313), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -53077,7 +53077,7 @@ entry( index = 2382, label = "O2s-CdN3d", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cd u0 {1,S} @@ -53090,7 +53090,7 @@ S298 = (-1.43797,'cal/(mol*K)','+|-',3.29128), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -53101,7 +53101,7 @@ entry( index = 2383, label = "O2s-CsN5dc", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 Cs u0 {1,S} @@ -53114,7 +53114,7 @@ S298 = (-4.39113,'cal/(mol*K)','+|-',3.00616), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -53128,7 +53128,7 @@ entry( index = 2384, label = "O2s-NN", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 N u0 {1,S} @@ -53141,7 +53141,7 @@ S298 = (-8.22177,'cal/(mol*K)','+|-',5.87076), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -53153,7 +53153,7 @@ entry( index = 2385, label = "O2s-N3sdN3sd", - group = + group = """ 1 * O2s u0 {2,S} {3,S} 2 [N3s,N3d] u0 {1,S} @@ -53166,7 +53166,7 @@ S298 = (-8.64062,'cal/(mol*K)','+|-',5.93143), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -53177,13 +53177,13 @@ entry( index = 2386, label = "O4tc", - group = + group = """ 1 * O4tc u0 """, thermo = None, shortDesc = """Dummy L3 group added by Hao-Wei Pang""", - longDesc = + longDesc = """ Dummy L3 group added by Hao-Wei Pang during fitting groups from thermo libraries """, @@ -53192,7 +53192,7 @@ entry( index = 2387, label = "O4tc-C2tc", - group = + group = """ 1 C2tc u0 {2,T} 2 * O4tc u0 {1,T} @@ -53204,7 +53204,7 @@ S298 = (98.7601,'J/(mol*K)','+|-',0.394632), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -53221,13 +53221,13 @@ entry( index = 2388, label = "O4dc", - group = + group = """ 1 * O4dc u0 """, thermo = None, shortDesc = """Dummy L3 group added by Hao-Wei Pang""", - longDesc = + longDesc = """ Dummy L3 group added by Hao-Wei Pang during fitting groups from thermo libraries """, @@ -53236,7 +53236,7 @@ entry( index = 2389, label = "O4dc-C2dcH", - group = + group = """ 1 * O4dc u0 p1 c+1 {2,D} {3,S} 2 C2dc u0 {1,D} @@ -53249,7 +53249,7 @@ S298 = (112.54,'J/(mol*K)','+|-',0.522049), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -53263,13 +53263,13 @@ entry( index = 2390, label = "Si", - group = + group = """ 1 * Si u0 """, thermo = 'Cs-HHHH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -53278,13 +53278,13 @@ entry( index = 2391, label = "SiJ2(S)", - group = + group = """ 1 * Si u0 p1 """, thermo = 'CJ2_singlet', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -53293,13 +53293,13 @@ entry( index = 2392, label = "S", - group = + group = """ 1 * S ux """, thermo = 'S2s-CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -53308,7 +53308,7 @@ entry( index = 2393, label = "Sc", - group = + group = """ 1 * S ux c+1 """, @@ -53319,7 +53319,7 @@ S298 = (20,'cal/(mol*K)','+|-',1), ), shortDesc = """Knocks out charged thermo""", - longDesc = + longDesc = """ """, @@ -53328,7 +53328,7 @@ entry( index = 2394, label = "Sa(S)", - group = + group = """ 1 * S u0 p3 c0 """, @@ -53339,7 +53339,7 @@ S298 = (40.11,'cal/(mol*K)','+|-',1), ), shortDesc = """SulfurLibrary""", - longDesc = + longDesc = """ H298, S298, Cp1000, Cp1500 from [10], rest from AGV Singlet sulfur, thermo data copied from triplet sulfur, likely very incorrect (taken from SulfurLibrary). @@ -53349,13 +53349,13 @@ entry( index = 2395, label = "S2d", - group = + group = """ 1 * S2d u0 """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -53364,7 +53364,7 @@ entry( index = 2396, label = "S2d-C", - group = + group = """ 1 * S2d u0 {2,D} 2 C u0 {1,D} @@ -53376,7 +53376,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """CBS-QB3 GA 1D-HR Aaron Vandeputte 2010""", - longDesc = + longDesc = """ """, @@ -53385,7 +53385,7 @@ entry( index = 2397, label = "S2d-S", - group = + group = """ 1 * S2d u0 {2,D} 2 S u0 {1,D} @@ -53397,7 +53397,7 @@ S298 = (54.27,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -53406,7 +53406,7 @@ entry( index = 2398, label = "S2d-O", - group = + group = """ 1 * S2d u0 {2,D} 2 O u0 {1,D} @@ -53418,7 +53418,7 @@ S298 = (50.87,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -53427,13 +53427,13 @@ entry( index = 2399, label = "S2s", - group = + group = """ 1 * S2s u0 """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -53442,7 +53442,7 @@ entry( index = 2400, label = "S2s-HH", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 H u0 {1,S} @@ -53455,7 +53455,7 @@ S298 = (50.53,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -53464,7 +53464,7 @@ entry( index = 2401, label = "S2s-CH", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 C u0 {1,S} @@ -53472,7 +53472,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -53481,7 +53481,7 @@ entry( index = 2402, label = "S2s-CsH", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 Cs u0 {1,S} @@ -53494,7 +53494,7 @@ S298 = (28.75,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -53503,7 +53503,7 @@ entry( index = 2403, label = "S2s-CdH", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 Cd u0 {1,S} @@ -53516,7 +53516,7 @@ S298 = (27.69,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -53525,7 +53525,7 @@ entry( index = 2404, label = "S2s-CtH", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 Ct u0 {1,S} @@ -53538,7 +53538,7 @@ S298 = (23.31,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -53547,7 +53547,7 @@ entry( index = 2405, label = "S2s-CbH", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 Cb u0 {1,S} @@ -53560,7 +53560,7 @@ S298 = (24.34,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -53569,7 +53569,7 @@ entry( index = 2406, label = "S2s-(C=O)H", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 CO u0 {1,S} {4,D} @@ -53583,7 +53583,7 @@ S298 = (23.19,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -53592,7 +53592,7 @@ entry( index = 2407, label = "S2s-(C=S2d)H", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 CS u0 {1,S} {4,D} @@ -53606,7 +53606,7 @@ S298 = (27.28,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -53615,7 +53615,7 @@ entry( index = 2408, label = "S2s-SH", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 S ux {1,S} @@ -53623,7 +53623,7 @@ """, thermo = 'S2s-S2sH', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -53632,7 +53632,7 @@ entry( index = 2409, label = "S2s-S2sH", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 S2s u0 {1,S} @@ -53645,7 +53645,7 @@ S298 = (32.51,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -53654,7 +53654,7 @@ entry( index = 2410, label = "S2s-S_DeH", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 [S4d,S6d,S6dd] u0 {1,S} @@ -53667,7 +53667,7 @@ S298 = (28.52,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -53676,7 +53676,7 @@ entry( index = 2411, label = "S2s-S4scH", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 S4sc u0 {1,S} @@ -53689,7 +53689,7 @@ S298 = (101.365,'J/(mol*K)','+|-',0.835278), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -53700,7 +53700,7 @@ entry( index = 2412, label = "S2s-SS", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 S ux {1,S} @@ -53708,7 +53708,7 @@ """, thermo = 'S2s-SsSs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -53717,7 +53717,7 @@ entry( index = 2413, label = "S2s-SsSs", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 S2s u0 {1,S} @@ -53730,7 +53730,7 @@ S298 = (9.13,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -53739,7 +53739,7 @@ entry( index = 2414, label = "S2s-SO", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 S ux {1,S} @@ -53747,7 +53747,7 @@ """, thermo = 'S2s-S2O', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -53756,7 +53756,7 @@ entry( index = 2415, label = "S2s-S2O", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 S2s ux {1,S} @@ -53769,7 +53769,7 @@ S298 = (10.55,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -53778,7 +53778,7 @@ entry( index = 2416, label = "S2s-S4O", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 [S4s,S4d,S4b,S4t] ux {1,S} @@ -53791,7 +53791,7 @@ S298 = (5.79,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -53800,7 +53800,7 @@ entry( index = 2417, label = "S2s-S6O", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 [S6s,S6d,S6dd,S6t,S6td] ux {1,S} @@ -53813,7 +53813,7 @@ S298 = (0.9,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -53822,7 +53822,7 @@ entry( index = 2418, label = "S2s-SC", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 S ux {1,S} @@ -53830,7 +53830,7 @@ """, thermo = 'S2s-S2sC', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -53839,7 +53839,7 @@ entry( index = 2419, label = "S2s-S2sC", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 S2s u0 {1,S} @@ -53847,7 +53847,7 @@ """, thermo = 'S2s-S2sCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -53856,7 +53856,7 @@ entry( index = 2420, label = "S2s-S2sCs", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 S2s u0 {1,S} @@ -53869,7 +53869,7 @@ S298 = (6.93,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -53878,7 +53878,7 @@ entry( index = 2421, label = "S2s-S2sCd", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 S2s u0 {1,S} @@ -53891,7 +53891,7 @@ S298 = (7.45,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -53900,7 +53900,7 @@ entry( index = 2422, label = "S2s-S2sCt", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 S2s u0 {1,S} @@ -53913,7 +53913,7 @@ S298 = (4.54,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -53922,7 +53922,7 @@ entry( index = 2423, label = "S2s-S2sCb", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 S2s u0 {1,S} @@ -53935,7 +53935,7 @@ S298 = (4.18,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -53944,7 +53944,7 @@ entry( index = 2424, label = "S2s-S46C", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 [S4s,S4d,S4b,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} @@ -53957,7 +53957,7 @@ S298 = (5.39,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ """, @@ -53966,7 +53966,7 @@ entry( index = 2425, label = "S2s-CC", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 C u0 {1,S} @@ -53974,7 +53974,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -53983,7 +53983,7 @@ entry( index = 2426, label = "S2s-CsCs", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 Cs u0 {1,S} @@ -53996,7 +53996,7 @@ S298 = (1.98,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54005,7 +54005,7 @@ entry( index = 2427, label = "S2s-CsCd", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 Cs u0 {1,S} @@ -54018,7 +54018,7 @@ S298 = (1.68,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54027,7 +54027,7 @@ entry( index = 2428, label = "S2s-Cs(C=O)", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 CO u0 {1,S} {4,D} @@ -54041,7 +54041,7 @@ S298 = (-5.22,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54050,7 +54050,7 @@ entry( index = 2429, label = "S2s-CsCt", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 Cs u0 {1,S} @@ -54063,7 +54063,7 @@ S298 = (-0.51,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54072,7 +54072,7 @@ entry( index = 2430, label = "S2s-CsCb", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 Cs u0 {1,S} @@ -54085,7 +54085,7 @@ S298 = (-0.49,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54094,7 +54094,7 @@ entry( index = 2431, label = "S2s-CdCd", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 Cd u0 {1,S} @@ -54107,7 +54107,7 @@ S298 = (3.65,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54116,7 +54116,7 @@ entry( index = 2432, label = "S2s-CdCt", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 Cd u0 {1,S} @@ -54129,7 +54129,7 @@ S298 = (-0.53,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54138,7 +54138,7 @@ entry( index = 2433, label = "S2s-CdCb", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 Cd u0 {1,S} @@ -54151,7 +54151,7 @@ S298 = (0.31,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54160,7 +54160,7 @@ entry( index = 2434, label = "S2s-CtCt", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 Ct u0 {1,S} @@ -54173,7 +54173,7 @@ S298 = (0.47,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54182,7 +54182,7 @@ entry( index = 2435, label = "S2s-CtCb", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 Ct u0 {1,S} @@ -54195,7 +54195,7 @@ S298 = (-3.81,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54204,7 +54204,7 @@ entry( index = 2436, label = "S2s-CbCb", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 Cb u0 {1,S} @@ -54217,7 +54217,7 @@ S298 = (-2.38,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54226,7 +54226,7 @@ entry( index = 2437, label = "S2s-(C=S2d)Cs", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 CS u0 {1,S} {4,D} @@ -54240,7 +54240,7 @@ S298 = (2.06,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54249,7 +54249,7 @@ entry( index = 2438, label = "S2s-(C=S2d)(C=S2d)", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 CS u0 {1,S} {4,D} @@ -54264,7 +54264,7 @@ S298 = (3.36,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54273,7 +54273,7 @@ entry( index = 2439, label = "S2s-(C=S2d)Cmb", - group = + group = """ 1 * S2s u0 {2,S} {3,S} 2 CS u0 {1,S} {4,D} @@ -54287,7 +54287,7 @@ S298 = (0.91,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54296,7 +54296,7 @@ entry( index = 2440, label = "S2s-OH", - group = + group = """ 1 * S2s u0 p2 {2,S} {3,S} 2 O ux {1,S} @@ -54309,7 +54309,7 @@ S298 = (30.8,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54318,7 +54318,7 @@ entry( index = 2441, label = "S2s-OO", - group = + group = """ 1 * S2s u0 p2 {2,S} {3,S} 2 O ux {1,S} @@ -54331,7 +54331,7 @@ S298 = (8.53,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54340,7 +54340,7 @@ entry( index = 2442, label = "S2s-OC", - group = + group = """ 1 * S2s u0 p2 {2,S} {3,S} 2 O ux {1,S} @@ -54348,7 +54348,7 @@ """, thermo = 'S2s-OCs', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -54357,7 +54357,7 @@ entry( index = 2443, label = "S2s-OCs", - group = + group = """ 1 * S2s u0 p2 {2,S} {3,S} 2 O ux {1,S} @@ -54370,7 +54370,7 @@ S298 = (6.38,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54379,13 +54379,13 @@ entry( index = 2444, label = "S4dd", - group = + group = """ 1 * S4dd u0 """, thermo = 'S4dd-OdOd', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -54394,7 +54394,7 @@ entry( index = 2445, label = "S4dd-OdOd", - group = + group = """ 1 * S4dd u0 p1 {2,D} {3,D} 2 O2d ux p2 {1,D} @@ -54407,7 +54407,7 @@ S298 = (60.73,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54416,7 +54416,7 @@ entry( index = 2446, label = "S4dd-CdOd", - group = + group = """ 1 * S4dd u0 p1 {2,D} {3,D} 2 C ux {1,D} @@ -54429,7 +54429,7 @@ S298 = (4.78,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54438,7 +54438,7 @@ entry( index = 2447, label = "S4dd-CdCd", - group = + group = """ 1 * S4dd u0 p1 {2,D} {3,D} 2 C ux {1,D} @@ -54451,7 +54451,7 @@ S298 = (-51.68,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54460,7 +54460,7 @@ entry( index = 2448, label = "S4dd-OdSd", - group = + group = """ 1 * S4dd u0 p1 {2,D} {3,D} 2 O ux {1,D} @@ -54468,7 +54468,7 @@ """, thermo = 'S4dd-OdS4d', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -54477,7 +54477,7 @@ entry( index = 2449, label = "S4dd-OdS4d", - group = + group = """ 1 * S4dd u0 p1 {2,D} {3,D} 2 O ux {1,D} @@ -54490,7 +54490,7 @@ S298 = (24.93,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54499,7 +54499,7 @@ entry( index = 2450, label = "S4dd-OdS6d", - group = + group = """ 1 * S4dd u0 p1 {2,D} {3,D} 2 O ux {1,D} @@ -54512,7 +54512,7 @@ S298 = (63.4,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54521,7 +54521,7 @@ entry( index = 2451, label = "S4dd-O2dS2d", - group = + group = """ 1 * S4dd u0 p1 c0 {2,D} {3,D} 2 O2d u0 {1,D} @@ -54534,7 +54534,7 @@ S298 = (39.2889,'J/(mol*K)','+|-',2.08819), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -54545,7 +54545,7 @@ entry( index = 2452, label = "S4dd-SdCd", - group = + group = """ 1 * S4dd u0 p1 {2,D} {3,D} 2 C ux {1,D} @@ -54553,7 +54553,7 @@ """, thermo = 'S4dd-S46dCd', shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -54562,7 +54562,7 @@ entry( index = 2453, label = "S4dd-S2dCd", - group = + group = """ 1 * S4dd u0 p1 {2,D} {3,D} 2 C ux {1,D} @@ -54575,7 +54575,7 @@ S298 = (-49.24,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -54584,7 +54584,7 @@ entry( index = 2454, label = "S4dd-S46dCd", - group = + group = """ 1 * S4dd u0 p1 {2,D} {3,D} 2 C ux {1,D} @@ -54597,7 +54597,7 @@ S298 = (13.93,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54606,13 +54606,13 @@ entry( index = 2455, label = "S4d", - group = + group = """ 1 * S4d u0 """, thermo = 'S4d-Od', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -54621,14 +54621,14 @@ entry( index = 2456, label = "S4d-Od", - group = + group = """ 1 * S4d u0 p1 {2,D} 2 O2d ux {1,D} """, thermo = 'S4d-OdCC', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -54637,7 +54637,7 @@ entry( index = 2457, label = "S4d-OdHH", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d ux {1,D} @@ -54651,7 +54651,7 @@ S298 = (39.44,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -54660,7 +54660,7 @@ entry( index = 2458, label = "S4d-OdCC", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -54669,7 +54669,7 @@ """, thermo = 'S4d-OdCsCs', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis @@ -54679,7 +54679,7 @@ entry( index = 2459, label = "S4d-OdCsCs", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -54693,7 +54693,7 @@ S298 = (9.7,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54702,7 +54702,7 @@ entry( index = 2460, label = "S4d-OdCdCd", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -54716,7 +54716,7 @@ S298 = (17.34,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54725,7 +54725,7 @@ entry( index = 2461, label = "S4d-OdCH", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d ux {1,D} @@ -54734,7 +54734,7 @@ """, thermo = 'S4d-OdCsH', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis @@ -54744,7 +54744,7 @@ entry( index = 2462, label = "S4d-OdCsH", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d ux {1,D} @@ -54758,7 +54758,7 @@ S298 = (31.86,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54767,7 +54767,7 @@ entry( index = 2463, label = "S4d-OdCdH", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d ux {1,D} @@ -54781,7 +54781,7 @@ S298 = (37.66,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54790,7 +54790,7 @@ entry( index = 2464, label = "S4d-OdCS", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d ux {1,D} @@ -54804,7 +54804,7 @@ S298 = (16.13,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54813,7 +54813,7 @@ entry( index = 2465, label = "S4d-OdCO", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d ux {1,D} @@ -54822,7 +54822,7 @@ """, thermo = 'S4d-OdOsCs', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -54831,7 +54831,7 @@ entry( index = 2466, label = "S4d-OdOsCs", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d ux {1,D} @@ -54845,7 +54845,7 @@ S298 = (12.6,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54854,7 +54854,7 @@ entry( index = 2467, label = "S4d-OdOsCd", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d ux {1,D} @@ -54868,7 +54868,7 @@ S298 = (15.92,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54877,7 +54877,7 @@ entry( index = 2468, label = "S4d-OdOO", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d ux {1,D} @@ -54891,7 +54891,7 @@ S298 = (10.96,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54900,7 +54900,7 @@ entry( index = 2469, label = "S4d-OdOH", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d ux {1,D} @@ -54914,7 +54914,7 @@ S298 = (35.22,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54923,7 +54923,7 @@ entry( index = 2470, label = "S4d-OdOS", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d ux {1,D} @@ -54937,7 +54937,7 @@ S298 = (17.5,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54946,7 +54946,7 @@ entry( index = 2471, label = "S4d-OdSS", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d ux {1,D} @@ -54960,7 +54960,7 @@ S298 = (23.27,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54969,7 +54969,7 @@ entry( index = 2472, label = "S4d-OdSH", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 O2d ux {1,D} @@ -54983,7 +54983,7 @@ S298 = (39.74,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -54992,14 +54992,14 @@ entry( index = 2473, label = "S4d-Cd", - group = + group = """ 1 * S4d u0 p1 {2,D} 2 C ux {1,D} """, thermo = 'S4d-CdCC', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -55008,7 +55008,7 @@ entry( index = 2474, label = "S4d-CdCC", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 C ux {1,D} @@ -55022,7 +55022,7 @@ S298 = (-29.43,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55031,7 +55031,7 @@ entry( index = 2475, label = "S4d-CdCH", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 C ux {1,D} @@ -55045,7 +55045,7 @@ S298 = (-20.06,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55054,7 +55054,7 @@ entry( index = 2476, label = "S4d-CdHH", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 C ux {1,D} @@ -55068,7 +55068,7 @@ S298 = (1.02,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55077,7 +55077,7 @@ entry( index = 2477, label = "S4d-CdOC", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 C ux {1,D} @@ -55091,7 +55091,7 @@ S298 = (-41.43,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55100,7 +55100,7 @@ entry( index = 2478, label = "S4d-CdOH", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 C ux {1,D} @@ -55114,7 +55114,7 @@ S298 = (-18.81,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55123,14 +55123,14 @@ entry( index = 2479, label = "S4d-Sd", - group = + group = """ 1 * S4d u0 p1 {2,D} 2 S ux {1,D} """, thermo = 'S4d-SdOC', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -55139,7 +55139,7 @@ entry( index = 2480, label = "S4d-SdOC", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 S ux {1,D} @@ -55153,7 +55153,7 @@ S298 = (-38.29,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55162,7 +55162,7 @@ entry( index = 2481, label = "S4d-SdOH", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 S ux {1,D} @@ -55176,7 +55176,7 @@ S298 = (-16.74,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55185,7 +55185,7 @@ entry( index = 2482, label = "S4d-SdCH", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 S ux {1,D} @@ -55199,7 +55199,7 @@ S298 = (24.87,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55208,7 +55208,7 @@ entry( index = 2483, label = "S4d-SdSC", - group = + group = """ 1 * S4d u0 p1 {2,D} {3,S} {4,S} 2 S ux {1,D} @@ -55222,7 +55222,7 @@ S298 = (-36.46,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55231,13 +55231,13 @@ entry( index = 2484, label = "S4s", - group = + group = """ 1 * S4s u0 """, thermo = 'S4s-CCCH', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " Couldn't converge these geometries to calculate values and so I copied the S6s values that seem similarly unfavorable @@ -55247,7 +55247,7 @@ entry( index = 2485, label = "S4s-OCCH", - group = + group = """ 1 * S4s u0 p1 {2,S} {3,S} {4,S} {5,S} 2 O ux {1,S} @@ -55262,7 +55262,7 @@ S298 = (-21.17,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -55271,7 +55271,7 @@ entry( index = 2486, label = "S4s-CCCH", - group = + group = """ 1 * S4s u0 p1 {2,S} {3,S} {4,S} {5,S} 2 C ux {1,S} @@ -55286,7 +55286,7 @@ S298 = (-10.57,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55295,7 +55295,7 @@ entry( index = 2487, label = "S4s-OOCC", - group = + group = """ 1 * S4s u0 p1 {2,S} {3,S} {4,S} {5,S} 2 O ux {1,S} @@ -55310,7 +55310,7 @@ S298 = (-46.41,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -55319,7 +55319,7 @@ entry( index = 2488, label = "S4s-SOCH", - group = + group = """ 1 * S4s u0 p1 {2,S} {3,S} {4,S} {5,S} 2 S ux {1,S} @@ -55334,7 +55334,7 @@ S298 = (-10.63,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55343,7 +55343,7 @@ entry( index = 2489, label = "S4s-SOOH", - group = + group = """ 1 * S4s u0 p1 {2,S} {3,S} {4,S} {5,S} 2 S ux {1,S} @@ -55358,7 +55358,7 @@ S298 = (-46.41,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -55367,13 +55367,13 @@ entry( index = 2490, label = "S4t", - group = + group = """ 1 * S4t u0 """, thermo = 'S4t-CtC', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -55382,7 +55382,7 @@ entry( index = 2491, label = "S4t-CtC", - group = + group = """ 1 * S4t u0 p1 {2,T} {3,S} 2 C ux {1,T} @@ -55395,7 +55395,7 @@ S298 = (45.08,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55404,7 +55404,7 @@ entry( index = 2492, label = "S4t-CtH", - group = + group = """ 1 * S4t u0 p1 {2,T} {3,S} 2 C ux {1,T} @@ -55417,7 +55417,7 @@ S298 = (66.64,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55426,7 +55426,7 @@ entry( index = 2493, label = "S4t-CtO", - group = + group = """ 1 * S4t u0 p1 {2,T} {3,S} 2 C ux {1,T} @@ -55439,7 +55439,7 @@ S298 = (46.32,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55448,13 +55448,13 @@ entry( index = 2494, label = "S6s", - group = + group = """ 1 * S6s u0 """, thermo = 'S6s-CCCCCH', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -55463,7 +55463,7 @@ entry( index = 2495, label = "S6s-CCCCCH", - group = + group = """ 1 * S6s u0 p0 {2,S} {3,S} {4,S} {5,S} {6,S} {7,S} 2 C ux {1,S} @@ -55480,7 +55480,7 @@ S298 = (-111.16,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " Calculated at CBS-QB3, June 2017 @@ -55490,7 +55490,7 @@ entry( index = 2496, label = "S6s-OCCCCH", - group = + group = """ 1 * S6s u0 p0 {2,S} {3,S} {4,S} {5,S} {6,S} {7,S} 2 O ux {1,S} @@ -55507,7 +55507,7 @@ S298 = (-90.21,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55516,7 +55516,7 @@ entry( index = 2497, label = "S6s-SOOCCH", - group = + group = """ 1 * S6s u0 p0 {2,S} {3,S} {4,S} {5,S} {6,S} {7,S} 2 S ux {1,S} @@ -55533,7 +55533,7 @@ S298 = (-66.41,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " Calculated at CBS-QB3, June 2017 @@ -55543,13 +55543,13 @@ entry( index = 2498, label = "S6d", - group = + group = """ 1 * S6d u0 """, thermo = 'S6d-OdCCCH', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -55558,7 +55558,7 @@ entry( index = 2499, label = "S6d-OdOCCH", - group = + group = """ 1 * S6d u0 p0 {2,S} {3,S} {4,S} {5,D} {6,S} 2 O ux {1,S} @@ -55574,7 +55574,7 @@ S298 = (-25.46,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55583,7 +55583,7 @@ entry( index = 2500, label = "S6d-OdCCCH", - group = + group = """ 1 * S6d u0 p0 {2,S} {3,S} {4,S} {5,D} {6,S} 2 C ux {1,S} @@ -55599,7 +55599,7 @@ S298 = (-37.87,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2018""", - longDesc = + longDesc = """ " """, @@ -55608,13 +55608,13 @@ entry( index = 2501, label = "S6dd", - group = + group = """ 1 * S6dd u0 """, thermo = 'S6dd-OdOd', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -55623,7 +55623,7 @@ entry( index = 2502, label = "S6dd-OdOd", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} 2 O2d ux {1,D} @@ -55631,7 +55631,7 @@ """, thermo = 'S6dd-OdOdCC', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -55640,7 +55640,7 @@ entry( index = 2503, label = "S6dd-OdOdHH", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55655,7 +55655,7 @@ S298 = (61.76,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55664,7 +55664,7 @@ entry( index = 2504, label = "S6dd-OdOdCC", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55674,7 +55674,7 @@ """, thermo = 'S6dd-OdOdCsCs', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis @@ -55684,7 +55684,7 @@ entry( index = 2505, label = "S6dd-OdOdCsCs", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55699,7 +55699,7 @@ S298 = (1.03,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55708,7 +55708,7 @@ entry( index = 2506, label = "S6dd-OdOdCdCd", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55723,7 +55723,7 @@ S298 = (5.39,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55732,7 +55732,7 @@ entry( index = 2507, label = "S6dd-OdOdCH", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55742,7 +55742,7 @@ """, thermo = 'S6dd-OdOdCsH', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis @@ -55752,7 +55752,7 @@ entry( index = 2508, label = "S6dd-OdOdCsH", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55767,7 +55767,7 @@ S298 = (32.2,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55776,7 +55776,7 @@ entry( index = 2509, label = "S6dd-OdOdCdH", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55791,7 +55791,7 @@ S298 = (34.66,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55800,7 +55800,7 @@ entry( index = 2510, label = "S6dd-OdOdCS", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55815,7 +55815,7 @@ S298 = (12.81,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55824,7 +55824,7 @@ entry( index = 2511, label = "S6dd-OdOdCO", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55834,7 +55834,7 @@ """, thermo = 'S6dd-OdOdCsOs', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " Inferred from a least squares fit from 40 species mostly calculated at cbsqb3, 4/2017, Ryan Gillis @@ -55844,7 +55844,7 @@ entry( index = 2512, label = "S6dd-OdOdCsOs", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55859,7 +55859,7 @@ S298 = (9.6,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55868,7 +55868,7 @@ entry( index = 2513, label = "S6dd-OdOdCdOs", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55883,7 +55883,7 @@ S298 = (11.82,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55892,7 +55892,7 @@ entry( index = 2514, label = "S6dd-OdOdOO", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55907,7 +55907,7 @@ S298 = (15.1,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55916,7 +55916,7 @@ entry( index = 2515, label = "S6dd-OdOdOH", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55931,7 +55931,7 @@ S298 = (40.9,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55940,7 +55940,7 @@ entry( index = 2516, label = "S6dd-OdOdOS", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55955,7 +55955,7 @@ S298 = (21.78,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55964,7 +55964,7 @@ entry( index = 2517, label = "S6dd-OdOdSS", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -55979,7 +55979,7 @@ S298 = (24.66,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -55988,7 +55988,7 @@ entry( index = 2518, label = "S6dd-OdOdSH", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d ux {1,D} @@ -56003,7 +56003,7 @@ S298 = (44.42,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56012,7 +56012,7 @@ entry( index = 2519, label = "S6dd-OdCd", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} 2 O2d u0 {1,D} @@ -56020,7 +56020,7 @@ """, thermo = 'S6dd-OdCdCC', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -56029,7 +56029,7 @@ entry( index = 2520, label = "S6dd-OdCdCC", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d u0 {1,D} @@ -56044,7 +56044,7 @@ S298 = (-29.64,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56053,7 +56053,7 @@ entry( index = 2521, label = "S6dd-OdCdCH", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d u0 {1,D} @@ -56068,7 +56068,7 @@ S298 = (-21.89,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56077,7 +56077,7 @@ entry( index = 2522, label = "S6dd-OdCdOC", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d u0 {1,D} @@ -56092,7 +56092,7 @@ S298 = (-44.17,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56101,7 +56101,7 @@ entry( index = 2523, label = "S6dd-OdCdOO", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d u0 {1,D} @@ -56116,7 +56116,7 @@ S298 = (-37.31,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56125,7 +56125,7 @@ entry( index = 2524, label = "S6dd-OdCdOH", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d u0 {1,D} @@ -56140,7 +56140,7 @@ S298 = (-13.94,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56149,7 +56149,7 @@ entry( index = 2525, label = "S6dd-OdCdSH", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d u0 {1,D} @@ -56164,7 +56164,7 @@ S298 = (-5.77,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56173,7 +56173,7 @@ entry( index = 2526, label = "S6dd-OdCdOS", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d u0 {1,D} @@ -56188,7 +56188,7 @@ S298 = (-28.94,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56197,7 +56197,7 @@ entry( index = 2527, label = "S6dd-CdCd", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} 2 C ux {1,D} @@ -56205,7 +56205,7 @@ """, thermo = 'S6dd-CdCdCC', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -56214,7 +56214,7 @@ entry( index = 2528, label = "S6dd-CdCdCC", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 C ux {1,D} @@ -56229,7 +56229,7 @@ S298 = (-104.28,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56238,7 +56238,7 @@ entry( index = 2529, label = "S6dd-CdCdCH", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 C ux {1,D} @@ -56253,7 +56253,7 @@ S298 = (-73.49,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56262,7 +56262,7 @@ entry( index = 2530, label = "S6dd-CdCdOC", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 C ux {1,D} @@ -56277,7 +56277,7 @@ S298 = (-98.33,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56286,7 +56286,7 @@ entry( index = 2531, label = "S6dd-OdSd", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} 2 O2d u0 {1,D} @@ -56294,7 +56294,7 @@ """, thermo = 'S6dd-OdSdOC', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -56303,7 +56303,7 @@ entry( index = 2532, label = "S6dd-OdSdOC", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d u0 {1,D} @@ -56318,7 +56318,7 @@ S298 = (-43.9,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56327,7 +56327,7 @@ entry( index = 2533, label = "S6dd-OdSdOH", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d u0 {1,D} @@ -56342,7 +56342,7 @@ S298 = (-11.85,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56351,7 +56351,7 @@ entry( index = 2534, label = "S6dd-OdSdCH", - group = + group = """ 1 * S6dd u0 p0 {2,D} {3,D} {4,S} {5,S} 2 O2d u0 {1,D} @@ -56366,7 +56366,7 @@ S298 = (-20.03,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56375,13 +56375,13 @@ entry( index = 2535, label = "S6ddd", - group = + group = """ 1 * S6ddd u0 """, thermo = 'S6ddd-OdXdXd', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -56390,7 +56390,7 @@ entry( index = 2536, label = "S6ddd-OdOdOd", - group = + group = """ 1 * S6ddd u0 p0 {2,D} {3,D} {4,D} 2 O2d ux {1,D} @@ -56404,7 +56404,7 @@ S298 = (61.47,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56413,7 +56413,7 @@ entry( index = 2537, label = "S6ddd-OdOdXd", - group = + group = """ 1 * S6ddd u0 p0 {2,D} {3,D} {4,D} 2 O2d ux {1,D} @@ -56427,7 +56427,7 @@ S298 = (14.06,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56436,7 +56436,7 @@ entry( index = 2538, label = "S6ddd-OdXdXd", - group = + group = """ 1 * S6ddd u0 p0 {2,D} {3,D} {4,D} 2 O2d ux {1,D} @@ -56450,7 +56450,7 @@ S298 = (-36.84,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56459,13 +56459,13 @@ entry( index = 2539, label = "S6t", - group = + group = """ 1 * S6t u0 """, thermo = 'S6t-CtCCC', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -56474,7 +56474,7 @@ entry( index = 2540, label = "S6t-CtCCC", - group = + group = """ 1 * S6t u0 p0 {2,T} {3,S} {4,S} {5,S} 2 C ux {1,T} @@ -56489,7 +56489,7 @@ S298 = (41.24,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56498,7 +56498,7 @@ entry( index = 2541, label = "S6t-CtHHH", - group = + group = """ 1 * S6t u0 p0 {2,T} {3,S} {4,S} {5,S} 2 C ux {1,T} @@ -56513,7 +56513,7 @@ S298 = (67.32,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56522,7 +56522,7 @@ entry( index = 2542, label = "S6t-CtOCC", - group = + group = """ 1 * S6t u0 p0 {2,T} {3,S} {4,S} {5,S} 2 C ux {1,T} @@ -56537,7 +56537,7 @@ S298 = (-13.95,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56546,7 +56546,7 @@ entry( index = 2543, label = "S6t-CtOCH", - group = + group = """ 1 * S6t u0 p0 {2,T} {3,S} {4,S} {5,S} 2 C ux {1,T} @@ -56561,7 +56561,7 @@ S298 = (17.2,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56570,13 +56570,13 @@ entry( index = 2544, label = "S6td", - group = + group = """ 1 * S6td u0 """, thermo = 'S6td-CtCdC', shortDesc = """Sulfur/Oxygen Extension, Ryan Gillis""", - longDesc = + longDesc = """ " """, @@ -56585,7 +56585,7 @@ entry( index = 2545, label = "S6td-CtCdC", - group = + group = """ 1 * S6td u0 p0 {2,T} {3,D} {4,S} 2 C ux {1,T} @@ -56599,7 +56599,7 @@ S298 = (-7.14,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56608,7 +56608,7 @@ entry( index = 2546, label = "S6td-CtOdC", - group = + group = """ 1 * S6td u0 p0 {2,T} {3,D} {4,S} 2 C ux {1,T} @@ -56622,7 +56622,7 @@ S298 = (42.23,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56631,7 +56631,7 @@ entry( index = 2547, label = "S6td-CtOdH", - group = + group = """ 1 * S6td u0 p0 {2,T} {3,D} {4,S} 2 C ux {1,T} @@ -56645,7 +56645,7 @@ S298 = (72.22,'cal/(mol*K)'), ), shortDesc = """RMG-type entries for Sulfur Groups, based on quantum calculations perfomred by Vandeputte (2011), Gillis, Class (2013), and Bozzelli, refit by Ryan Gillis in 2019""", - longDesc = + longDesc = """ " """, @@ -56654,7 +56654,7 @@ entry( index = 2548, label = "Cl1s", - group = + group = """ 1 * Cl1s u0 """, @@ -56665,7 +56665,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """Dummy Chlorine group""", - longDesc = + longDesc = """ Dummy group for singly-bonded chlorine. Benson groups for chloroalkanes already account for Cl in the Carbon-centered groups. """, @@ -56674,7 +56674,7 @@ entry( index = 2549, label = "Br1s", - group = + group = """ 1 * Br1s u0 """, @@ -56685,7 +56685,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """Dummy Bromine group""", - longDesc = + longDesc = """ Dummy group for singly-bonded bromine. Benson groups for chloroalkanes already account for Br in the Carbon-centered groups. """, @@ -56694,7 +56694,7 @@ entry( index = 2550, label = "F1s", - group = + group = """ 1 * F1s u0 """, @@ -56705,7 +56705,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """Dummy Fluorine group""", - longDesc = + longDesc = """ Dummy group for singly-bonded fluroine. Benson groups for chloroalkanes already account for F in the Carbon-centered groups. """, @@ -56714,7 +56714,7 @@ entry( index = 2551, label = "I1s", - group = + group = """ 1 * I1s u0 """, @@ -56725,7 +56725,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """Dummy Iodine group""", - longDesc = + longDesc = """ Dummy group for singly-bonded iodine. Benson groups for iodoalkanes already account for I in the Carbon-centered groups. @@ -56735,13 +56735,13 @@ entry( index = 2552, label = "N", - group = + group = """ 1 * N u0 """, thermo = 'N3s-CsCsCs', shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -56750,7 +56750,7 @@ entry( index = 2553, label = "N5sc-HHHN", - group = + group = """ 1 * N5sc u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} @@ -56765,7 +56765,7 @@ S298 = (54.1744,'cal/(mol*K)','+|-',4.5509), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -56776,7 +56776,7 @@ entry( index = 2554, label = "N5sc-HHNN", - group = + group = """ 1 * N5sc u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} @@ -56791,7 +56791,7 @@ S298 = (31.5519,'cal/(mol*K)','+|-',3.8276), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -56802,7 +56802,7 @@ entry( index = 2555, label = "N5sc-HHNO", - group = + group = """ 1 * N5sc u0 {2,S} {3,S} {4,S} {5,S} 2 [O2s,O0sc] u0 {1,S} @@ -56817,7 +56817,7 @@ S298 = (32.9555,'cal/(mol*K)','+|-',0.631575), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -56828,7 +56828,7 @@ entry( index = 2556, label = "N5sc-HNNO", - group = + group = """ 1 * N5sc u0 {2,S} {3,S} {4,S} {5,S} 2 [O2s,O0sc] u0 {1,S} @@ -56843,7 +56843,7 @@ S298 = (17.4467,'cal/(mol*K)','+|-',4.0959), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -56854,7 +56854,7 @@ entry( index = 2557, label = "N5sc-HHOO", - group = + group = """ 1 * N5sc u0 {2,S} {3,S} {4,S} {5,S} 2 [O2s,O0sc] u0 {1,S} @@ -56869,7 +56869,7 @@ S298 = (41.3019,'cal/(mol*K)','+|-',3.05785), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -56880,7 +56880,7 @@ entry( index = 2558, label = "N5sc-HNOO", - group = + group = """ 1 * N5sc u0 {2,S} {3,S} {4,S} {5,S} 2 [O2s,O0sc] u0 {1,S} @@ -56895,7 +56895,7 @@ S298 = (20.4312,'cal/(mol*K)','+|-',5.36096), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -56906,7 +56906,7 @@ entry( index = 2559, label = "N5sc-HOOO", - group = + group = """ 1 * N5sc u0 {2,S} {3,S} {4,S} {5,S} 2 [O2s,O0sc] u0 {1,S} @@ -56921,7 +56921,7 @@ S298 = (25.9988,'cal/(mol*K)','+|-',8.89385), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -56932,7 +56932,7 @@ entry( index = 2560, label = "N5sc-CHHO", - group = + group = """ 1 * N5sc u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -56947,7 +56947,7 @@ S298 = (32.9601,'cal/(mol*K)','+|-',1.03123), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -56958,7 +56958,7 @@ entry( index = 2561, label = "N5sc-CHNO", - group = + group = """ 1 * N5sc u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -56973,7 +56973,7 @@ S298 = (16.0271,'cal/(mol*K)','+|-',3.81264), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -56984,7 +56984,7 @@ entry( index = 2562, label = "N5sc-CHOO", - group = + group = """ 1 * N5sc u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -56999,7 +56999,7 @@ S298 = (20.7846,'cal/(mol*K)','+|-',5.49034), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57010,7 +57010,7 @@ entry( index = 2563, label = "N5sc-CCHO", - group = + group = """ 1 * N5sc u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} @@ -57025,7 +57025,7 @@ S298 = (18.1132,'cal/(mol*K)','+|-',4.77905), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57036,13 +57036,13 @@ entry( index = 2564, label = "N1s", - group = + group = """ 1 * N1s u0 p2 """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ Nitrogen with two lone pairs and a single bond """, @@ -57051,7 +57051,7 @@ entry( index = 2565, label = "N1s-H", - group = + group = """ 1 * N1s u0 p2 {2,S} 2 H u0 p0 {1,S} @@ -57063,7 +57063,7 @@ S298 = (43.3053,'cal/(mol*K)'), ), shortDesc = """NH(S)""", - longDesc = + longDesc = """ Data base on species NH(S), source: GRIMech3.0-N """, @@ -57072,7 +57072,7 @@ entry( index = 2566, label = "N1s-Cs", - group = + group = """ 1 * N1s u0 p2 {2,S} 2 Cs u0 p0 {1,S} @@ -57084,7 +57084,7 @@ S298 = (146.117,'J/(mol*K)'), ), shortDesc = """[N]-CH3(S)""", - longDesc = + longDesc = """ Data base on species CH3N(S), source: thermo_DFT_CCSDTF12_BAC level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC @@ -57096,7 +57096,7 @@ entry( index = 2567, label = "N1s-Cd", - group = + group = """ 1 * N1s u0 p2 {2,S} 2 Cd u0 p0 {1,S} @@ -57108,7 +57108,7 @@ S298 = (17.4527,'cal/(mol*K)','+|-',1.47507), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57119,14 +57119,14 @@ entry( index = 2568, label = "N1s-N1s", - group = + group = """ 1 * N1s u0 p2 {2,S} 2 N1s u0 p2 {1,S} """, thermo = 'N1s-H', shortDesc = """[N][N](S)""", - longDesc = + longDesc = """ Pointing to NH(S), so far no better alternative """, @@ -57135,14 +57135,14 @@ entry( index = 2569, label = "N1s-O2s", - group = + group = """ 1 * N1s u0 p2 {2,S} 2 O u0 {1,S} """, thermo = 'N1s-H', shortDesc = """[N]-OH(S)""", - longDesc = + longDesc = """ Pointing to NH(S), so far no better alternative """, @@ -57151,7 +57151,7 @@ entry( index = 2570, label = "N1s-N3s", - group = + group = """ 1 * N1s u0 p2 {2,S} 2 N u0 {1,S} @@ -57163,7 +57163,7 @@ S298 = (23,'cal/(mol*K)'), ), shortDesc = """[N]-NH2(S)""", - longDesc = + longDesc = """ Data base on species H2NN(S), source: Curran thermo library subtracting the N3s-N3sFF group @@ -57174,7 +57174,7 @@ entry( index = 2571, label = "N1dc", - group = + group = """ 1 * N1dc u0 p2 {2,D} 2 R!H ux {1,D} @@ -57186,7 +57186,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -57195,7 +57195,7 @@ entry( index = 2572, label = "N1dc-N5ddc", - group = + group = """ 1 N5ddc u0 {2,D} 2 * N1dc u0 p2 c-1 {1,D} @@ -57207,7 +57207,7 @@ S298 = (10.4792,'J/(mol*K)','+|-',2.08819), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -57218,7 +57218,7 @@ entry( index = 2573, label = "N1sc", - group = + group = """ 1 * N1sc u0 {2,S} {3,S} 2 R ux {1,S} @@ -57226,7 +57226,7 @@ """, thermo = None, shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ Nitrogen with two lone pairs and two single bonds """, @@ -57235,7 +57235,7 @@ entry( index = 2574, label = "N1sc-HN", - group = + group = """ 1 * N1sc u0 {2,S} {3,S} 2 N u0 {1,S} @@ -57248,7 +57248,7 @@ S298 = (4.98596,'cal/(mol*K)','+|-',3.17609), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57260,7 +57260,7 @@ entry( index = 2575, label = "N1sc-NN", - group = + group = """ 1 * N1sc u0 {2,S} {3,S} 2 N u0 {1,S} @@ -57273,7 +57273,7 @@ S298 = (-13.4423,'cal/(mol*K)','+|-',3.36455), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57285,7 +57285,7 @@ entry( index = 2576, label = "N1sc-NO", - group = + group = """ 1 * N1sc u0 {2,S} {3,S} 2 [O2s,O0sc] u0 {1,S} @@ -57298,7 +57298,7 @@ S298 = (-5.73454,'cal/(mol*K)','+|-',6.07722), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57309,7 +57309,7 @@ entry( index = 2577, label = "N1sc-CH", - group = + group = """ 1 * N1sc u0 {2,S} {3,S} 2 C u0 {1,S} @@ -57322,7 +57322,7 @@ S298 = (8.98529,'cal/(mol*K)','+|-',2.13802), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57333,7 +57333,7 @@ entry( index = 2578, label = "N1sc-CN", - group = + group = """ 1 * N1sc u0 {2,S} {3,S} 2 C u0 {1,S} @@ -57346,7 +57346,7 @@ S298 = (-12.944,'cal/(mol*K)','+|-',3.56871), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57357,13 +57357,13 @@ entry( index = 2579, label = "N3s", - group = + group = """ 1 * N3s u0 """, thermo = 'N3s-CsCsCs', shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -57372,7 +57372,7 @@ entry( index = 2580, label = "N3s-HHN", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 N u0 {1,S} @@ -57386,7 +57386,7 @@ S298 = (26.3409,'cal/(mol*K)','+|-',1.42427), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57398,7 +57398,7 @@ entry( index = 2581, label = "N3s-N3dHH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -57412,7 +57412,7 @@ S298 = (27.8814,'cal/(mol*K)','+|-',0.674207), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57424,7 +57424,7 @@ entry( index = 2582, label = "N3s-N3sHH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -57438,7 +57438,7 @@ S298 = (28.5424,'cal/(mol*K)','+|-',0.416259), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57450,7 +57450,7 @@ entry( index = 2583, label = "N3s-HNN", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 N u0 {1,S} @@ -57464,7 +57464,7 @@ S298 = (6.96526,'cal/(mol*K)','+|-',0.479665), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57476,7 +57476,7 @@ entry( index = 2584, label = "N3s-H(NO)(NO)", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 N5dc u0 {1,S} {5,D} @@ -57492,7 +57492,7 @@ S298 = (0.331207,'cal/(mol*K)','+|-',3.41964), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57503,7 +57503,7 @@ entry( index = 2585, label = "N3s-NNN", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 N u0 {1,S} @@ -57517,7 +57517,7 @@ S298 = (-12.9623,'cal/(mol*K)','+|-',1.48235), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57528,7 +57528,7 @@ entry( index = 2586, label = "N3s-HNO", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 [O2s,O0sc] u0 {1,S} @@ -57542,7 +57542,7 @@ S298 = (14.2132,'cal/(mol*K)','+|-',2.97607), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57553,7 +57553,7 @@ entry( index = 2587, label = "N3s-NNO", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 [O2s,O0sc] u0 {1,S} @@ -57567,7 +57567,7 @@ S298 = (-7.26937,'cal/(mol*K)','+|-',3.19586), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57578,7 +57578,7 @@ entry( index = 2588, label = "N3s-HOO", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 [O2s,O0sc] u0 {1,S} @@ -57592,7 +57592,7 @@ S298 = (22.4189,'cal/(mol*K)','+|-',5.94778), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57603,7 +57603,7 @@ entry( index = 2589, label = "N3s-NOO", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 [O2s,O0sc] u0 {1,S} @@ -57617,7 +57617,7 @@ S298 = (1.75182,'cal/(mol*K)','+|-',6.03727), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57628,7 +57628,7 @@ entry( index = 2590, label = "N3s-OOO", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 [O2s,O0sc] u0 {1,S} @@ -57642,7 +57642,7 @@ S298 = (9.0163,'cal/(mol*K)','+|-',9.07181), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57653,7 +57653,7 @@ entry( index = 2591, label = "N3s-CHO", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 C u0 {1,S} @@ -57667,7 +57667,7 @@ S298 = (14.1592,'cal/(mol*K)','+|-',3.13517), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57678,7 +57678,7 @@ entry( index = 2592, label = "N3s-CsHOs", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} @@ -57692,7 +57692,7 @@ S298 = (14.3478,'cal/(mol*K)','+|-',3.13807), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57703,7 +57703,7 @@ entry( index = 2593, label = "N3s-CNN", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 C u0 {1,S} @@ -57717,7 +57717,7 @@ S298 = (-15.5287,'cal/(mol*K)','+|-',1.47188), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57729,7 +57729,7 @@ entry( index = 2594, label = "N3s-CNO", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 C u0 {1,S} @@ -57743,7 +57743,7 @@ S298 = (-7.89173,'cal/(mol*K)','+|-',3.22209), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57754,7 +57754,7 @@ entry( index = 2595, label = "N3s-COO", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 C u0 {1,S} @@ -57768,7 +57768,7 @@ S298 = (0.39157,'cal/(mol*K)','+|-',6.09655), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57779,7 +57779,7 @@ entry( index = 2596, label = "N3s-CCO", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 C u0 {1,S} @@ -57793,7 +57793,7 @@ S298 = (-6.69736,'cal/(mol*K)','+|-',3.90633), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57804,7 +57804,7 @@ entry( index = 2597, label = "N3s-CsCsOs", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} @@ -57818,7 +57818,7 @@ S298 = (-8.10924,'cal/(mol*K)','+|-',3.74377), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57829,7 +57829,7 @@ entry( index = 2598, label = "N3s-CHH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 C u0 {1,S} @@ -57843,7 +57843,7 @@ S298 = (27.1318,'cal/(mol*K)','+|-',1.20968), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57855,7 +57855,7 @@ entry( index = 2599, label = "N3s-CsHH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} @@ -57869,7 +57869,7 @@ S298 = (28.389,'cal/(mol*K)','+|-',1.00211), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57883,7 +57883,7 @@ entry( index = 2600, label = "N3s-CbHH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -57897,7 +57897,7 @@ S298 = (29.71,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -57906,7 +57906,7 @@ entry( index = 2601, label = "N3s-(CO)HH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} {5,D} @@ -57921,7 +57921,7 @@ S298 = (26.3812,'cal/(mol*K)','+|-',1.50645), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57934,7 +57934,7 @@ entry( index = 2602, label = "N3s-CdHH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} @@ -57948,7 +57948,7 @@ S298 = (27.7407,'cal/(mol*K)','+|-',0.879288), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57960,7 +57960,7 @@ entry( index = 2603, label = "N3s-CCH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 C u0 {1,S} @@ -57974,7 +57974,7 @@ S298 = (6.9169,'cal/(mol*K)','+|-',1.90103), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -57985,7 +57985,7 @@ entry( index = 2604, label = "N3s-CsCsH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} @@ -57999,7 +57999,7 @@ S298 = (7.62071,'cal/(mol*K)','+|-',1.98852), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58012,7 +58012,7 @@ entry( index = 2605, label = "N3s-CbCsH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -58026,7 +58026,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -58035,7 +58035,7 @@ entry( index = 2606, label = "N3s-CbCbH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -58049,7 +58049,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -58058,7 +58058,7 @@ entry( index = 2607, label = "N3s-(CO)CsH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} {5,D} @@ -58073,7 +58073,7 @@ S298 = (8.54505,'cal/(mol*K)','+|-',2.39938), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58085,7 +58085,7 @@ entry( index = 2608, label = "N3s-(CO)CbH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} {5,D} @@ -58100,7 +58100,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -58109,7 +58109,7 @@ entry( index = 2609, label = "N3s-(CO)(CO)H", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} {5,D} @@ -58125,7 +58125,7 @@ S298 = (4.20445,'cal/(mol*K)','+|-',3.75571), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58136,7 +58136,7 @@ entry( index = 2610, label = "N3s-(CdCd)CsH", - group = + group = """ 1 * N3s u0 {2,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} {4,S} @@ -58152,7 +58152,7 @@ S298 = (6.77424,'cal/(mol*K)','+|-',1.97668), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58163,7 +58163,7 @@ entry( index = 2611, label = "N3s-CCC", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 C u0 {1,S} @@ -58177,7 +58177,7 @@ S298 = (-13.3686,'cal/(mol*K)','+|-',3.35773), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58188,7 +58188,7 @@ entry( index = 2612, label = "N3s-CsCsCs", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} @@ -58202,7 +58202,7 @@ S298 = (-15.9137,'cal/(mol*K)','+|-',3.0407), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58215,7 +58215,7 @@ entry( index = 2613, label = "N3s-CbCsCs", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -58229,7 +58229,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -58238,7 +58238,7 @@ entry( index = 2614, label = "N3s-(CO)CsCs", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} {5,D} @@ -58253,7 +58253,7 @@ S298 = (-15.0338,'cal/(mol*K)','+|-',3.66079), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58265,7 +58265,7 @@ entry( index = 2615, label = "N3s-(CO)(CO)Cs", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} {5,D} @@ -58276,7 +58276,7 @@ """, thermo = 'N3s-(CO)CsCs', shortDesc = """""", - longDesc = + longDesc = """ """, @@ -58285,7 +58285,7 @@ entry( index = 2616, label = "N3s-(CO)(CO)Cb", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} {5,D} @@ -58301,7 +58301,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -58310,7 +58310,7 @@ entry( index = 2617, label = "N3s-(CdCd)CsCs", - group = + group = """ 1 * N3s u0 {2,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} {4,S} @@ -58326,7 +58326,7 @@ S298 = (-16.9361,'cal/(mol*K)','+|-',4.09216), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58337,7 +58337,7 @@ entry( index = 2618, label = "N3s-NCH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 N u0 {1,S} @@ -58351,7 +58351,7 @@ S298 = (6.56984,'cal/(mol*K)','+|-',1.00166), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58363,7 +58363,7 @@ entry( index = 2619, label = "N3s-N3sCbH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 N3s u0 {1,S} @@ -58377,7 +58377,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -58386,7 +58386,7 @@ entry( index = 2620, label = "N3s-N3sCsH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} @@ -58400,7 +58400,7 @@ S298 = (6.95511,'cal/(mol*K)','+|-',1.06094), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58411,7 +58411,7 @@ entry( index = 2621, label = "N3s-NCC", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 N u0 {1,S} @@ -58425,7 +58425,7 @@ S298 = (-14.5227,'cal/(mol*K)','+|-',2.91142), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58436,7 +58436,7 @@ entry( index = 2622, label = "N3s-NCdCs", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 N u0 {1,S} @@ -58450,7 +58450,7 @@ S298 = (-10.8834,'cal/(mol*K)','+|-',3.56212), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58461,7 +58461,7 @@ entry( index = 2623, label = "N3s-(CdCd)CsN3s", - group = + group = """ 1 * N3s u0 {2,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} {4,S} @@ -58477,7 +58477,7 @@ S298 = (-16.4283,'cal/(mol*K)','+|-',3.53634), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58488,7 +58488,7 @@ entry( index = 2624, label = "N3s-NCsCs", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 N u0 {1,S} @@ -58502,7 +58502,7 @@ S298 = (-7.22677,'cal/(mol*K)','+|-',2.46664), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58514,7 +58514,7 @@ entry( index = 2625, label = "N3s-CsCsN3s", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} @@ -58528,7 +58528,7 @@ S298 = (-15.5187,'cal/(mol*K)','+|-',2.35396), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58539,7 +58539,7 @@ entry( index = 2626, label = "N3s-OsHH", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} @@ -58553,7 +58553,7 @@ S298 = (36.4436,'cal/(mol*K)','+|-',2.98136), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58564,7 +58564,7 @@ entry( index = 2627, label = "N3s-OsHH(Os)", - group = + group = """ 1 * N3s u0 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} {5,S} @@ -58579,7 +58579,7 @@ S298 = (0,'J/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -58588,7 +58588,7 @@ entry( index = 2628, label = "N3s-HHH", - group = + group = """ 1 * N3s u0 p1 c0 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -58602,7 +58602,7 @@ S298 = (192.497,'J/(mol*K)','+|-',1.0441), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -58616,13 +58616,13 @@ entry( index = 2629, label = "N3d", - group = + group = """ 1 * N3d u0 """, thermo = None, shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -58631,7 +58631,7 @@ entry( index = 2630, label = "N3dOd-C", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 O2d u0 {1,D} @@ -58639,7 +58639,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -58648,7 +58648,7 @@ entry( index = 2631, label = "N3dOd-Cs", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 O2d u0 {1,D} @@ -58661,7 +58661,7 @@ S298 = (34.9295,'cal/(mol*K)','+|-',1.19404), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58672,7 +58672,7 @@ entry( index = 2632, label = "N3dOd-Cd", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 O2d u0 {1,D} @@ -58685,7 +58685,7 @@ S298 = (30.8721,'cal/(mol*K)','+|-',1.13773), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58696,7 +58696,7 @@ entry( index = 2633, label = "N3dOd-Ct", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 O2d u0 {1,D} @@ -58709,7 +58709,7 @@ S298 = (31.1965,'cal/(mol*K)','+|-',1.56028), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58720,7 +58720,7 @@ entry( index = 2634, label = "N3dOd-CO", - group = + group = """ 1 * N3d u0 {2,S} {3,D} 2 CO u0 {1,S} {4,D} @@ -58734,7 +58734,7 @@ S298 = (32.4915,'cal/(mol*K)','+|-',1.90584), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58745,7 +58745,7 @@ entry( index = 2635, label = "N3dOd-N", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 O2d u0 {1,D} @@ -58753,7 +58753,7 @@ """, thermo = None, shortDesc = """""", - longDesc = + longDesc = """ """, @@ -58762,7 +58762,7 @@ entry( index = 2636, label = "N3dOd-N3s", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 O2d u0 {1,D} @@ -58775,7 +58775,7 @@ S298 = (31.67,'cal/(mol*K)','+|-',0.616567), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58786,7 +58786,7 @@ entry( index = 2637, label = "N3dOd-N3d", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 O2d u0 {1,D} @@ -58799,7 +58799,7 @@ S298 = (32.8572,'cal/(mol*K)','+|-',0.813057), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58811,7 +58811,7 @@ entry( index = 2638, label = "N3dOd-N5sdtc", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 O2d u0 {1,D} @@ -58824,7 +58824,7 @@ S298 = (32.394,'cal/(mol*K)','+|-',3.07318), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58835,7 +58835,7 @@ entry( index = 2639, label = "N3dOd-N1sc", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 O2d u0 {1,D} @@ -58848,7 +58848,7 @@ S298 = (30.9861,'cal/(mol*K)','+|-',3.29466), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58859,7 +58859,7 @@ entry( index = 2640, label = "N3dOd-O", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 O2d u0 {1,D} @@ -58872,7 +58872,7 @@ S298 = (40.1336,'cal/(mol*K)','+|-',3.02948), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58885,7 +58885,7 @@ entry( index = 2641, label = "N3d-OdOH", - group = + group = """ 1 * N3d u0 {2,S} {3,D} 2 O2s u0 {1,S} {4,S} @@ -58899,7 +58899,7 @@ S298 = (41.2391,'cal/(mol*K)','+|-',4.23114), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58910,7 +58910,7 @@ entry( index = 2642, label = "N3d-HN", - group = + group = """ 1 * N3d u0 {2,S} {3,D} 2 H u0 {1,S} @@ -58923,7 +58923,7 @@ S298 = (24.5152,'cal/(mol*K)','+|-',1.85501), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58936,7 +58936,7 @@ entry( index = 2643, label = "N3d-N3dH", - group = + group = """ 1 * N3d u0 {2,S} {3,D} 2 H u0 {1,S} @@ -58949,7 +58949,7 @@ S298 = (26.1731,'cal/(mol*K)','+|-',0.488953), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58961,7 +58961,7 @@ entry( index = 2644, label = "N3d-NN", - group = + group = """ 1 * N3d u0 {2,S} {3,D} 2 N u0 {1,S} @@ -58974,7 +58974,7 @@ S298 = (6.4678,'cal/(mol*K)','+|-',0.64525), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -58986,7 +58986,7 @@ entry( index = 2645, label = "N3d-N3dN3s", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 N3d u0 {1,D} @@ -58999,7 +58999,7 @@ S298 = (5.79104,'cal/(mol*K)','+|-',0.592832), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59010,7 +59010,7 @@ entry( index = 2646, label = "N3d-NO", - group = + group = """ 1 * N3d u0 {2,S} {3,D} 2 [O2s,O0sc] u0 {1,S} @@ -59023,7 +59023,7 @@ S298 = (13.6426,'cal/(mol*K)','+|-',3.01855), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59034,7 +59034,7 @@ entry( index = 2647, label = "N3d-OC", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 [Cd,Cdd] u0 {1,D} @@ -59042,7 +59042,7 @@ """, thermo = 'N3d-OCd', shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -59051,7 +59051,7 @@ entry( index = 2648, label = "N3d-OCd", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 Cd u0 {1,D} @@ -59064,7 +59064,7 @@ S298 = (7.42378,'cal/(mol*K)','+|-',3.33804), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59075,7 +59075,7 @@ entry( index = 2649, label = "N3d-OCdd", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 Cdd u0 {1,D} @@ -59088,7 +59088,7 @@ S298 = (7.92112,'cal/(mol*K)','+|-',3.56662), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59099,7 +59099,7 @@ entry( index = 2650, label = "N3d-CN", - group = + group = """ 1 * N3d u0 {2,S} {3,D} 2 C u0 {1,S} @@ -59112,7 +59112,7 @@ S298 = (5.10239,'cal/(mol*K)','+|-',1.08973), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59125,7 +59125,7 @@ entry( index = 2651, label = "N3d-N3dCs", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 N3d u0 {1,D} @@ -59138,7 +59138,7 @@ S298 = (7.2059,'cal/(mol*K)','+|-',1.25348), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59150,7 +59150,7 @@ entry( index = 2652, label = "N3d-N3dCs(CsCsCs)", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 * N3d u0 {1,S} {6,D} @@ -59166,7 +59166,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -59175,7 +59175,7 @@ entry( index = 2653, label = "N3d-N3dCs(CsCsH)", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 * N3d u0 {1,S} {6,D} @@ -59191,7 +59191,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -59200,7 +59200,7 @@ entry( index = 2654, label = "N3d-N3dCs(CsHH)", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 * N3d u0 {1,S} {6,D} @@ -59216,7 +59216,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -59225,7 +59225,7 @@ entry( index = 2655, label = "N3d-N3dCs(HHH)", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 * N3d u0 {1,S} {6,D} @@ -59241,7 +59241,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -59250,7 +59250,7 @@ entry( index = 2656, label = "N3d-NC", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 [Cd,Cdd] u0 {1,D} @@ -59263,7 +59263,7 @@ S298 = (-0.87356,'cal/(mol*K)','+|-',2.01059), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59275,7 +59275,7 @@ entry( index = 2657, label = "N3d-N3sCd", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 Cd u0 {1,D} @@ -59288,7 +59288,7 @@ S298 = (-0.354093,'cal/(mol*K)','+|-',1.49056), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59299,7 +59299,7 @@ entry( index = 2658, label = "N3d-N3sCdd", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 Cdd u0 {1,D} @@ -59312,7 +59312,7 @@ S298 = (1.12613,'cal/(mol*K)','+|-',1.94332), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59323,7 +59323,7 @@ entry( index = 2659, label = "N3d-N3dCd", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 Cd u0 {1,D} @@ -59336,7 +59336,7 @@ S298 = (0.360588,'cal/(mol*K)','+|-',1.54962), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59347,7 +59347,7 @@ entry( index = 2660, label = "N3d-N3dCdd", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 Cdd u0 {1,D} @@ -59360,7 +59360,7 @@ S298 = (-0.69919,'cal/(mol*K)','+|-',2.04292), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59371,7 +59371,7 @@ entry( index = 2661, label = "N3d-CC", - group = + group = """ 1 * N3d u0 {2,S} {3,D} 2 C u0 {1,S} @@ -59384,7 +59384,7 @@ S298 = (-0.3765,'cal/(mol*K)','+|-',1.45195), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59395,7 +59395,7 @@ entry( index = 2662, label = "N3d-CdCs", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 [Cd,Cdd] u0 {1,D} @@ -59408,7 +59408,7 @@ S298 = (0.957278,'cal/(mol*K)','+|-',1.24107), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59420,7 +59420,7 @@ entry( index = 2663, label = "N3d-Cd(CsHHH)", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 * N3d u0 {1,S} {6,D} @@ -59436,7 +59436,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -59445,7 +59445,7 @@ entry( index = 2664, label = "N3d-(HH)(HHH)CdCs", - group = + group = """ 1 Cs u0 {3,S} {4,S} {5,S} {6,S} 2 Cd u0 {3,D} {7,S} {8,S} @@ -59463,7 +59463,7 @@ S298 = (-7.07235,'J/(mol*K)','+|-',2.08819), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -59474,7 +59474,7 @@ entry( index = 2665, label = "N3d-Cd(CsCsHH)", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 * N3d u0 {1,S} {6,D} @@ -59490,7 +59490,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -59499,7 +59499,7 @@ entry( index = 2666, label = "N3d-CdH", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 [Cd,Cdd] u0 {1,D} @@ -59512,7 +59512,7 @@ S298 = (20.1695,'cal/(mol*K)','+|-',1.45472), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59524,7 +59524,7 @@ entry( index = 2667, label = "N3d-CddH", - group = + group = """ 1 * N3d u0 {2,D} {3,S} 2 Cdd u0 {1,D} @@ -59537,7 +59537,7 @@ S298 = (20.442,'cal/(mol*K)','+|-',1.93935), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59548,7 +59548,7 @@ entry( index = 2668, label = "N3d-C2dH", - group = + group = """ 1 * N3d u0 p1 c0 {2,S} {3,D} 2 H u0 {1,S} @@ -59561,7 +59561,7 @@ S298 = (102.382,'J/(mol*K)','+|-',1.0441), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -59572,7 +59572,7 @@ entry( index = 2669, label = "N3t", - group = + group = """ 1 * N3t u0 p1 {2,T} 2 R!H u0 {1,T} @@ -59584,7 +59584,7 @@ S298 = (0,'J/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -59593,7 +59593,7 @@ entry( index = 2670, label = "N3t-CtH", - group = + group = """ 1 Ct u0 {2,T} {3,S} 2 * N3t u0 p1 {1,T} @@ -59606,7 +59606,7 @@ S298 = (0,'J/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ Calculated by subtracting the data for the Ct-CtCs group (Ct-Cs STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714) from respective values from thermo_DFT_CCSDTF12_BAC data for the HCN species. """, @@ -59615,7 +59615,7 @@ entry( index = 2671, label = "N3t-N", - group = + group = """ 1 N u0 {2,T} 2 * N3t u0 p1 {1,T} @@ -59627,7 +59627,7 @@ S298 = (52.3996,'cal/(mol*K)','+|-',2.94573), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59639,7 +59639,7 @@ entry( index = 2672, label = "N3t-(O2s)Ct", - group = + group = """ 1 Ct u0 {2,S} {3,T} 2 O2s u0 {1,S} @@ -59652,7 +59652,7 @@ S298 = (-8.12223,'J/(mol*K)','+|-',1.20562), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -59665,7 +59665,7 @@ entry( index = 2673, label = "N3t-(Cs)Ct", - group = + group = """ 1 Ct u0 {2,S} {3,T} 2 Cs u0 {1,S} @@ -59678,7 +59678,7 @@ S298 = (-5.97391,'J/(mol*K)','+|-',2.08819), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression @@ -59689,7 +59689,7 @@ entry( index = 2674, label = "N5dc", - group = + group = """ 1 * N5dc u0 """, @@ -59700,7 +59700,7 @@ S298 = (0,'cal/(mol*K)'), ), shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -59709,7 +59709,7 @@ entry( index = 2675, label = "N5dc-OdO0sc", - group = + group = """ 1 * N5dc u0 {2,S} {3,D} 2 O0sc u0 {1,S} @@ -59717,7 +59717,7 @@ """, thermo = 'N5dc-OdO0scC', shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -59726,7 +59726,7 @@ entry( index = 2676, label = "N5dc-OdO0scH", - group = + group = """ 1 * N5dc u0 {2,S} {3,D} {4,S} 2 O0sc u0 {1,S} @@ -59740,7 +59740,7 @@ S298 = (56.84,'cal/(mol*K)','+|-',2.94866), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59751,7 +59751,7 @@ entry( index = 2677, label = "N5dc-OdO0scO", - group = + group = """ 1 * N5dc u0 {2,S} {3,D} {4,S} 2 O0sc u0 {1,S} @@ -59765,7 +59765,7 @@ S298 = (46.4949,'cal/(mol*K)','+|-',2.90055), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59780,7 +59780,7 @@ entry( index = 2678, label = "N5dc-OdO0scC", - group = + group = """ 1 * N5dc u0 {2,S} {3,D} {4,S} 2 O0sc u0 {1,S} @@ -59794,7 +59794,7 @@ S298 = (38.3885,'cal/(mol*K)','+|-',1.13235), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59809,7 +59809,7 @@ entry( index = 2679, label = "N5dc-OdO0scN", - group = + group = """ 1 * N5dc u0 {2,S} {3,D} {4,S} 2 O0sc u0 {1,S} @@ -59823,7 +59823,7 @@ S298 = (39.5436,'cal/(mol*K)','+|-',0.867658), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59836,7 +59836,7 @@ entry( index = 2680, label = "N5dc-OdOs", - group = + group = """ 1 * N5dc u0 {2,S} {3,D} 2 O2s u0 {1,S} @@ -59844,7 +59844,7 @@ """, thermo = 'N5dc-OdOsN', shortDesc = """Derived from nitrogen species in RMG thermo libraries""", - longDesc = + longDesc = """ """, @@ -59853,7 +59853,7 @@ entry( index = 2681, label = "N5dc-OdOsN", - group = + group = """ 1 * N5dc u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -59867,7 +59867,7 @@ S298 = (42.773,'cal/(mol*K)','+|-',3.32507), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59878,7 +59878,7 @@ entry( index = 2682, label = "N5dc-CdO0sc", - group = + group = """ 1 * N5dc u0 {2,S} {3,D} 2 O0sc u0 {1,S} @@ -59891,7 +59891,7 @@ S298 = (25.7849,'cal/(mol*K)','+|-',1.54204), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59902,7 +59902,7 @@ entry( index = 2683, label = "N5dc-CHH", - group = + group = """ 1 * N5dc u0 {2,S} {3,S} {4,D} 2 H u0 {1,S} @@ -59916,7 +59916,7 @@ S298 = (42.4381,'cal/(mol*K)','+|-',4.40261), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59927,7 +59927,7 @@ entry( index = 2684, label = "N5dc-HNN", - group = + group = """ 1 * N5dc u0 {2,S} {3,S} {4,D} 2 N u0 {1,S} @@ -59941,7 +59941,7 @@ S298 = (33.7431,'cal/(mol*K)','+|-',2.11583), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59952,7 +59952,7 @@ entry( index = 2685, label = "N5dc-HNO", - group = + group = """ 1 * N5dc u0 {2,S} {3,S} {4,D} 2 [O2s,O0sc] u0 {1,S} @@ -59966,7 +59966,7 @@ S298 = (32.5142,'cal/(mol*K)','+|-',1.40676), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -59977,7 +59977,7 @@ entry( index = 2686, label = "N5dc-OdNH", - group = + group = """ 1 * N5dc u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} @@ -59991,7 +59991,7 @@ S298 = (49.6985,'cal/(mol*K)','+|-',3.19003), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -60002,7 +60002,7 @@ entry( index = 2687, label = "N5dc-NNO", - group = + group = """ 1 * N5dc u0 {2,S} {3,S} {4,D} 2 [O2s,O0sc] u0 {1,S} @@ -60016,7 +60016,7 @@ S298 = (15.2842,'cal/(mol*K)','+|-',3.75168), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -60027,7 +60027,7 @@ entry( index = 2688, label = "N5dc-CCH", - group = + group = """ 1 * N5dc u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -60041,7 +60041,7 @@ S298 = (25.0064,'cal/(mol*K)','+|-',3.13053), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -60052,7 +60052,7 @@ entry( index = 2689, label = "N5dc-CNO", - group = + group = """ 1 * N5dc u0 {2,S} {3,S} {4,D} 2 C u0 {1,S} @@ -60066,7 +60066,7 @@ S298 = (15.3285,'cal/(mol*K)','+|-',2.32395), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -60078,7 +60078,7 @@ entry( index = 2690, label = "N5ddc", - group = + group = """ 1 * N5ddc u0 p0 c+1 """, @@ -60089,7 +60089,7 @@ S298 = (8.98529,'cal/(mol*K)','+|-',2.13802), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -60100,7 +60100,7 @@ entry( index = 2691, label = "N5ddc-O2d", - group = + group = """ 1 * N5ddc u0 p0 c+1 2 O2d u0 p2 c0 @@ -60112,7 +60112,7 @@ S298 = (52.3655,'cal/(mol*K)','+|-',2.94866), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -60123,7 +60123,7 @@ entry( index = 2692, label = "N5ddc-N1dc", - group = + group = """ 1 * N5ddc u0 p0 c+1 2 N1dc u0 p2 c-1 @@ -60135,7 +60135,7 @@ S298 = (33.3606,'cal/(mol*K)','+|-',1.57468), ), shortDesc = """Derived from RMG Thermo Libraries""", - longDesc = + longDesc = """ Fitted using sklearn Ridge regression with alpha = 1e-06 Library | Number of Species @@ -60148,7 +60148,7 @@ entry( index = 2693, label = "N5tc", - group = + group = """ 1 * N5tc u0 """, @@ -60159,7 +60159,7 @@ S298 = (0,'J/(mol*K)'), ), shortDesc = """""", - longDesc = + longDesc = """ """, @@ -60168,7 +60168,7 @@ entry( index = 2694, label = "N5tc-C2tcH", - group = + group = """ 1 * N5tc u0 p0 c+1 {2,S} {3,T} 2 H u0 {1,S} @@ -60181,13 +60181,300 @@ S298 = (64.8244,'J/(mol*K)','+|-',1.20562), ), shortDesc = """Group added & fitted from RMG thermo libraries by Hao-Wei Pang""", - longDesc = + longDesc = """ Fitted from following species using Ridge regression [C-]#[NH+] (HNC) from thermo_DFT_CCSDTF12_BAC [C-]#[NH+] (HNC) from NitrogenCurran [C-]#[NH+] (HNC) from NOx2018 +""" +) + +entry( + index = 2695, + label = "Li", + group = + """ + 1 * Li u0 + """, + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([19.8159,20.448,20.5125,20.7879,22.0157,23.6191,24.026],'J/(mol*K)'), + H298=(-84970.3,'J/mol'), S298=(136.842,'J/(mol*K)'), + Tmin=(10,'K'), Tmax=(3000,'K')), + shortDesc = """Derived from LithiumPrimaryThermo""", + longDesc = + """ +Fitted to species deltas with group additivity from LithiumPrimaryThermo: +['[Li]O', '[Li]OCC', '[Li]N', '[Li]NCC', '[Li]N(C)C', 'CCN(C)[Li]', '[LiH]', '[Li]OO', '[Li]OCCCCC=O', + '[Li]OCCCC=O', '[Li]OC(=O)OCCO', '[Li]C', '[Li]Cl', '[Li]OC1CCCO1', '[Li]OC1CCCCO1', '[Li]OC1CCO1', + '[Li]OCCC=O', '[Li]OC1CO1', '[Li]OCC=O', '[Li]OC(=O)OC', '[Li]N=C', '[Li]OC=C', '[Li]S', '[Li]OC=O', + '[Li]OC1OCCO1', '[Li]OCO', +'[Li]OS(=O)(=C)C', '[Li]OC', '[Li]NC', '[Li]CC', '[Li]OCF', '[Li]F', '[Li]OCCl'] +""", +) + +entry( + index = 2696, + label = "Li-S", + group = +""" +1 * Li u0 p0 c0 {2,S} +2 S u0 p2 {1,S} +""", + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([26.4574,32.7608,32.5247,33.5479,45.961,53.4886,44.017],'J/(mol*K)'), + H298=(23463.7,'J/mol'), S298=(231.011,'J/(mol*K)'), + Tmin=(10,'K'), Tmax=(3000,'K')), + shortDesc = """Derived from LithiumPrimaryThermo""", + longDesc = +""" +Fitted to species deltas with group additivity from LithiumPrimaryThermo: +['[Li]S'] +""", +) + +entry( + index = 2697, + label = "Li-O", + group = +""" +1 * Li u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} +""", + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([12.5942,14.1534,15.2969,16.6155,18.5202,20.6693,20.1449],'J/(mol*K)'), + H298=(-139089,'J/mol'), S298=(92.6844,'J/(mol*K)'), + Tmin=(10,'K'), Tmax=(3000,'K')), + shortDesc = """Derived from LithiumPrimaryThermo""", + longDesc = +""" +Fitted to species deltas with group additivity from LithiumPrimaryThermo: +['[Li]O', '[Li]OCC', '[Li]OO', '[Li]OCCCCC=O', '[Li]OCCCC=O', '[Li]OC(=O)OCCO', + '[Li]OC1CCCO1', '[Li]OC1CCCCO1', '[Li]OC1CCO1', '[Li]OCCC=O', '[Li]OC1CO1', '[Li]OCC=O', + '[Li]OC(=O)OC', '[Li]OC=C', '[Li]OC=O', '[Li]OC1OCCO1', '[Li]OCO', +'[Li]OS(=O)(=C)C', '[Li]OC', '[Li]OCF', '[Li]OCCl'] +""", +) + +entry( + index = 2698, + label = "Li-OC", + group = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 * Li u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,S} +""", + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([12.5188,13.7784,14.7243,16.1301,18.3036,20.6494,19.8155],'J/(mol*K)'), + H298=(-139472,'J/mol'), S298=(89.1961,'J/(mol*K)'), + Tmin=(10,'K'), Tmax=(3000,'K')), + shortDesc = """Derived from LithiumPrimaryThermo""", + longDesc = +""" +Fitted to species deltas with group additivity from LithiumPrimaryThermo: +['[Li]OCC', '[Li]OCCCCC=O', '[Li]OCCCC=O', '[Li]OC(=O)OCCO', '[Li]OC1CCCO1', +'[Li]OC1CCCCO1', '[Li]OC1CCO1', '[Li]OCCC=O', '[Li]OC1CO1', '[Li]OCC=O', '[Li]OC(=O)OC', + '[Li]OC=C', '[Li]OC=O', '[Li]OC1OCCO1', +'[Li]OCO', '[Li]OC', '[Li]OCF', '[Li]OCCl'] +""", +) + +entry( + index = 2699, + label = "Li-OCH2C", + group = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 C u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 * Li u0 p0 c0 {2,S} +""", + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([7.73572,10.9539,14.5646,17.3606,20.4205,23.7027,28.3325],'J/(mol*K)'), + H298=(-106946,'J/mol'), S298=(71.3401,'J/(mol*K)'), + Tmin=(10,'K'), Tmax=(3000,'K')), + shortDesc = """Derived from LithiumPrimaryThermo""", + longDesc = +""" +Fitted to species deltas with group additivity from LithiumPrimaryThermo: +['[Li]OCC', '[Li]OCCCCC=O', '[Li]OCCCC=O', '[Li]OCCC=O', '[Li]OCC=O'] +""", +) + +entry( + index = 2700, + label = "Li-OCH2O", + group = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 * Li u0 p0 c0 {2,S} +""", + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([12.2707,5.599,4.48972,6.65251,12.1521,17.5501,23.288],'J/(mol*K)'), + H298=(-113164,'J/mol'), S298=(105.227,'J/(mol*K)'), + Tmin=(10,'K'), Tmax=(3000,'K')), + shortDesc = """Derived from LithiumPrimaryThermo""", + longDesc = +""" +Fitted to species deltas with group additivity from LithiumPrimaryThermo: +['[Li]OCO'] +""", +) + +entry( + index = 2701, + label = "Li-OCOdO", + group = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,S} +4 O u0 p2 c0 {1,D} +5 * Li u0 p0 c0 {2,S} +""", + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([9.29425,6.5686,6.49669,7.38186,9.33505,12.8073,18.9601],'J/(mol*K)'), + H298=(-191444,'J/mol'), S298=(79.4938,'J/(mol*K)'), + Tmin=(10,'K'), Tmax=(3000,'K')), + shortDesc = """Derived from LithiumPrimaryThermo""", + longDesc = +""" +Fitted to species deltas with group additivity from LithiumPrimaryThermo: +['[Li]OC(=O)OCCO', '[Li]OC(=O)OC'] +""", +) + +entry( + index = 2702, + label = "Li-OCring", + group = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 * Li u0 p0 c0 {1,S} +3 C u0 p0 c0 r1 {1,S} +""", + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([13.1701,18.2553,17.9724,19.0919,22.4442,24.1883,11.6091],'J/(mol*K)'), + H298=(-152897,'J/mol'), S298=(96.1515,'J/(mol*K)'), + Tmin=(10,'K'), Tmax=(3000,'K')), + shortDesc = """Derived from LithiumPrimaryThermo""", + longDesc = +""" +Fitted to species deltas with group additivity from LithiumPrimaryThermo: +['[Li]OC1CCCO1', '[Li]OC1CCCCO1', '[Li]OC1CCO1', '[Li]OC1CO1', '[Li]OC1OCCO1'] +""", +) + +entry( + index = 2703, + label = "Li-N", + group = +""" +1 * Li u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} +""", + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([35.001,31.8046,27.7158,23.6404,19.5335,17.3388,18.7987],'J/(mol*K)'), + H298=(38782.4,'J/mol'), S298=(181.31,'J/(mol*K)'), + Tmin=(10,'K'), Tmax=(3000,'K')), + shortDesc = """Derived from LithiumPrimaryThermo""", + longDesc = +""" +Fitted to species deltas with group additivity from LithiumPrimaryThermo: +['[Li]N', '[Li]NCC', '[Li]N(C)C', 'CCN(C)[Li]', '[Li]N=C', '[Li]NC'] +""", +) + +entry( + index = 2704, + label = "Li-NHC", + group = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 * Li u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([35.8804,32.4188,28.9218,25.616,23.1289,22.4477,26.4318],'J/(mol*K)'), + H298=(45648.8,'J/mol'), S298=(212.482,'J/(mol*K)'), + Tmin=(10,'K'), Tmax=(3000,'K')), + shortDesc = """Derived from LithiumPrimaryThermo""", + longDesc = +""" +Fitted to species deltas with group additivity from LithiumPrimaryThermo: +['[Li]NCC', '[Li]NC'] +""", +) + +entry( + index = 2705, + label = "Li-NCC", + group = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 * Li u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} +""", + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([28.6183,28.1527,25.9249,23.657,21.46,19.8191,19.2792],'J/(mol*K)'), + H298=(74424.4,'J/mol'), S298=(97.1806,'J/(mol*K)'), + Tmin=(10,'K'), Tmax=(3000,'K')), + shortDesc = """Derived from LithiumPrimaryThermo""", + longDesc = +""" +Fitted to species deltas with group additivity from LithiumPrimaryThermo: +['[Li]N(C)C', 'CCN(C)[Li]'] +""", +) + +entry( + index = 2706, + label = "Li-C", + group = +""" +1 * Li u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} +""", + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([29.4592,28.0886,27.9514,29.1724,33.9256,39.67,51.3042],'J/(mol*K)'), + H298=(128282,'J/mol'), S298=(333.399,'J/(mol*K)'), + Tmin=(10,'K'), Tmax=(3000,'K')), + shortDesc = """Derived from LithiumPrimaryThermo""", + longDesc = +""" +Fitted to species deltas with group additivity from LithiumPrimaryThermo: +['[Li]C', '[Li]CC'] +""", +) + +entry( + index = 2707, + label = "O2d-S6dd", + group = +""" +1 S6dd u0 p0 c0 {2,S} +2 * O2s u0 p2 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = """define this group""", + longDesc = +""" +This associates all the energy of this subgroup with the associated S6dd contribution """, ) @@ -62888,6 +63175,17 @@ L4: N5ddc-N1dc L3: N5tc L4: N5tc-C2tcH + L2: Li + L3: Li-S + L3: Li-O + L4: Li-OC + L5: Li-OCH2C + L5: Li-OCH2O + L5: Li-OCOdO + L5: Li-OCring + L3: Li-N + L4: Li-NHC + L4: Li-NCC + L3: Li-C """ ) - diff --git a/input/thermo/groups/radical.py b/input/thermo/groups/radical.py index e5dbfe7479..c15df76511 100644 --- a/input/thermo/groups/radical.py +++ b/input/thermo/groups/radical.py @@ -54702,6 +54702,28 @@ """, ) +entry( + index = 1999, + label = "CsOOOring", + group = +""" +1 * C u1 p0 c0 r1 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} +3 O u0 p2 c0 {1,S} +4 O u0 p2 c0 {1,S} +""", + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([6.26292,6.76781,9.69622,10.7399,13.0866,16.6815,21.0262],'J/(mol*K)'), + H298=(-38534.5,'J/mol'), S298=(16.6252,'J/(mol*K)'), + Tmin=(10,'K'), Tmax=(3000,'K')), + shortDesc = """Derived from LithiumPrimaryThermo""", + longDesc = +""" +Fitted to species deltas with group additivity from LithiumPrimaryThermo: +['[Li]O[C]1OCCO1', '[Li]O[C]1OC(F)C(F)O1', '[Li]O[C]1OC=CO1', '[Li]O[C]1OCC(C)O1', '[Li]O[C]1OCC(F)O1'] +""", +) + tree( """ L1: Radical @@ -56069,6 +56091,7 @@ L5: CCsJN L6: CdCsJN L5: C2CsJN + L5: CsOOOring L4: CdsJ L5: CdBr1sCdd L6: Cdj(Cdd-Cd)(Br1s) From 240625189a61e5ad29e53d932797ccd184b5438f Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 30 Nov 2021 12:13:20 -0500 Subject: [PATCH 16/81] add LithiumPrimaryThermo Library --- .../thermo/libraries/LithiumPrimaryThermo.py | 6671 +++++++++++++++++ 1 file changed, 6671 insertions(+) create mode 100644 input/thermo/libraries/LithiumPrimaryThermo.py diff --git a/input/thermo/libraries/LithiumPrimaryThermo.py b/input/thermo/libraries/LithiumPrimaryThermo.py new file mode 100644 index 0000000000..a6e230bbe2 --- /dev/null +++ b/input/thermo/libraries/LithiumPrimaryThermo.py @@ -0,0 +1,6671 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "LithiumPrimaryThermo" +shortDesc = "" +longDesc = """ +Levels of theory used: + +Conformers: wb97x-d3/def2-tzvp, software: qchem (dft) +TS guesses: wb97x-d3/def2-tzvp +Optimization: wb97x-d3/def2-tzvp, software: qchem (dft) (using a fine grid) +Frequencies: wb97x-d3/def2-tzvp, software: qchem (dft) +Single point: ccsd(t)-f12/cc-pvdz-f12, software: molpro (wavefunction) +Rotor scans: b3lyp/6-311++g(d,p), software: gaussian (dft) +Using p-type bond additivity corrections for thermo + +Note that experimental data wasn't available to define BAC for Li-N or Li-C bonds +""" +entry( + index = 0, + label = "[Li]", + molecule = +""" +multiplicity 2 +1 Li u1 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5,1.99051e-15,-1.1909e-17,2.10806e-20,-1.11018e-23,18206.2,2.43319], Tmin=(10,'K'), Tmax=(794.005,'K')), + NASAPolynomial(coeffs=[2.5,1.52667e-14,-1.58445e-17,6.63089e-21,-9.62112e-25,18206.2,2.43319], Tmin=(794.005,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (151.375,'kJ/mol'), + Cp0 = (20.7862,'J/(mol*K)'), + CpInf = (20.7862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00000000 0.00000000 0.00000000 +""", +) + +entry( + index = 1, + label = "C[CH2]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.99459,0.000106527,3.72371e-05,-4.84586e-08,2.04315e-11,13169.6,5.69996], Tmin=(10,'K'), Tmax=(614.746,'K')), + NASAPolynomial(coeffs=[1.04451,0.0193016,-9.59845e-06,2.33163e-09,-2.23044e-13,13532.3,18.4971], Tmin=(614.746,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (109.494,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (153.818,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'C-C': 1} +1D rotors: +pivots: [1, 2], dihedral: [3, 1, 2, 6], rotor symmetry: 6, max scan energy: 0.25 kJ/mol (set as a FreeRotor) + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.69131612 -0.00212838 0.00000000 +C 0.79074015 -0.01731498 0.00000000 +H -1.10233219 -0.49237476 -0.88521749 +H -1.08740975 1.02387264 0.00000000 +H -1.10233219 -0.49237476 0.88521749 +H 1.34752102 0.03693598 -0.92593771 +H 1.34752102 0.03693598 0.92593771 +""", +) + +entry( + index = 2, + label = "[CH3]", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9921,0.000373266,9.2987e-06,-1.05121e-08,3.94588e-12,16361.2,0.199302], Tmin=(10,'K'), Tmax=(673.408,'K')), + NASAPolynomial(coeffs=[3.18361,0.00517557,-1.39823e-06,7.77165e-11,1.45007e-14,16470.1,3.7801], Tmin=(673.408,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (136.032,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 3} + +External symmetry: 6, optical isomers: 1 + +Geometry: +C 0.00000000 0.00000000 0.00000000 +H 1.07953380 0.00000000 0.00000000 +H -0.53976690 0.93490370 0.00000000 +H -0.53976690 -0.93490370 0.00000000 +""", +) + +entry( + index = 3, + label = "[H]", + molecule = +""" +multiplicity 2 +1 H u1 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5,1.99051e-15,-1.1909e-17,2.10806e-20,-1.11018e-23,25553.1,-0.461069], Tmin=(10,'K'), Tmax=(794.005,'K')), + NASAPolynomial(coeffs=[2.5,1.52667e-14,-1.58445e-17,6.63089e-21,-9.62112e-25,25553.1,-0.461069], Tmin=(794.005,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (212.46,'kJ/mol'), + Cp0 = (20.7862,'J/(mol*K)'), + CpInf = (20.7862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +External symmetry: 1, optical isomers: 1 + +Geometry: +H 0.00000000 0.00000000 0.00000000 +""", +) + +entry( + index = 4, + label = "[Li]O", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.47737,0.00136998,1.54213e-05,-3.64007e-08,2.39732e-11,-28861.9,3.98038], Tmin=(10,'K'), Tmax=(555.936,'K')), + NASAPolynomial(coeffs=[4.0159,0.00259657,-1.65256e-06,5.79721e-10,-7.91253e-14,-29000.6,0.989438], Tmin=(555.936,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-239.98,'kJ/mol'), + Cp0 = (29.1007,'J/(mol*K)'), + CpInf = (54.0441,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 1, 'Li-O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00000000 -0.00008010 1.26774229 +O 0.00000000 0.00008029 -0.31732408 +H 0.00000000 -0.00040213 -1.26461597 +""", +) + +entry( + index = 5, + label = "[Li]OCC", + molecule = +""" +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78527,0.0240446,-7.01043e-05,2.19126e-07,-2.15094e-10,-29415.9,8.82798], Tmin=(10,'K'), Tmax=(396.387,'K')), + NASAPolynomial(coeffs=[1.22624,0.0300511,-1.78431e-05,5.10522e-09,-5.65326e-13,-29057.4,20.7696], Tmin=(396.387,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-244.588,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (199.547,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'C-O': 1, 'C-C': 1, 'Li-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 2, max scan energy: 0.01 kJ/mol (set as a FreeRotor) +pivots: [3, 4], dihedral: [2, 3, 4, 7], rotor symmetry: 3, max scan energy: 15.00 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.43610695 -0.64117775 -0.00171087 +O 1.00196542 0.05106032 0.00100417 +C -0.24728768 0.61468689 0.00329746 +C -1.35935388 -0.43034363 0.00018317 +H -0.39130442 1.26555266 0.88499490 +H -0.39195220 1.27140880 -0.87393420 +H -1.27757695 -1.07037351 0.88268601 +H -1.27812348 -1.06453984 -0.88657734 +H -2.34945561 0.03586853 0.00197986 +""", +) + +entry( + index = 6, + label = "[Li]N", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96541,0.0021667,2.85603e-05,-6.7189e-08,4.5766e-11,3299.87,2.9137], Tmin=(10,'K'), Tmax=(522.598,'K')), + NASAPolynomial(coeffs=[4.51009,0.00558866,-3.04998e-06,9.30272e-10,-1.17229e-13,3139.28,-0.352375], Tmin=(522.598,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (27.4262,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 2, 'Li-N': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li -1.40647173 0.00028944 0.00007673 +N 0.33083818 -0.00003900 0.00010084 +H 0.95249706 0.79904741 0.00061353 +H 0.95111847 -0.80020635 0.00061242 +""", +) + +entry( + index = 7, + label = "[Li]NCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 N u0 p1 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 Li u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.62017,0.0399853,-0.00012608,3.01413e-07,-2.52324e-10,2425.43,8.58931], Tmin=(10,'K'), Tmax=(417.684,'K')), + NASAPolynomial(coeffs=[2.21841,0.031708,-1.84195e-05,5.18401e-09,-5.66887e-13,2731.83,16.3943], Tmin=(417.684,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (20.1555,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (224.491,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'C-C': 1, 'C-N': 1, 'H-N': 1, 'Li-N': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 10.68 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 1 2 3 F +pivots: [3, 4], dihedral: [2, 3, 4, 8], rotor symmetry: 3, max scan energy: 16.23 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.61598454 -1.46502765 0.00501984 +N 1.10985091 0.21136348 0.00059992 +C -0.24817169 0.70274217 -0.00063483 +C -1.23929028 -0.45268036 -0.00034931 +H 1.73535955 1.00720241 -0.00148437 +H -0.47588165 1.33467780 0.87628836 +H -0.47465311 1.33316429 -0.87892590 +H -1.09890369 -1.07791260 0.88965586 +H -1.09905264 -1.07834767 -0.88999954 +H -2.27680449 -0.11034948 -0.00015054 +""", +) + +entry( + index = 8, + label = "[Li]N[C]C", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 N u0 p1 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 Li u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.7531,0.0206167,9.65698e-06,-2.3344e-08,9.64934e-12,7375.28,7.49013], Tmin=(10,'K'), Tmax=(887.72,'K')), + NASAPolynomial(coeffs=[3.17172,0.0296543,-1.64586e-05,4.41267e-09,-4.61058e-13,7225.62,8.80134], Tmin=(887.72,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (61.2995,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (224.491,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 6, 'C-N': 2, 'Li-N': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 5], rotor symmetry: 3, max scan energy: 17.15 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +A 1 2 4 F +D 4 1 2 3 F +pivots: [2, 4], dihedral: [1, 2, 4, 8], rotor symmetry: 3, max scan energy: 17.17 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +A 1 2 4 F +D 3 1 2 4 F + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 0.00595529 -2.15103649 -0.00003350 +N 0.00044364 -0.40021868 -0.00021125 +C -1.17270703 0.43050164 0.00016685 +C 1.17066327 0.43471251 0.00012940 +H -1.23182769 1.09747743 -0.88196923 +H -1.23221574 1.09621110 0.88324336 +H -2.09100323 -0.17038852 -0.00048172 +H 1.22749112 1.10175809 -0.88210327 +H 1.22778000 1.10070526 0.88314208 +H 2.09114464 -0.16289273 -0.00039223 +""", +) + +entry( + index = 9, + label = "[Li]N[C]CC", + molecule = +""" +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.79908,0.0200951,0.000159469,-6.25903e-07,8.05684e-10,2608.58,9.26321], Tmin=(10,'K'), Tmax=(196.514,'K')), + NASAPolynomial(coeffs=[2.59611,0.0445811,-2.74322e-05,8.14873e-09,-9.33782e-13,2655.86,13.1096], Tmin=(196.514,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (21.7274,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (295.164,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C-C': 1, 'C-N': 2, 'Li-N': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 6], rotor symmetry: 3, max scan energy: 14.31 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 4 1 2 3 F +pivots: [2, 4], dihedral: [1, 2, 4, 5], rotor symmetry: 1, max scan energy: 45.07 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +A 1 2 4 F +D 3 1 2 4 F +D 4 2 3 8 F +pivots: [4, 5], dihedral: [2, 4, 5, 11], rotor symmetry: 3, max scan energy: 14.75 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.08851893 -2.07505994 0.00220585 +N -0.53658562 -0.37361977 0.00064595 +C -1.83656637 0.23775385 0.00001126 +C 0.48370435 0.63478980 -0.00022436 +C 1.87875485 0.02544579 0.00020486 +H -2.63071593 -0.51783127 0.00072262 +H -2.01368797 0.88347823 0.88159085 +H -2.01360734 0.88176424 -0.88283414 +H 0.40037474 1.30558390 -0.87910232 +H 0.40044794 1.30702933 0.87755879 +H 2.03118028 -0.59614673 -0.89089190 +H 2.03130127 -0.59462827 0.89233791 +H 2.66193765 0.78599006 -0.00050190 +""", +) + +entry( + index = 10, + label = "COC", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.85987,0.0112332,1.1586e-05,-1.15885e-08,1.34249e-12,-23798.2,6.38105], Tmin=(10,'K'), Tmax=(668.558,'K')), + NASAPolynomial(coeffs=[0.316621,0.0276457,-1.44981e-05,3.71236e-09,-3.74453e-13,-23217.5,22.8486], Tmin=(668.558,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-197.883,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (199.547,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 6, 'C-O': 2} +1D rotors: +pivots: [1, 2], dihedral: [4, 1, 2, 3], rotor symmetry: 3, max scan energy: 10.20 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 7], rotor symmetry: 3, max scan energy: 10.20 kJ/mol + + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 1.16421999 0.00000000 0.19402258 +O 0.00000000 0.00000000 -0.58622175 +C -1.16421999 0.00000000 0.19402258 +H 1.21902514 -0.89084235 0.83472299 +H 2.01686369 0.00000000 -0.48399760 +H 1.21902514 0.89084235 0.83472299 +H -1.21902514 0.89084235 0.83472299 +H -1.21902514 -0.89084235 0.83472299 +H -2.01686369 0.00000000 -0.48399760 +""", +) + +entry( + index = 11, + label = "COCC", + molecule = +""" +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96808,0.00373858,0.000316513,-1.73881e-06,3.43697e-09,-28531.2,7.77547], Tmin=(10,'K'), Tmax=(126.704,'K')), + NASAPolynomial(coeffs=[3.08256,0.0316967,-1.45052e-05,3.04543e-09,-2.33897e-13,-28508.8,10.2181], Tmin=(126.704,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-236.391,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (270.22,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C-O': 2, 'C-C': 1} +1D rotors: +pivots: [1, 2], dihedral: [5, 1, 2, 3], rotor symmetry: 3, max scan energy: 9.90 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 27.15 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 10], rotor symmetry: 3, max scan energy: 12.32 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 1.80204096 -0.03233937 -0.00002271 +O 0.50491895 0.49706200 0.00004663 +C -0.48914379 -0.49900718 0.00002234 +C -1.84577464 0.16592995 -0.00002140 +H 1.98581320 -0.64919868 -0.89032450 +H 1.98592422 -0.64919519 0.89025923 +H 2.49990277 0.80415082 -0.00007578 +H -0.37346856 -1.14254449 0.88536305 +H -0.37342531 -1.14253406 -0.88531961 +H -1.96298236 0.79382624 -0.88422186 +H -2.63795348 -0.58477258 -0.00009613 +H -1.96307973 0.79376894 0.88420371 +""", +) + +entry( + index = 12, + label = "CNCC", + molecule = +""" +1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.79045,0.0168707,8.5662e-05,-2.40096e-07,2.16944e-10,-7355.2,9.19228], Tmin=(10,'K'), Tmax=(280.539,'K')), + NASAPolynomial(coeffs=[2.44487,0.0360565,-1.69217e-05,3.68237e-09,-2.96792e-13,-7279.7,13.9737], Tmin=(280.539,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-61.1912,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (295.164,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C-C': 1, 'C-N': 2, 'H-N': 1} +1D rotors: +pivots: [1, 2], dihedral: [5, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.16 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 27.25 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 11], rotor symmetry: 3, max scan energy: 12.72 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.86488401 -0.07217844 0.00415657 +N 0.53285518 0.48524391 0.11728702 +C -0.51847961 -0.50138905 -0.04704255 +C -1.89105026 0.14162431 0.02546103 +H 2.04109769 -0.61901644 -0.93629738 +H 2.03957819 -0.76962675 0.82731435 +H 2.60741326 0.72290524 0.08403085 +H 0.40978949 1.22561771 -0.56099785 +H -0.41968920 -1.06208392 -0.99321343 +H -0.41246510 -1.23712791 0.75711167 +H -2.02835790 0.86724961 -0.78099612 +H -2.67834183 -0.60805057 -0.06892967 +H -2.01841438 0.66471982 0.97436685 +""", +) + +entry( + index = 13, + label = "O", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.0047,-0.000238494,9.50242e-07,1.26697e-09,-1.10572e-12,-30149.8,-0.122623], Tmin=(10,'K'), Tmax=(774.853,'K')), + NASAPolynomial(coeffs=[3.50902,0.00114225,5.57963e-07,-3.5773e-10,5.15652e-14,-30037.6,2.37054], Tmin=(774.853,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-250.678,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 2} + +External symmetry: 2, optical isomers: 1 + +Geometry: +O 0.00000000 0.00000000 0.11614090 +H -0.76216398 0.00000000 -0.46423089 +H 0.76216398 0.00000000 -0.46423089 +""", +) + +entry( + index = 14, + label = "N", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.01812,-0.00106453,7.08425e-06,-2.05488e-09,-1.64936e-12,-6852.9,0.262236], Tmin=(10,'K'), Tmax=(659.777,'K')), + NASAPolynomial(coeffs=[2.45293,0.00557484,-1.53126e-06,1.03884e-10,1.33093e-14,-6584.34,7.63254], Tmin=(659.777,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-56.9716,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 3} + +External symmetry: 3, optical isomers: 1 + +Geometry: +N 0.00000000 0.00000000 0.11052231 +H 0.94155962 0.00000000 -0.25802850 +H -0.47077981 0.81541455 -0.25802850 +H -0.47077981 -0.81541455 -0.25802850 +""", +) + +entry( + index = 15, + label = "CCO", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93625,0.00710157,3.13947e-05,-4.08337e-08,1.53208e-11,-29841.9,7.98928], Tmin=(10,'K'), Tmax=(851.298,'K')), + NASAPolynomial(coeffs=[1.25298,0.0262341,-1.38136e-05,3.57288e-09,-3.63953e-13,-29621.4,19.1139], Tmin=(851.298,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-248.113,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (199.547,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'C-C': 1, 'H-O': 1, 'C-O': 1} +1D rotors: +pivots: [1, 2], dihedral: [4, 1, 2, 3], rotor symmetry: 3, max scan energy: 13.16 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 9], rotor symmetry: 1, max scan energy: 5.99 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 1.21775139 -0.22084250 -0.00000335 +C -0.08508058 0.54451081 0.00001130 +O -1.14692004 -0.39454163 0.00001655 +H 1.28541934 -0.85628876 -0.88421796 +H 2.06625173 0.46578835 -0.00007661 +H 1.28550258 -0.85621402 0.88426021 +H -0.14128855 1.19019667 -0.88608912 +H -0.14127160 1.19019371 0.88611416 +H -1.97962257 0.07880874 -0.00008544 +""", +) + +entry( + index = 16, + label = "CCN", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 N u0 p1 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95773,0.00262709,7.97953e-05,-1.46788e-07,8.92875e-11,-7668.18,8.41926], Tmin=(10,'K'), Tmax=(419.983,'K')), + NASAPolynomial(coeffs=[1.16703,0.029205,-1.51256e-05,3.87951e-09,-3.9529e-13,-7433.76,19.4618], Tmin=(419.983,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-63.7746,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (224.491,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'C-C': 1, 'C-N': 1, 'H-N': 2} +1D rotors: +pivots: [1, 2], dihedral: [4, 1, 2, 3], rotor symmetry: 3, max scan energy: 13.72 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 9], rotor symmetry: 1, max scan energy: 9.25 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 1.23304287 -0.26412473 -0.00000937 +C -0.04339220 0.57064619 0.00001899 +N -1.28996050 -0.18383159 0.00002034 +H 1.27907816 -0.90656119 -0.88337211 +H 1.27929724 -0.90630383 0.88353190 +H 2.12371584 0.36913976 -0.00021498 +H -0.05288181 1.22858112 -0.87327180 +H -0.05283888 1.22856275 0.87332511 +H -1.34250677 -0.78444601 0.81274130 +H -1.34267374 -0.78415611 -0.81290621 +""", +) + +entry( + index = 17, + label = "[Li][H]", + molecule = +""" +1 Li u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.51626,-0.00091266,5.1131e-06,-5.12269e-09,1.6301e-12,15869.3,0.594612], Tmin=(10,'K'), Tmax=(1005.64,'K')), + NASAPolynomial(coeffs=[3.0417,0.00220199,-1.36295e-06,3.83801e-10,-4.04353e-14,15902.7,2.57825], Tmin=(1005.64,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (131.949,'kJ/mol'), + Cp0 = (29.1007,'J/(mol*K)'), + CpInf = (37.4151,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-Li': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00000000 0.00000000 0.40139205 +H 0.00000000 0.00000000 -1.20440546 +""", +) + +entry( + index = 18, + label = "C=C", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.1031,-0.00685264,4.9964e-05,-5.8324e-08,2.24227e-11,5124.75,3.22268], Tmin=(10,'K'), Tmax=(779.263,'K')), + NASAPolynomial(coeffs=[0.406063,0.0181128,-9.61865e-06,2.51084e-09,-2.57756e-13,5519.12,18.97], Tmin=(779.263,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (42.6329,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-H': 4} + +External symmetry: 4, optical isomers: 1 + +Geometry: +C 0.66096083 0.00000000 0.00000000 +C -0.66096083 0.00000000 0.00000000 +H 1.22953353 0.92300806 0.00000000 +H 1.22953353 -0.92300806 0.00000000 +H -1.22953353 -0.92300806 0.00000000 +H -1.22953353 0.92300806 0.00000000 +""", +) + +entry( + index = 19, + label = "O=C", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.03214,-0.00195561,9.08023e-06,2.89393e-09,-8.02984e-12,-14462.6,3.46835], Tmin=(10,'K'), Tmax=(597.026,'K')), + NASAPolynomial(coeffs=[1.41059,0.00952508,-4.48035e-06,9.69366e-10,-7.72992e-14,-14041.1,15.6716], Tmin=(597.026,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-120.237,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 2, 'C=O': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +O 0.00000000 0.00000000 0.67105177 +C 0.00000000 0.00000000 -0.52477764 +H 0.93959967 0.00000000 -1.10994387 +H -0.93959967 0.00000000 -1.10994387 +""", +) + +entry( + index = 20, + label = "N=C", + molecule = +""" +1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.08222,-0.00485103,3.06851e-05,-3.08434e-08,1.0092e-11,9115.42,4.36611], Tmin=(10,'K'), Tmax=(928.953,'K')), + NASAPolynomial(coeffs=[0.88766,0.0136924,-6.98856e-06,1.74155e-09,-1.70373e-13,9502.35,18.4306], Tmin=(928.953,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (75.812,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 1, 'C=N': 1, 'C-H': 2} + +External symmetry: 1, optical isomers: 1 + +Geometry: +N 0.66408216 0.15430198 0.00000000 +C -0.58307892 -0.02891041 0.00000000 +H 1.16405843 -0.73379869 0.00000000 +H -1.24295926 0.83934702 0.00000000 +H -1.06787546 -1.01048983 0.00000000 +""", +) + +entry( + index = 21, + label = "[Li]OO[Li]", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 Li u0 p0 c0 {1,S} +4 Li u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91551,0.00550928,5.2339e-05,-1.40411e-07,1.02423e-10,-31219.3,6.36234], Tmin=(10,'K'), Tmax=(501.967,'K')), + NASAPolynomial(coeffs=[5.37641,0.00977885,-7.96535e-06,2.82608e-09,-3.64069e-13,-31566.5,-1.67548], Tmin=(501.967,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-259.592,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'O-O': 1, 'Li-O': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[3, 4]]) broke during the scan.Bond ([[2, 4]]) broke during the scan.The rotor scan has a barrier of 179.82 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 4, optical isomers: 1 + +Geometry: +Li 1.54954280 0.00150729 -0.00277754 +O -0.00076494 0.76554150 0.00096114 +O 0.00076494 -0.76554150 0.00096114 +Li -1.54954280 -0.00150729 -0.00277754 +""", +) + +entry( + index = 22, + label = "[Li]OO", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96243,0.00211417,3.29404e-05,-6.53666e-08,3.72714e-11,-21080.7,6.65108], Tmin=(10,'K'), Tmax=(614.26,'K')), + NASAPolynomial(coeffs=[4.30533,0.00915105,-6.87994e-06,2.41891e-09,-3.15799e-13,-21297.7,3.74038], Tmin=(614.26,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-175.291,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 1, 'O-O': 1, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: The rotor scan has a barrier of 67.19 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.68729143 -1.21360933 0.07695216 +O -0.62771607 0.49204230 -0.00516489 +O 0.73494540 -0.08631905 -0.09704373 +H 1.20180686 0.39642339 0.58672375 +""", +) + +entry( + index = 23, + label = "[Li]O[O]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9853,0.000791066,1.72133e-05,-3.04125e-08,1.57387e-11,-11542,5.77239], Tmin=(10,'K'), Tmax=(645.692,'K')), + NASAPolynomial(coeffs=[3.62553,0.00676415,-5.36101e-06,1.87601e-09,-2.40063e-13,-11573.6,6.74632], Tmin=(645.692,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-95.9724,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'O-O': 1, 'Li-O': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li -0.01445384 -1.37193012 0.00000000 +O -0.65912994 0.26394999 0.00000000 +O 0.66445460 0.25009861 0.00000000 +""", +) + +entry( + index = 24, + label = "O1C[=O]OC[=O]OCC1", + molecule = +""" +1 O u0 p2 c0 {7,S} {8,S} +2 O u0 p2 c0 {6,S} {9,S} +3 O u0 p2 c0 {8,S} {9,S} +4 O u0 p2 c0 {8,D} +5 O u0 p2 c0 {9,D} +6 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +7 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +8 C u0 p0 c0 {1,S} {3,S} {4,D} +9 C u0 p0 c0 {2,S} {3,S} {5,D} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.82764,0.0275986,4.38428e-05,-8.10423e-08,3.52995e-11,-97706.6,12.7319], Tmin=(10,'K'), Tmax=(842.475,'K')), + NASAPolynomial(coeffs=[5.60095,0.0428552,-2.54755e-05,7.16817e-09,-7.75196e-13,-98845.6,-0.50594], Tmin=(842.475,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-812.336,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4, 'C-C': 1, 'C-O': 6, 'C=O': 2} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.13540928 -0.37181530 -0.83967070 +C 1.16318551 0.66559284 0.01662103 +O 2.13511270 1.26871231 0.31067300 +O -0.05810228 1.04108498 0.49465966 +C -1.25065015 0.56041830 -0.02336501 +O -2.05235395 1.28980135 -0.48907183 +O -1.45560633 -0.74430636 0.14259921 +C -0.39732412 -1.54419380 0.66051689 +C 0.71117125 -1.65176249 -0.35932412 +H -0.04800234 -1.13718615 1.61178609 +H -0.82932965 -2.52647640 0.84312001 +H 1.56977714 -2.17476713 0.07014547 +H 0.36900589 -2.18530635 -1.24446134 +""", +) + +entry( + index = 25, + label = "[Li]O[Li]", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.97456,0.00399234,0.00012264,-1.41479e-06,4.77304e-09,-18163.9,-4.07923], Tmin=(10,'K'), Tmax=(106.637,'K')), + NASAPolynomial(coeffs=[4.10859,0.00600986,-4.83842e-06,1.70562e-09,-2.19405e-13,-18170.8,-4.61367], Tmin=(106.637,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-147.25,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 2} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 1.61582311 0.00000000 0.00056511 +O 0.00000000 0.00000000 -0.00003394 +Li -1.61582311 0.00000000 0.00056511 +""", +) + +entry( + index = 26, + label = "[Li]OCCCCC=O", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,D} {16,S} +6 O u0 p2 c0 {4,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {5,S} +17 Li u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.03994,0.106278,-0.000460212,1.19493e-06,-1.06436e-09,-48530.6,13.9765], Tmin=(10,'K'), Tmax=(385.952,'K')), + NASAPolynomial(coeffs=[0.30392,0.0664286,-4.02583e-05,1.16492e-08,-1.29788e-12,-47811.4,31.1524], Tmin=(385.952,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-403.549,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (407.409,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 4, 'C-H': 9, 'Li-O': 1, 'C=O': 1, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 4.75834433 -0.79157140 0.09009533 +O 3.35918620 -0.02542239 0.07025424 +C 2.15732670 0.62648295 0.07135906 +C 0.96965551 -0.32754210 -0.05927657 +C -0.37721365 0.38316869 -0.05552555 +C -1.55926583 -0.57941431 -0.18212545 +C -2.86743591 0.15010594 -0.27148816 +O -3.80759483 -0.02093898 0.45618054 +H 2.01666012 1.21502973 0.99778918 +H 2.09252310 1.35954847 -0.75530345 +H 1.01448821 -1.04932093 0.76385646 +H 1.08606019 -0.90097906 -0.98615754 +H -0.40972020 1.10759658 -0.87770052 +H -0.48410620 0.96242463 0.86778208 +H -1.60240110 -1.27729146 0.65598546 +H -1.44907402 -1.16325957 -1.10465156 +H -2.92587742 0.90716254 -1.08538314 +""", +) + +entry( + index = 27, + label = "[Li]O[CH]O", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {4,S} +3 C u1 p0 c0 {1,S} {2,S} {5,S} +4 Li u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91552,0.00528612,7.25725e-05,-1.68262e-07,1.12648e-10,-34870.6,8.9915], Tmin=(10,'K'), Tmax=(523.507,'K')), + NASAPolynomial(coeffs=[4.71329,0.0169448,-1.17046e-05,3.8448e-09,-4.77917e-13,-35197.4,3.33537], Tmin=(523.507,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-289.956,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-O': 2, 'H-O': 1, 'C-H': 1} +1D rotors: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 5], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.15627486 -1.52253293 -0.02699121 +O -1.16641808 -0.05989412 0.00576175 +C -0.13587218 0.69560201 0.11486395 +H -0.05176099 1.61194132 -0.49029306 +O 1.10559924 -0.12715541 -0.07297121 +H 1.82117899 0.27744762 0.41613997 +""", +) + +entry( + index = 28, + label = "[Li]OCCCC=O", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,D} {13,S} +5 O u0 p2 c0 {3,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +13 H u0 p0 c0 {4,S} +14 Li u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.61287,0.0326431,2.81273e-05,-6.33642e-08,2.97717e-11,-50717.5,11.5047], Tmin=(10,'K'), Tmax=(754.635,'K')), + NASAPolynomial(coeffs=[2.68573,0.0495084,-2.91516e-05,8.2237e-09,-8.96747e-13,-50917.8,13.4619], Tmin=(754.635,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-421.73,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (332.579,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 3, 'C-H': 7, 'Li-O': 1, 'C=O': 1, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 0.31013143 -1.94511519 0.51915314 +O -1.19982743 -1.18363460 0.35610820 +C -1.43265341 -0.17039093 -0.52522926 +C -0.91710687 1.19555214 -0.02804108 +C 0.49033661 1.08662451 0.59734709 +C 1.44568514 0.38154458 -0.30163589 +O 1.73730554 -0.79618049 -0.21193977 +H -2.50601088 -0.04136811 -0.75828613 +H -0.95116900 -0.34369432 -1.51734982 +H -1.57342027 1.58379802 0.75489743 +H -0.91939360 1.92166209 -0.84803549 +H 0.41387202 0.52860222 1.53081830 +H 0.88328457 2.08570752 0.80642412 +H 1.90812720 0.97256335 -1.11290449 +""", +) + +entry( + index = 29, + label = "[Li]OC[=O]OCCO", + molecule = +""" +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {6,S} {13,S} +3 O u0 p2 c0 {7,S} {8,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +7 C u0 p0 c0 {1,S} {3,S} {4,D} +8 Li u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.64266,0.0457012,-2.2757e-05,9.66023e-10,1.67356e-12,-109923,12.8059], Tmin=(10,'K'), Tmax=(1207.82,'K')), + NASAPolynomial(coeffs=[12.0945,0.0282172,-1.40915e-05,3.38504e-09,-3.17833e-13,-112731,-32.7379], Tmin=(1207.82,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-913.94,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'Li-O': 1, 'C-H': 4, 'C-O': 4, 'C=O': 1, 'H-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 13], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 3.37011424 -0.10173104 0.30392177 +O 2.06057393 1.11484387 -0.19817360 +C 1.31441003 0.11795154 -0.04892781 +O 1.73946091 -1.01649200 0.30057438 +O 0.00739231 0.30110496 -0.28302588 +C -0.85971290 -0.81487465 -0.07282414 +C -2.25925589 -0.31822019 -0.34635748 +O -2.63866420 0.71515743 0.53328124 +H -0.59081678 -1.63099224 -0.74751346 +H -0.76252897 -1.16394897 0.95689539 +H -2.33423243 0.00671712 -1.39220212 +H -2.96457685 -1.13790483 -0.19666941 +H -1.97714506 1.40818074 0.46106899 +""", +) + +entry( + index = 30, + label = "[Li]OCC[C]O[C]=O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {2,S} {13,S} +6 C u1 p0 c0 {4,S} {14,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 Li u0 p0 c0 {5,S} +14 O u0 p2 c0 {6,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.44077,0.0527628,-3.46786e-05,1.1153e-08,-1.41117e-12,-52043,13.2803], Tmin=(10,'K'), Tmax=(2086.54,'K')), + NASAPolynomial(coeffs=[2.04842,0.0470161,-2.44972e-05,5.96686e-09,-5.58187e-13,-49630,25.4117], Tmin=(2086.54,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-432.769,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (332.579,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 2, 'C-H': 6, 'Li-O': 1, 'C=O': 1, 'C-O': 3} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 12], invalidation reason: +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [4, 6, 7, 8], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.32895577 -1.76609864 0.99451494 +O -1.79943411 -1.15411185 0.39164388 +C -1.66914768 -0.31099445 -0.66960687 +C -0.48735519 0.65135732 -0.47876161 +C -0.70509385 1.68771497 0.59582309 +O 0.63026774 -0.24036922 -0.04226372 +C 1.86486691 0.16473907 -0.25861191 +O 2.85845435 -0.39182331 0.04916521 +H -2.55424351 0.33421142 -0.83486080 +H -1.50578521 -0.83957067 -1.63013661 +H -0.16203871 1.10291229 -1.41850942 +H -1.08320443 1.21263244 1.50192678 +H -1.45309178 2.40334210 0.25114755 +H 0.21085236 2.23708753 0.82225426 +""", +) + +entry( + index = 31, + label = "[Li]OC=CO[C]=O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 O u0 p2 c0 {1,S} {5,S} +4 O u0 p2 c0 {2,S} {8,S} +5 C u1 p0 c0 {3,S} {9,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 Li u0 p0 c0 {4,S} +9 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.56646,0.037661,-1.70295e-05,-2.40418e-08,2.3216e-11,-38642.8,12.069], Tmin=(10,'K'), Tmax=(607.685,'K')), + NASAPolynomial(coeffs=[6.67914,0.0276514,-1.81888e-05,5.60717e-09,-6.55777e-13,-39214.6,-2.98952], Tmin=(607.685,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-321.347,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-H': 2, 'C=C': 1, 'C=O': 1, 'C-O': 3} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.59060294 -1.71604966 -0.00136418 +O -2.07544730 -0.78593107 0.00144188 +C -1.81120890 0.47974512 0.00226715 +C -0.57201158 1.00267127 0.00145203 +O 0.46928451 -0.00139778 -0.00070000 +C 1.73570751 0.36233534 -0.00116534 +O 2.67180376 -0.35576026 -0.00282596 +H -2.64104928 1.19485047 0.00379901 +H -0.23553734 2.02401001 0.00158746 +""", +) + +entry( + index = 32, + label = "[Li]OC[=O]OC[[CH2]]C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {6,S} {13,D} +5 O u0 p2 c0 {1,S} {4,S} +6 O u0 p2 c0 {4,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} +14 Li u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.39646,0.0554263,-3.78459e-05,1.14699e-08,-9.41838e-13,-70417.2,13.4331], Tmin=(10,'K'), Tmax=(1142.33,'K')), + NASAPolynomial(coeffs=[11.096,0.0344988,-1.8288e-05,4.67932e-09,-4.67571e-13,-72569.9,-26.4601], Tmin=(1142.33,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-585.523,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (332.579,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 2, 'Li-O': 1, 'C-H': 6, 'C=O': 1, 'C-O': 3} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: +* Invalidated! pivots: [6, 10], dihedral: [5, 6, 10, 12], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 3.07256023 -0.52886196 0.35909759 +O 2.10337692 0.76144935 -0.54538212 +C 1.12967661 0.16161981 -0.02837059 +O 1.27066258 -0.85027937 0.71679472 +O -0.08680130 0.64742538 -0.29780747 +C -1.22448655 -0.02665330 0.26509907 +C -2.30496357 0.97770192 0.39087947 +H -3.32310763 0.65440386 0.55843923 +H -2.06624143 2.03079715 0.42656926 +C -1.61188802 -1.21907802 -0.59996950 +H -0.93062521 -0.39937570 1.25521732 +H -1.84085520 -0.89142153 -1.61507201 +H -2.49418749 -1.70995812 -0.18511950 +H -0.79607910 -1.94108396 -0.62777905 +""", +) + +entry( + index = 33, + label = "[Li]OC[F][CH]F", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {5,S} +3 O u0 p2 c0 {4,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +5 C u1 p0 c0 {2,S} {4,S} {8,S} +6 Li u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.49837,0.0424733,-5.66606e-05,4.2944e-08,-1.36107e-11,-71028.4,11.9497], Tmin=(10,'K'), Tmax=(738.96,'K')), + NASAPolynomial(coeffs=[7.41565,0.021269,-1.36183e-05,4.11255e-09,-4.73431e-13,-71607.3,-5.76385], Tmin=(738.96,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-590.621,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C-F': 2, 'Li-O': 1, 'C-H': 2, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 7], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -1.23650763 1.26258612 -0.79098760 +O -0.44247398 1.16065055 0.99607463 +C -0.04786550 -0.01283931 1.00312322 +F -1.15518071 -0.25320033 -1.43696281 +C 0.83667041 -0.54734044 0.04051396 +H 1.07502090 -1.59713567 -0.06031662 +F 1.46093059 0.25424291 -0.78475790 +H -0.39528170 -0.72351380 1.76566476 +""", +) + +entry( + index = 34, + label = "[Li]NCCCC[CH2]", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {4,S} {7,S} {18,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +6 C u1 p0 c0 {5,S} {16,S} {17,S} +7 Li u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.80119,0.0551629,-2.26884e-05,1.21082e-09,8.90838e-13,18331.8,12.4252], Tmin=(10,'K'), Tmax=(1619.06,'K')), + NASAPolynomial(coeffs=[28.5932,0.0119151,7.00512e-07,-1.55227e-09,2.57068e-13,7944.29,-126.415], Tmin=(1619.06,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (152.373,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 4, 'Li-N': 1, 'C-H': 10, 'C-N': 1, 'H-N': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -1.46015828 -2.10820754 -0.49388770 +N -2.39825394 -0.70956327 -0.01445316 +C -1.93389234 0.62163717 0.29691563 +C -0.55488649 0.90786655 -0.29214233 +C 0.53740086 -0.05331041 0.16422343 +C 1.94677689 0.39856023 -0.21657539 +C 3.01308881 -0.54849723 0.19151704 +H 3.97417919 -0.55833291 -0.30569424 +H 2.90901784 -1.13476885 1.09715837 +H -3.39164468 -0.74327212 0.17628642 +H -2.60963565 1.40441312 -0.08454692 +H -1.86020307 0.81018571 1.38746610 +H -0.25373400 1.92435118 -0.01247946 +H -0.62126094 0.88776275 -1.38686434 +H 0.47731680 -0.19315373 1.24943427 +H 0.39738596 -1.05059159 -0.28035791 +H 1.99817141 0.58035460 -1.29610542 +H 2.12454412 1.38321035 0.24550484 +""", +) + +entry( + index = 35, + label = "[CH2]CCCCCN[Li]", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {6,S} {8,S} {21,S} +2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +7 C u1 p0 c0 {5,S} {19,S} {20,S} +8 Li u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.99525,0.106387,-0.000345755,8.32832e-07,-7.08193e-10,15525.5,14.4968], Tmin=(10,'K'), Tmax=(406.82,'K')), + NASAPolynomial(coeffs=[0.0775589,0.0803222,-4.77735e-05,1.36997e-08,-1.52064e-12,16216,31.5174], Tmin=(406.82,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (129.055,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C-H': 12, 'H-N': 1, 'Li-N': 1, 'C-N': 1} +1D rotors: +* Invalidated! pivots: [1, 4], dihedral: [2, 1, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 9], invalidation reason: +* Invalidated! pivots: [8, 9], dihedral: [7, 8, 9, 10], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 4.03354134 0.37678961 0.05553249 +H 3.99554295 1.45135046 0.18517273 +H 5.00714732 -0.09087389 -0.01478067 +C 2.79518838 -0.43983177 0.08463634 +C 1.51069456 0.37317509 -0.04492297 +C 0.24713462 -0.47635824 0.00537923 +C -1.03828725 0.33214054 -0.11777227 +C -2.31112886 -0.51880165 -0.07976643 +N -3.54343968 0.22906605 -0.17864851 +Li -4.84578402 0.43281788 0.96566786 +H 2.75611313 -1.02179579 1.01984836 +H 2.83241053 -1.19878317 -0.70866454 +H 1.53485099 0.93476795 -0.98520797 +H 1.47823696 1.12127684 0.75553448 +H 0.23150022 -1.04247106 0.94523811 +H 0.28448613 -1.22496122 -0.79533969 +H -1.02627502 0.89943143 -1.05698026 +H -1.09517703 1.07647118 0.68489066 +H -2.30545210 -1.08166823 0.86650377 +H -2.21546381 -1.28964168 -0.86679117 +H -3.55521144 0.67537458 -1.08957239 +""", +) + +entry( + index = 36, + label = "[Li][O]", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.51957,-0.00177315,1.71094e-05,-3.07253e-08,1.74681e-11,6363.96,4.68653], Tmin=(10,'K'), Tmax=(590.163,'K')), + NASAPolynomial(coeffs=[3.47094,0.00207918,-1.63539e-06,5.63581e-10,-7.07655e-14,6308.35,4.37578], Tmin=(590.163,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (52.9114,'kJ/mol'), + Cp0 = (29.1007,'J/(mol*K)'), + CpInf = (37.4151,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00000000 0.00000000 1.23250091 +O 0.00000000 0.00000000 -0.46218784 +""", +) + +entry( + index = 37, + label = "[Li]C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9801,0.00128367,3.8126e-05,-7.82619e-08,5.13076e-11,11242.2,3.06968], Tmin=(10,'K'), Tmax=(472.733,'K')), + NASAPolynomial(coeffs=[3.24035,0.0114201,-6.33956e-06,1.79439e-09,-2.04304e-13,11268.8,5.62609], Tmin=(472.733,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (93.4689,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 3, 'C-Li': 1} + +External symmetry: 3, optical isomers: 1 + +Geometry: +Li 1.58833477 0.00002454 0.00004695 +C -0.38565076 0.00005576 -0.00005439 +H -0.81719341 0.95893631 -0.31775122 +H -0.81711843 -0.20434197 0.98925955 +H -0.81678794 -0.75500250 -0.67132287 +""", +) + +entry( + index = 38, + label = "[Li]Cl", + molecule = +""" +1 Cl u0 p3 c0 {2,S} +2 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.49072,0.000510289,7.22654e-06,-1.44343e-08,8.06337e-12,-24640.6,5.33178], Tmin=(10,'K'), Tmax=(639.248,'K')), + NASAPolynomial(coeffs=[3.63926,0.00194116,-1.66945e-06,6.19299e-10,-8.2738e-14,-24707.9,4.30445], Tmin=(639.248,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-204.878,'kJ/mol'), + Cp0 = (29.1007,'J/(mol*K)'), + CpInf = (37.4151,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Cl-Li': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00000000 0.00000000 1.72768185 +Cl 0.00000000 0.00000000 -0.30488503 +""", +) + +entry( + index = 39, + label = "C1OC1", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.15854,-0.0108378,8.03707e-05,-1.00439e-07,4.09306e-11,-7420.6,5.89556], Tmin=(10,'K'), Tmax=(759.844,'K')), + NASAPolynomial(coeffs=[-0.327926,0.0250278,-1.46093e-05,4.10729e-09,-4.4602e-13,-7092.37,23.9814], Tmin=(759.844,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-61.666,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4, 'C-O': 2, 'C-C': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 0.72915410 0.00000000 0.36771981 +O -0.00000000 -0.00000000 -0.84539961 +C -0.72915410 0.00000000 0.36771981 +H 1.26479655 -0.91897563 0.58763978 +H 1.26479655 0.91897563 0.58763978 +H -1.26479655 -0.91897563 0.58763978 +H -1.26479655 0.91897563 0.58763978 +""", +) + +entry( + index = 40, + label = "C1NC1", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.18715,-0.0131251,9.95e-05,-1.28248e-07,5.4051e-11,14332.7,6.66098], Tmin=(10,'K'), Tmax=(734.64,'K')), + NASAPolynomial(coeffs=[-0.876427,0.0291911,-1.70103e-05,4.80424e-09,-5.25098e-13,14678.8,26.8201], Tmin=(734.64,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (119.203,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-N': 2, 'C-H': 4, 'H-N': 1, 'C-C': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.02406777 -0.39449704 0.73791224 +N -0.17270445 0.84850250 -0.00000000 +C 0.02406777 -0.39449704 -0.73791224 +H -0.84690064 -0.74838888 1.27634562 +H 0.96897456 -0.55419653 1.24565565 +H 0.67597006 1.39961780 -0.00000000 +H 0.96897456 -0.55419653 -1.24565565 +H -0.84690064 -0.74838888 -1.27634562 +""", +) + +entry( + index = 41, + label = "O=C1CCCCC1", + molecule = +""" +1 O u0 p2 c0 {7,D} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {7,S} {16,S} {17,S} +7 C u0 p0 c0 {1,D} {5,S} {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.98527,0.000434723,0.000190545,-3.27525e-07,1.83817e-10,-29809.1,11.3318], Tmin=(10,'K'), Tmax=(459.284,'K')), + NASAPolynomial(coeffs=[-4.25748,0.0722237,-4.39185e-05,1.28114e-08,-1.43999e-12,-29051.9,44.6846], Tmin=(459.284,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-247.86,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (407.409,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-H': 10, 'C-C': 6} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -2.28085098 0.35125960 -0.00000000 +C -1.15008009 -0.06787088 -0.00000000 +C -0.38997603 -0.34933497 1.27852198 +C 1.00611728 0.28192291 1.25830837 +C 1.77797042 -0.10309297 0.00000000 +C 1.00611728 0.28192291 -1.25830837 +C -0.38997603 -0.34933497 -1.27852198 +H -0.98755522 -0.00214665 2.12109175 +H -0.29118132 -1.43840232 1.36376147 +H 1.55596239 -0.01619612 2.15366486 +H 0.90640171 1.37169545 1.30209744 +H 1.96013668 -1.18423214 0.00000000 +H 2.75837907 0.37898239 0.00000000 +H 1.55596239 -0.01619612 -2.15366486 +H 0.90640171 1.37169545 -1.30209744 +H -0.98755522 -0.00214665 -2.12109175 +H -0.29118132 -1.43840232 -1.36376147 +""", +) + +entry( + index = 42, + label = "O=C1CC1", + molecule = +""" +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.1043,-0.00973475,0.00013257,-2.32507e-07,1.32647e-10,1058.28,7.35187], Tmin=(10,'K'), Tmax=(551.361,'K')), + NASAPolynomial(coeffs=[1.18371,0.0284933,-1.77882e-05,5.34833e-09,-6.17852e-13,1121.33,17.3544], Tmin=(551.361,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (8.78948,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-H': 4, 'C-C': 3} + +External symmetry: 2, optical isomers: 1 + +Geometry: +O 0.00000000 0.00000000 1.57300069 +C 0.00000000 0.00000000 0.38289087 +C 0.78107690 0.00000000 -0.85521854 +C -0.78107690 0.00000000 -0.85521854 +H 1.28168734 0.91347312 -1.15437963 +H 1.28168734 -0.91347312 -1.15437963 +H -1.28168734 -0.91347312 -1.15437963 +H -1.28168734 0.91347312 -1.15437963 +""", +) + +entry( + index = 43, + label = "[Li]O[C]1CC1", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92541,0.00438968,0.000101274,-1.94156e-07,1.13181e-10,7597.21,10.1151], Tmin=(10,'K'), Tmax=(558.745,'K')), + NASAPolynomial(coeffs=[2.15404,0.0337949,-2.25639e-05,7.17083e-09,-8.67718e-13,7534.1,15.2938], Tmin=(558.745,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (63.1366,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 3, 'Li-O': 1, 'C-H': 4, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.46847910 -1.21810224 -0.02153035 +O 1.36468792 0.52262286 0.11312445 +C 0.19356543 0.28538961 -0.39473633 +C -1.14214135 0.62701271 0.06884978 +C -0.75712079 -0.86859429 0.05373887 +H -1.89668937 0.93825984 -0.64481975 +H -1.24070484 1.07980392 1.05250887 +H -0.68160770 -1.30693013 1.05293898 +H -1.27118386 -1.49876129 -0.66471434 +""", +) + +entry( + index = 44, + label = "O=C1OCCO1", + molecule = +""" +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.99067,0.000138568,0.000103653,-1.68456e-07,8.69454e-11,-63266.7,10.3586], Tmin=(10,'K'), Tmax=(573.934,'K')), + NASAPolynomial(coeffs=[-0.752166,0.0415367,-2.63484e-05,7.87839e-09,-8.97063e-13,-62859.7,29.4095], Tmin=(573.934,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-526.042,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-H': 4, 'C-O': 4, 'C-C': 1} + +External symmetry: 2, optical isomers: 2 + +Geometry: +O 0.00000000 -0.00000000 2.02881514 +C 0.00000000 -0.00000000 0.84502848 +O 0.09573356 1.10346204 0.07318854 +C -0.10560004 0.75551364 -1.29156783 +C 0.10560004 -0.75551364 -1.29156783 +O -0.09573356 -1.10346204 0.07318854 +H 0.61369341 1.29612152 -1.90357878 +H -1.11942034 1.03788927 -1.58286866 +H -0.61369341 -1.29612152 -1.90357878 +H 1.11942034 -1.03788927 -1.58286866 +""", +) + +entry( + index = 45, + label = "[Li]O[C]1CCCCC1", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {7,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} +7 C u1 p0 c0 {1,S} {5,S} {6,S} +8 Li u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.8358,0.0301701,6.53402e-05,-1.00256e-07,3.94888e-11,-19052.6,11.8891], Tmin=(10,'K'), Tmax=(894.009,'K')), + NASAPolynomial(coeffs=[3.17063,0.0612979,-3.41209e-05,9.13542e-09,-9.50763e-13,-20058.7,8.73168], Tmin=(894.009,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-158.343,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 10, 'Li-O': 1, 'C-O': 1, 'C-C': 6} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -3.81992791 -0.00173183 0.04499010 +O -2.21273459 -0.00030174 -0.06822527 +C -0.89600115 0.00005326 -0.16705610 +C -0.18544948 -1.27945473 0.15824427 +C 1.28904316 -1.25749629 -0.24197781 +C 1.98400373 0.00049241 0.27042549 +C 1.28850915 1.25815752 -0.24211028 +C -0.18596580 1.27978220 0.15819538 +H -0.25678018 -1.46884748 1.24805788 +H -0.70460685 -2.11373955 -0.32394165 +H 1.36505356 -1.28497941 -1.33470439 +H 1.79552326 -2.15160721 0.13338842 +H 1.96817680 0.00046262 1.36769823 +H 3.03665722 0.00068932 -0.02736734 +H 1.36435952 1.28531101 -1.33485815 +H 1.79474974 2.15248830 0.13299590 +H -0.25738416 1.46913119 1.24799196 +H -0.70545376 2.11382018 -0.32404509 +""", +) + +entry( + index = 46, + label = "[Li]O[C]1OCCO1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u1 p0 c0 {4,S} {5,S} {6,S} +4 O u0 p2 c0 {1,S} {3,S} +5 O u0 p2 c0 {2,S} {3,S} +6 O u0 p2 c0 {3,S} {11,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 Li u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83714,0.0168022,7.22802e-05,-1.36044e-07,7.04728e-11,-50977.7,11.7806], Tmin=(10,'K'), Tmax=(662.482,'K')), + NASAPolynomial(coeffs=[3.31443,0.039908,-2.52069e-05,7.51437e-09,-8.55347e-13,-51346.2,10.783], Tmin=(662.482,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-423.873,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 5, 'Li-O': 1, 'C-H': 4, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[3, 7]]) broke during the scan. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.89232775 -1.29939317 -0.38818616 +O 1.89403888 0.45070065 -0.02514785 +C 0.69545969 0.38805297 0.36544262 +O 0.13096585 -1.04258149 0.19605211 +C -1.24044553 -0.92279716 -0.10992455 +C -1.51322772 0.57637093 0.05760253 +O -0.27289314 1.17398969 -0.24010159 +H -1.84007347 -1.53349604 0.56895659 +H -1.42736929 -1.24618904 -1.13907539 +H -2.25976695 0.95731946 -0.63732034 +H -1.81499544 0.80822262 1.08458449 +""", +) + +entry( + index = 47, + label = "[Li]OC1OCCC1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 O u0 p2 c0 {3,S} {4,S} +6 O u0 p2 c0 {3,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 Li u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92089,0.00504173,0.000174249,-3.46302e-07,2.18934e-10,-53845.2,11.6977], Tmin=(10,'K'), Tmax=(474.985,'K')), + NASAPolynomial(coeffs=[-0.769808,0.0582708,-3.71992e-05,1.13215e-08,-1.31983e-12,-53554.5,29.2054], Tmin=(474.985,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-447.714,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (332.579,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'C-C': 3, 'C-H': 7, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 7]]) broke during the scan.Bond ([[3, 8]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[6, 7]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.The rotor scan has a barrier of 567.44 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.83335934 -1.33297142 -0.49712635 +O 1.94704410 0.37056426 -0.10887290 +C 0.74548984 0.39269432 0.40749116 +O 0.12940109 -1.05379161 0.23260994 +C -1.23535218 -0.97203811 -0.12558370 +C -1.63494142 0.49414403 0.04422156 +C -0.34023398 1.23307384 -0.25751110 +H 0.71455570 0.52085242 1.50641759 +H -1.37199009 -1.28955549 -1.16773849 +H -1.82416558 -1.64126330 0.50839113 +H -2.46271976 0.77215899 -0.60909759 +H -1.94674749 0.68095937 1.07498879 +H -0.32455007 2.25326242 0.12740471 +H -0.13257969 1.26705064 -1.33069460 +""", +) + +entry( + index = 48, + label = "[Li]OC1OCCCC1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {14,S} +5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +6 O u0 p2 c0 {4,S} {5,S} +7 O u0 p2 c0 {4,S} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 Li u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91052,0.00583153,0.000220235,-4.45364e-07,2.89139e-10,-58472.5,12.1113], Tmin=(10,'K'), Tmax=(453.537,'K')), + NASAPolynomial(coeffs=[-2.02396,0.0722102,-4.57334e-05,1.38426e-08,-1.60801e-12,-58078.6,34.4577], Tmin=(453.537,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-486.184,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (407.409,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'C-C': 4, 'C-H': 9, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 8]]) broke during the scan.Bond ([[3, 9]]) broke during the scan.Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformersBond ([[2, 3]]) broke during the scan.The rotor scan has a barrier of 507.96 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 2.22008082 -1.21899049 0.67191350 +O 2.22309420 0.38532527 -0.02080708 +C 0.96341410 0.32280219 -0.39049774 +O 0.45218010 -1.05113271 0.08447063 +C -0.87818729 -1.34304962 -0.27368391 +C -1.83832253 -0.32074549 0.31278457 +C -1.43795485 1.08898197 -0.11229889 +C 0.02769472 1.35964938 0.21797880 +H 0.79940038 0.27034925 -1.48956011 +H -0.96859066 -1.35307035 -1.37020403 +H -1.10312207 -2.35114701 0.08395125 +H -1.81382490 -0.40020224 1.40456882 +H -2.85784528 -0.55342535 -0.00751903 +H -2.08204244 1.82947313 0.36810568 +H -1.59423506 1.19643104 -1.19211446 +H 0.19221128 1.35361470 1.30023394 +H 0.34151814 2.33896639 -0.15087677 +""", +) + +entry( + index = 49, + label = "[Li]OC1OCC1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 O u0 p2 c0 {2,S} {3,S} +5 O u0 p2 c0 {2,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 Li u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93288,0.00424663,0.000136317,-2.76483e-07,1.76972e-10,-44010.6,10.5997], Tmin=(10,'K'), Tmax=(479.292,'K')), + NASAPolynomial(coeffs=[0.712286,0.0440019,-2.84028e-05,8.68886e-09,-1.01355e-12,-43849.8,22.2256], Tmin=(479.292,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-365.942,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'C-C': 2, 'C-H': 5, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: The rotor scan has a barrier of 90.27 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.33947206 -1.34810026 0.60912991 +O 1.66007755 0.33271675 0.13695932 +C 0.51078970 0.38897307 -0.44620822 +O -0.27673456 -1.02711709 -0.25435710 +C -1.44571795 -0.28956893 0.11132748 +C -0.71437199 1.04218698 0.22836750 +H 0.52111616 0.51877645 -1.54206113 +H -1.91314735 -0.67454134 1.02206914 +H -2.18615342 -0.31855856 -0.69407773 +H -0.47136367 1.32127247 1.25359441 +H -1.14600096 1.89497054 -0.29474911 +""", +) + +entry( + index = 50, + label = "O=CCCO[Li]", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 O u0 p2 c0 {2,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {3,S} +11 Li u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88354,0.00884873,0.000164108,-4.47642e-07,3.82949e-10,-48868.4,10.5908], Tmin=(10,'K'), Tmax=(377.297,'K')), + NASAPolynomial(coeffs=[2.81919,0.0379195,-2.21809e-05,6.47225e-09,-7.43456e-13,-48914.7,13.0104], Tmin=(377.297,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-406.303,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (249.434,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 1, 'C-C': 2, 'C-H': 5, 'Li-O': 1, 'C=O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 89.87 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 2 3 4 10 F +D 2 3 4 5 F +A 2 3 4 F +A 4 5 6 F +D 9 3 4 11 F +D 10 4 5 6 F +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 105.67 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 3 4 10 F +A 4 3 8 F +D 2 3 8 4 F +A 4 5 6 F +D 7 2 3 8 F +D 10 4 5 6 F +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformersThe rotor scan has a barrier of 88.92 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.53966491 -0.68272833 0.02367939 +C 1.21478713 0.48067618 0.20826516 +C 0.02329769 1.10745723 -0.39387658 +C -1.27615201 0.44396372 0.23789408 +O -1.32916871 -0.88154911 0.02181122 +Li 0.02746946 -1.85574741 -0.31907723 +H 1.81323396 1.07678961 0.91993496 +H -0.01398599 0.88352649 -1.46284254 +H 0.03197558 2.18790257 -0.23938276 +H -1.29062878 0.71995065 1.31224104 +H -2.10708634 1.00618934 -0.22583976 +""", +) + +entry( + index = 51, + label = "[Li]OC1OC1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u0 p2 c0 {1,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 Li u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93489,0.00421155,9.68902e-05,-2.08348e-07,1.38624e-10,-46768.8,8.7088], Tmin=(10,'K'), Tmax=(480.494,'K')), + NASAPolynomial(coeffs=[2.45461,0.0289076,-1.8832e-05,5.80504e-09,-6.82805e-13,-46769.3,13.279], Tmin=(480.494,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-388.872,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'C-C': 1, 'C-H': 3, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[3, 5]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.Bond ([[2, 3]]) broke during the scan.Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.15359250 -1.71744906 0.00031728 +O -1.36066853 -0.46655705 0.00109012 +C -0.79929452 0.61903822 0.00001227 +O 1.32952293 -0.44810807 -0.00088421 +C 0.69381253 0.73541656 -0.00125216 +H -1.40569919 1.54408640 -0.00029379 +H 0.91243172 1.39704153 -0.87411977 +H 0.91413185 1.39861824 0.86995157 +""", +) + +entry( + index = 52, + label = "O=CCO[Li]", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 H u0 p0 c0 {2,S} +8 Li u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92713,0.00443012,9.16376e-05,-1.86216e-07,1.14963e-10,-46853.1,8.73538], Tmin=(10,'K'), Tmax=(534.634,'K')), + NASAPolynomial(coeffs=[2.97344,0.0274504,-1.75172e-05,5.47027e-09,-6.5863e-13,-46978.2,10.6161], Tmin=(534.634,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-389.585,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (178.761,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 1, 'C-C': 1, 'C-H': 3, 'Li-O': 1, 'C=O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 100.45 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 2 3 4 F +A 3 4 5 F +D 2 3 4 5 F +B 4 5 F +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformersThe rotor scan has a barrier of 101.14 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 1.36115159 -0.46550916 -0.00028525 +C 0.79899030 0.61969161 -0.00011921 +C -0.69424198 0.73493243 0.00017701 +O -1.32904732 -0.44907746 0.00009748 +Li -0.15215519 -1.71761081 -0.00008420 +H 1.40487975 1.54507553 -0.00025474 +H -0.91441634 1.39734857 -0.87168839 +H -0.91413074 1.39706715 0.87232004 +""", +) + +entry( + index = 53, + label = "[Li]OC[=O]OC", + molecule = +""" +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.65964,0.0337109,-6.80069e-05,1.54816e-07,-1.36627e-10,-86561.4,9.89961], Tmin=(10,'K'), Tmax=(405.174,'K')), + NASAPolynomial(coeffs=[2.52792,0.0330547,-2.17858e-05,6.71084e-09,-7.84836e-13,-86372.6,15.5352], Tmin=(405.174,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-719.72,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (199.547,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'C-H': 3, 'Li-O': 1, 'C=O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.The rotor scan has a barrier of 352.68 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 2, max scan energy: 39.88 kJ/mol +pivots: [5, 6], dihedral: [3, 5, 6, 7], rotor symmetry: 3, max scan energy: 3.18 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.32284608 -0.71577753 -0.00046298 +O 1.39855048 0.88819669 0.00014018 +C 0.40350293 0.12322936 0.00004781 +O 0.50524507 -1.13575354 -0.00017499 +O -0.80374725 0.69940844 0.00007642 +C -1.92343122 -0.17595220 -0.00002471 +H -1.92330319 -0.81024787 0.88695871 +H -1.92337357 -0.80995368 -0.88721960 +H -2.80116502 0.46706571 0.00011493 +""", +) + +entry( + index = 54, + label = "[Li][CH2]", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96956,0.00188154,2.92061e-05,-6.46579e-08,4.23053e-11,33594.1,3.69086], Tmin=(10,'K'), Tmax=(529.478,'K')), + NASAPolynomial(coeffs=[4.19856,0.00688631,-4.05182e-06,1.24028e-09,-1.52138e-13,33475.4,1.84018], Tmin=(529.478,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (279.307,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 1, 'C-H': 2} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li -1.51921212 0.00003924 0.00000000 +C 0.40395391 0.00027743 0.00000000 +H 1.06792406 0.00069435 -0.87552771 +H 1.06792406 0.00069435 0.87552771 +""", +) + +entry( + index = 55, + label = "[Li][CH]C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 Li u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83896,0.014641,-2.77573e-06,-2.91078e-09,1.21661e-12,31835.6,7.29131], Tmin=(10,'K'), Tmax=(1260.9,'K')), + NASAPolynomial(coeffs=[5.23763,0.0140264,-6.59201e-06,1.51126e-09,-1.3685e-13,31179,-0.9857], Tmin=(1260.9,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (264.68,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (153.818,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C-H': 4, 'C-Li': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 5], rotor symmetry: 3, max scan energy: 5.58 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.18648505 -0.51266855 0.00922212 +C 0.46186842 0.35146065 -0.00199992 +C -0.94787801 -0.18041668 -0.00053411 +H 0.40368633 1.45143534 -0.01143448 +H -1.52025030 0.17321966 0.87085441 +H -1.51744725 0.16028688 -0.87886530 +H -1.00460945 -1.27373269 0.00753775 +""", +) + +entry( + index = 56, + label = "[Li]N=C", + molecule = +""" +1 N u0 p1 c0 {2,D} {3,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83557,0.0141172,-2.70687e-05,4.40958e-08,-2.71128e-11,17218,4.88537], Tmin=(10,'K'), Tmax=(563.802,'K')), + NASAPolynomial(coeffs=[3.23751,0.0124767,-7.05137e-06,1.91751e-09,-2.03003e-13,17379,8.25719], Tmin=(563.802,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (143.149,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 2, 'Li-N': 1, 'C=N': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 2.05213685 -0.00062105 -0.00039192 +N 0.33517664 0.00050873 0.00034250 +C -0.90883921 -0.00026548 -0.00018643 +H -1.52550321 0.92408078 -0.00046447 +H -1.52429411 -0.92539737 -0.00046062 +""", +) + +entry( + index = 57, + label = "[Li]N=[CH]", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,D} {3,S} +2 C u1 p0 c0 {1,D} {4,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.8009,0.0167863,-3.83386e-05,5.08562e-08,-2.60193e-11,30411.9,6.454], Tmin=(10,'K'), Tmax=(581.39,'K')), + NASAPolynomial(coeffs=[4.68385,0.00714334,-4.25369e-06,1.21555e-09,-1.34455e-13,30369.6,3.19176], Tmin=(581.39,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (252.843,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 1, 'Li-N': 1, 'C=N': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.97819865 0.02676427 0.00000000 +N 0.23170233 0.03149534 0.00000000 +C -0.96609189 -0.15577133 0.00000000 +H -1.75486606 0.63803122 0.00000000 +""", +) + +entry( + index = 58, + label = "[Li][S]", + molecule = +""" +multiplicity 2 +1 S u1 p2 c0 {2,S} +2 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.48776,0.000701963,8.14522e-06,-1.80281e-08,1.0915e-11,14484.2,6.02553], Tmin=(10,'K'), Tmax=(604.669,'K')), + NASAPolynomial(coeffs=[3.78943,0.00163453,-1.43209e-06,5.39883e-10,-7.3114e-14,14394.2,4.27926], Tmin=(604.669,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (120.423,'kJ/mol'), + Cp0 = (29.1007,'J/(mol*K)'), + CpInf = (37.4151,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00000000 0.00000000 1.81882624 +S 0.00000000 0.00000000 -0.34083611 +""", +) + +entry( + index = 59, + label = "[Li][N]C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 N u1 p1 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86489,0.0155446,-5.95928e-05,1.80001e-07,-1.70998e-10,30136,5.33235], Tmin=(10,'K'), Tmax=(397.225,'K')), + NASAPolynomial(coeffs=[2.22119,0.01726,-1.0045e-05,2.81655e-09,-3.06131e-13,30383.6,13.2181], Tmin=(397.225,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (250.557,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (128.874,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 3, 'C-N': 1, 'Li-N': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 0.02 kJ/mol (set as a FreeRotor) + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.16642962 0.00442068 -0.03466853 +N 0.46222864 0.00769310 0.01381063 +C -0.94027949 -0.00487560 0.02982699 +H -1.38888223 -0.55698473 0.87533430 +H -1.41328968 0.99304064 -0.00838381 +H -1.29324600 -0.52719159 -0.87771683 +""", +) + +entry( + index = 60, + label = "[Li]OC=C", + molecule = +""" +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.98979,0.0116021,8.90767e-06,-1.54016e-08,5.39156e-12,-19251.8,8.24293], Tmin=(10,'K'), Tmax=(1105.97,'K')), + NASAPolynomial(coeffs=[5.79537,0.014206,-7.01248e-06,1.66253e-09,-1.53777e-13,-20209.8,-3.17535], Tmin=(1105.97,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-160.027,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (153.818,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 3, 'Li-O': 1, 'C-O': 1, 'C=C': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 2, max scan energy: 0.09 kJ/mol (set as a FreeRotor) + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.41820203 -0.51253326 0.00001356 +O 0.92308402 0.09742846 -0.00000753 +C -0.33646448 0.45418498 -0.00007440 +C -1.40272194 -0.35593443 -0.00002042 +H -0.51409438 1.53731982 -0.00000833 +H -1.29276427 -1.43489140 0.00000876 +H -2.40046950 0.06168265 0.00002845 +""", +) + +entry( + index = 61, + label = "[Li]N[Li]", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 Li u0 p0 c0 {1,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90065,0.00703115,5.12111e-05,-1.70111e-07,1.46039e-10,20038.7,4.93326], Tmin=(10,'K'), Tmax=(443.899,'K')), + NASAPolynomial(coeffs=[5.91773,0.00619105,-4.53073e-06,1.58352e-09,-2.07286e-13,19688.9,-5.08363], Tmin=(443.899,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (166.604,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 2, 'H-N': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 1.59909821 -0.47037659 -0.00013831 +N -0.00000054 0.22511536 0.00012908 +Li -1.59909955 -0.47036976 -0.00013831 +H 0.00001630 1.24653648 -0.00066453 +""", +) + +entry( + index = 62, + label = "[Li]N[[Li]][Li]", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 Li u0 p0 c0 {1,S} +3 Li u0 p0 c0 {1,S} +4 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.81383,0.0156267,1.58498e-05,-1.09407e-07,1.10781e-10,33331.5,5.22518], Tmin=(10,'K'), Tmax=(422.639,'K')), + NASAPolynomial(coeffs=[6.00268,0.008477,-6.92386e-06,2.46572e-09,-3.19204e-13,33025.4,-4.88304], Tmin=(422.639,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (277.13,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 3} + +External symmetry: 6, optical isomers: 1 + +Geometry: +Li 1.24388269 1.20065683 -0.00020422 +N 0.00046802 -0.00069642 0.00011736 +Li -1.66153404 0.47568780 -0.00020573 +Li 0.41938166 -1.67812095 -0.00020233 +""", +) + +entry( + index = 63, + label = "[Li]S[Li]", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86856,0.0141853,-3.65516e-05,5.18374e-08,-2.9536e-11,-4035.21,7.2714], Tmin=(10,'K'), Tmax=(428.812,'K')), + NASAPolynomial(coeffs=[4.86051,0.00493221,-4.18398e-06,1.51581e-09,-1.98111e-13,-4120.28,3.32573], Tmin=(428.812,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-33.5416,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 2} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.96885897 0.00000000 0.49067031 +S 0.00000000 0.00000000 -0.17847632 +Li -1.96885897 0.00000000 0.49067031 +""", +) + +entry( + index = 64, + label = "[Li][N][Li]", + molecule = +""" +multiplicity 2 +1 N u1 p1 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.38986,0.0122067,-3.72193e-05,7.43691e-08,-6.12596e-11,47306.7,5.60971], Tmin=(10,'K'), Tmax=(297.569,'K')), + NASAPolynomial(coeffs=[3.86841,0.0057739,-4.79238e-06,1.72024e-09,-2.23936e-13,47278.3,3.88106], Tmin=(297.569,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (393.338,'kJ/mol'), + Cp0 = (29.1007,'J/(mol*K)'), + CpInf = (54.0441,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 2} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 0.00000000 -0.00020175 1.75971927 +N 0.00000000 0.00017294 -0.00000022 +Li 0.00000000 -0.00020176 -1.75971876 +""", +) + +entry( + index = 65, + label = "[Lip]", + molecule = +""" +1 Li u0 p0 c+1 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5,1.99051e-15,-1.1909e-17,2.10806e-20,-1.11018e-23,63352,1.74004], Tmin=(10,'K'), Tmax=(794.005,'K')), + NASAPolynomial(coeffs=[2.5,1.52667e-14,-1.58445e-17,6.63089e-21,-9.62112e-25,63352,1.74004], Tmin=(794.005,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (526.738,'kJ/mol'), + Cp0 = (20.7862,'J/(mol*K)'), + CpInf = (20.7862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00000000 0.00000000 0.00000000 +""", +) + +entry( + index = 66, + label = "[Li]O[CH]OC", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u1 p0 c0 {1,S} {2,S} {9,S} +5 Li u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.63714,0.0350916,-7.124e-05,1.35265e-07,-1.01916e-10,-32694.7,10.5138], Tmin=(10,'K'), Tmax=(443.395,'K')), + NASAPolynomial(coeffs=[3.22395,0.0290546,-1.77838e-05,5.22363e-09,-5.91509e-13,-32562.1,13.2535], Tmin=(443.395,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-271.849,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (203.705,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'C-H': 4, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: Bond ([[1, 5]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[1, 3]]) broke during the scan.Bond ([[3, 5]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies +pivots: [5, 6], dihedral: [3, 5, 6, 7], rotor symmetry: 3, max scan energy: 4.16 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 5], invalidation reason: Significant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -1.03857386 -1.50184097 0.00809784 +O -1.73352647 0.13140005 -0.06318938 +C -0.56669713 0.66784891 -0.07587473 +H -0.33829942 1.54358645 0.55714264 +O 0.46040589 -0.37188841 0.15429302 +C 1.77670709 0.06072398 -0.07599580 +H 2.45412720 -0.76467364 0.14510036 +H 2.02652553 0.90251337 0.57904743 +H 1.90985604 0.37589994 -1.11558237 +""", +) + +entry( + index = 67, + label = "[Li]OCCC[CH2]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 C u1 p0 c0 {3,S} {13,S} {14,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.35709,0.070894,-0.000283588,7.45283e-07,-6.70718e-10,-10748.6,14.3032], Tmin=(10,'K'), Tmax=(387.288,'K')), + NASAPolynomial(coeffs=[0.931357,0.0507798,-3.07456e-05,8.91367e-09,-9.95967e-13,-10221.9,28.0782], Tmin=(387.288,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-89.3964,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (320.107,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-H': 8, 'C-C': 3, 'C-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 2, max scan energy: 0.01 kJ/mol (set as a FreeRotor) +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 22.89 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 12 5 6 7 F +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Another conformer for [Li]OCCC[CH2] exists which is 13.51 kJ/mol lower.Another conformer for [Li]OCCC[CH2] exists which is 13.51 kJ/mol lower. But unable to propose troubleshooting methods. +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 2, max scan energy: 1.43 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 2.65156680 -1.70789057 0.30718437 +O 1.83310321 -0.36794508 0.02854412 +C 1.16086153 0.80508387 -0.19358600 +C -0.28166293 0.77258504 0.31360080 +C -1.13869218 -0.27090054 -0.39648057 +C -2.50642918 -0.41383081 0.15735993 +H -3.31337560 -0.82997659 -0.43238641 +H 1.13386102 1.05295006 -1.27218772 +H 1.66639133 1.65735811 0.29426923 +H -0.73412464 1.76361142 0.19363369 +H -0.26454616 0.55606672 1.38839070 +H -1.19039080 -0.03881783 -1.46757237 +H -0.60407635 -1.23258534 -0.34162721 +H -2.70330945 -0.20459326 1.20218938 +""", +) + +entry( + index = 68, + label = "[Li]S", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96923,0.0019845,1.99192e-05,-5.32821e-08,3.90783e-11,-5024.44,5.08461], Tmin=(10,'K'), Tmax=(504.914,'K')), + NASAPolynomial(coeffs=[4.66999,0.00286084,-1.78023e-06,5.82381e-10,-7.59105e-14,-5177.14,1.37135], Tmin=(504.914,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-41.7832,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 1, 'H-S': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.84021343 -0.04837003 0.00000000 +S -0.30984691 0.08578287 0.00000000 +H -0.56302646 -1.22984230 0.00000000 +""", +) + +entry( + index = 69, + label = "[Li]O[C]1CCCC1", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +6 C u1 p0 c0 {1,S} {4,S} {5,S} +7 Li u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93752,0.0286225,3.48577e-05,-5.50632e-08,1.99394e-11,-13557,11.7049], Tmin=(10,'K'), Tmax=(1026.69,'K')), + NASAPolynomial(coeffs=[6.51702,0.0432667,-2.2616e-05,5.68358e-09,-5.57074e-13,-15388.1,-7.14593], Tmin=(1026.69,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-112.619,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (357.522,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'Li-O': 1, 'C-H': 8, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -3.54158338 0.00311757 0.17095482 +O -1.94125323 0.01045503 -0.01348004 +C -0.63838963 0.01973540 -0.18280423 +C 0.20293966 1.22593114 0.10887890 +C 1.62262727 0.73264867 -0.17533463 +C 1.59216849 -0.74252280 0.25122025 +C 0.18831035 -1.23673134 -0.13059194 +H -0.07732366 2.09640786 -0.49439304 +H 0.10177795 1.53586568 1.16626735 +H 2.39486644 1.30348604 0.34479756 +H 1.82682018 0.80494636 -1.24781219 +H 1.71618179 -0.80378973 1.33675718 +H 2.39798069 -1.32747238 -0.19740416 +H -0.21404360 -1.94764786 0.60512411 +H 0.19696832 -1.76962200 -1.09263082 +""", +) + +entry( + index = 70, + label = "[Li]O[C]1CCC1", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {5,S} {6,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 C u1 p0 c0 {1,S} {3,S} {4,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93888,0.0233308,2.54736e-05,-4.24544e-08,1.57e-11,-1104.3,10.353], Tmin=(10,'K'), Tmax=(1015.42,'K')), + NASAPolynomial(coeffs=[6.28302,0.0333074,-1.76429e-05,4.48549e-09,-4.441e-13,-2570.74,-5.86875], Tmin=(1015.42,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-9.104,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 4, 'Li-O': 1, 'C-H': 6, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Could not read energies + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -3.25237932 -0.00058684 0.16210418 +O -1.65036734 0.00124157 -0.03926158 +C -0.36231899 0.00039519 -0.25332717 +C 0.63346917 1.09701247 0.04241226 +C 1.72714666 -0.00124672 0.01941377 +C 0.63180377 -1.09780903 0.04208321 +H 0.73454791 1.91820676 -0.67498982 +H 0.50017518 1.53917793 1.04310533 +H 2.30237676 -0.00157985 -0.90648270 +H 2.41816730 -0.00196854 0.86227331 +H 0.49785262 -1.54001513 1.04268678 +H 0.73164766 -1.91902109 -0.67549181 +""", +) + +entry( + index = 71, + label = "[Li]N[C]1CCC1", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {5,S} {6,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 C u1 p0 c0 {1,S} {3,S} {4,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83964,0.0229529,4.34231e-05,-7.20658e-08,2.98999e-11,27958,11.1235], Tmin=(10,'K'), Tmax=(854.242,'K')), + NASAPolynomial(coeffs=[3.66685,0.0426371,-2.42848e-05,6.64068e-09,-7.03955e-13,27298.8,7.89894], Tmin=(854.242,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (232.487,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 4, 'Li-N': 1, 'C-H': 6, 'H-N': 1, 'C-N': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for [Li]N[C]1CCC1 exists which is 2.19 kJ/mol lower.Another conformer for [Li]N[C]1CCC1 exists which is 2.19 kJ/mol lower. But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 2.12137304 -1.20878198 0.39538403 +N 1.73816105 0.46469490 -0.06760718 +C 0.41006639 0.26847778 -0.26987465 +C -0.81764282 1.04886068 0.13975562 +C -1.61508070 -0.27261533 0.01699972 +C -0.28777320 -1.06173673 -0.09237307 +H 1.99100428 1.44023735 -0.10077547 +H -0.77371387 1.41925941 1.17731508 +H -1.13934712 1.87780024 -0.49781578 +H -2.25117726 -0.52985237 0.86398655 +H -2.20621556 -0.33216598 -0.89626521 +H -0.06166060 -1.58574625 0.87540783 +H -0.22177374 -1.81252198 -0.89103837 +""", +) + +entry( + index = 72, + label = "[Li]N[C]1CC1", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {4,S} {5,S} {10,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91514,0.00507845,0.00011502,-2.25656e-07,1.34999e-10,34629.6,10.4845], Tmin=(10,'K'), Tmax=(544.769,'K')), + NASAPolynomial(coeffs=[2.11505,0.0369648,-2.41827e-05,7.60098e-09,-9.14215e-13,34548.7,15.533], Tmin=(544.769,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (287.894,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 3, 'Li-N': 1, 'C-H': 4, 'H-N': 1, 'C-N': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformersBond ([[3, 5]]) broke during the scan.Significant difference observed between consecutive conformersThe rotor scan has a barrier of 149.32 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.44127103 -1.34532895 0.04945053 +N 1.41392218 0.42178528 -0.11829191 +C 0.16564039 0.24093601 0.40854955 +C -1.16129392 0.64999160 -0.05786186 +C -0.79415443 -0.83596650 -0.07951571 +H 1.68844980 1.39187552 -0.11297016 +H -1.91348796 0.96332389 0.65791161 +H -1.24350692 1.12656757 -1.03269162 +H -1.31329625 -1.48441404 0.62025372 +H -0.69867618 -1.25380598 -1.08665912 +""", +) + +entry( + index = 73, + label = "[Li]O[C]1OC[F]C[F]O1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {10,S} +3 C u1 p0 c0 {4,S} {5,S} {6,S} +4 O u0 p2 c0 {1,S} {3,S} +5 O u0 p2 c0 {2,S} {3,S} +6 O u0 p2 c0 {3,S} {11,S} +7 F u0 p3 c0 {1,S} +8 F u0 p3 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 Li u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.62801,0.034916,3.70735e-05,-1.12874e-07,6.72118e-11,-106338,13.6645], Tmin=(10,'K'), Tmax=(650.486,'K')), + NASAPolynomial(coeffs=[6.95108,0.0383496,-2.58832e-05,8.05619e-09,-9.4442e-13,-107275,-4.81986], Tmin=(650.486,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-884.191,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 5, 'Li-O': 1, 'C-F': 2, 'C-H': 2, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 2]]) broke during the scan.Bond ([[3, 4]]) broke during the scan. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 2.31216787 -1.02869677 -0.26921855 +O 2.21551058 0.71788977 0.18177824 +C 1.02915949 0.80141297 -0.19921834 +O 0.54943282 -0.56168751 -0.86406925 +C -0.66106558 -0.88728198 -0.34335072 +F -0.50714801 -1.90574727 0.59952950 +C -1.13168119 0.37555729 0.38806052 +F -1.88199254 1.12964501 -0.48825733 +O 0.01657502 1.01726482 0.75460292 +H -1.35910508 -1.25095412 -1.09810642 +H -1.74049887 0.17685648 1.26948942 +""", +) + +entry( + index = 74, + label = "[Li]O[C]1OC=CO1", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {4,S} {7,S} +3 C u0 p0 c0 {2,D} {5,S} {8,S} +4 O u0 p2 c0 {1,S} {2,S} +5 O u0 p2 c0 {1,S} {3,S} +6 O u0 p2 c0 {1,S} {9,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 Li u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86412,0.00832872,0.000129066,-2.8319e-07,1.81422e-10,-37308.3,11.9635], Tmin=(10,'K'), Tmax=(537.332,'K')), + NASAPolynomial(coeffs=[4.30212,0.0341831,-2.43855e-05,8.0357e-09,-9.91309e-13,-37775.6,6.2114], Tmin=(537.332,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-310.245,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 5, 'Li-O': 1, 'C-H': 2, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 2]]) broke during the scan.Bond ([[3, 7]]) broke during the scan.Bond ([[1, 4]]) broke during the scan. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.76319420 -1.27108521 0.59906957 +O 1.80575033 0.43882088 0.09017800 +C 0.65821270 0.35580430 -0.42501099 +O 0.05574337 -1.05778288 -0.22838511 +C -1.27321942 -0.83852019 0.02378339 +C -1.51157289 0.45695000 0.16269662 +O -0.37912860 1.20170468 0.04002300 +H -1.94223832 -1.68198988 0.06175783 +H -2.43518699 0.97874604 0.34905300 +""", +) + +entry( + index = 75, + label = "[Li]O[C]1OCC[C]O1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {5,S} {6,S} {7,S} +5 O u0 p2 c0 {1,S} {4,S} +6 O u0 p2 c0 {2,S} {4,S} +7 O u0 p2 c0 {4,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 Li u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.65683,0.029923,7.07203e-05,-1.6132e-07,9.43272e-11,-56409.8,12.7593], Tmin=(10,'K'), Tmax=(591.212,'K')), + NASAPolynomial(coeffs=[3.28389,0.05154,-3.25697e-05,9.77914e-09,-1.12351e-12,-56699.4,11.5404], Tmin=(591.212,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-469.068,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (328.422,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 5, 'Li-O': 1, 'C-H': 6, 'C-C': 2} +1D rotors: +pivots: [6, 7], dihedral: [5, 6, 7, 12], rotor symmetry: 3, max scan energy: 12.02 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +B 3 4 F +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 2.50584525 -0.78828294 -0.69813951 +O 2.12471544 0.86363316 -0.13337501 +C 1.05088170 0.45406358 0.39004837 +O 0.84507869 -1.05615155 0.12271651 +C -0.54104844 -1.27298426 -0.00465370 +C -1.16506117 0.07652894 0.37678146 +C -2.45642688 0.40047580 -0.33113096 +O -0.16122353 1.00144264 0.00526627 +H -0.86531864 -2.08034078 0.65665746 +H -0.79365219 -1.53520834 -1.03903616 +H -1.30273048 0.11634088 1.46483211 +H -3.22015929 -0.34013831 -0.08368654 +H -2.82208171 1.38216801 -0.02999007 +H -2.30794536 0.40301579 -1.41250983 +""", +) + +entry( + index = 76, + label = "[Li]O[C]1OCC[F]O1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} +3 C u1 p0 c0 {4,S} {5,S} {6,S} +4 O u0 p2 c0 {1,S} {3,S} +5 O u0 p2 c0 {2,S} {3,S} +6 O u0 p2 c0 {3,S} {11,S} +7 F u0 p3 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 Li u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.60004,0.037174,6.60137e-06,-5.08416e-08,2.99966e-11,-80409.7,13.1049], Tmin=(10,'K'), Tmax=(714.515,'K')), + NASAPolynomial(coeffs=[6.65142,0.0355835,-2.25818e-05,6.73166e-09,-7.64695e-13,-81241.2,-3.35774], Tmin=(714.515,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-668.604,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 5, 'Li-O': 1, 'C-F': 1, 'C-H': 3, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[6, 7]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -1.26224708 -1.74287019 -0.07749486 +O -2.24705125 -0.08783972 0.38609544 +C -1.32986025 0.51755803 -0.11841207 +O -0.39508197 1.18419749 0.52800235 +C 0.85397382 1.17718982 -0.17643787 +C 1.21291489 -0.29623927 -0.42241167 +F 1.73938621 -0.78715959 0.80616903 +O 0.14279799 -0.98020880 -0.78054098 +H 0.74784282 1.70140718 -1.12836553 +H 1.57015796 1.68280861 0.46530985 +H 2.05229511 -0.37202505 -1.12911706 +""", +) + +entry( + index = 77, + label = "[Li]OC[=O]O[Li]", + molecule = +""" +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 Li u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87546,0.00795604,9.20845e-05,-2.28033e-07,1.58705e-10,-100788,8.62073], Tmin=(10,'K'), Tmax=(512.617,'K')), + NASAPolynomial(coeffs=[5.46075,0.0201463,-1.54536e-05,5.28734e-09,-6.65984e-13,-101274,-1.11556], Tmin=(512.617,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-838.036,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 2, 'C-O': 2, 'C=O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.The rotor scan has a barrier of 620.98 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: Bond ([[4, 6]]) broke during the scan.Bond ([[5, 6]]) broke during the scan.The rotor scan has a barrier of 448.06 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 1.81473397 -0.88083680 0.00000911 +O 1.12989196 0.79976099 -0.00000834 +C 0.00001455 0.23703003 0.00000114 +O -0.00004293 -1.11668336 -0.00000212 +O -1.12980128 0.79987765 0.00000519 +Li -1.81478521 -0.88069470 -0.00002494 +""", +) + +entry( + index = 78, + label = "[Li]OC[=O]OC=[CH]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,D} +2 C u0 p0 c0 {3,S} {5,D} {7,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u0 p2 c0 {1,S} {8,S} +5 C u1 p0 c0 {2,D} {9,S} +6 O u0 p2 c0 {1,D} +7 H u0 p0 c0 {2,S} +8 Li u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.76778,0.0163747,0.000145267,-4.11589e-07,3.24143e-10,-44555.7,11.4265], Tmin=(10,'K'), Tmax=(454.542,'K')), + NASAPolynomial(coeffs=[5.99901,0.0321835,-2.3868e-05,8.0277e-09,-1.00158e-12,-45124.7,-1.60632], Tmin=(454.542,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-370.482,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (199.547,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'Li-O': 1, 'C-H': 2, 'C=O': 1, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 5]]) broke during the scan.The rotor scan has a barrier of 814.73 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 2, max scan energy: 38.87 kJ/mol +pivots: [5, 6], dihedral: [3, 5, 6, 7], rotor symmetry: 1, max scan energy: 18.58 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.76469604 -0.59357089 0.00002368 +O 1.71366737 0.94278211 -0.00004256 +C 0.78494466 0.10756293 -0.00000577 +O 0.96874932 -1.13735830 0.00001336 +O -0.46960100 0.61863383 0.00003236 +C -1.52489604 -0.25973243 0.00007217 +C -2.76251998 0.15189037 0.00012965 +H -1.24193576 -1.31007574 0.00005316 +H -3.73574306 -0.30704369 0.00016804 +""", +) + +entry( + index = 79, + label = "[Li]OC[C][CH2]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 O u0 p2 c0 {1,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 Li u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.72382,0.0311581,-1.29153e-05,-7.09056e-10,1.27325e-12,-9408.72,12.8436], Tmin=(10,'K'), Tmax=(1261.68,'K')), + NASAPolynomial(coeffs=[8.78445,0.0221228,-1.05061e-05,2.42097e-09,-2.19415e-13,-11243.5,-14.958], Tmin=(1261.68,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-78.236,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (245.277,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-H': 6, 'C-C': 2, 'C-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 0.03 kJ/mol (set as a FreeRotor) +pivots: [3, 4], dihedral: [2, 3, 4, 7], rotor symmetry: 3, max scan energy: 15.25 kJ/mol +pivots: [3, 5], dihedral: [2, 3, 5, 10], rotor symmetry: 1, max scan energy: 3.55 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 6 2 3 5 F +D 3 5 10 11 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -2.68901305 -0.15270806 0.35428863 +O -1.15392112 -0.02771453 -0.05939556 +C 0.18223127 0.06366786 -0.34924854 +C 0.94812163 -1.16950408 0.15648782 +C 0.79801589 1.32005926 0.17293184 +H 0.33023049 0.07676425 -1.45333387 +H 0.52608004 -2.07056494 -0.29381004 +H 0.84799161 -1.24413110 1.24217681 +H 2.01157315 -1.12002543 -0.09329970 +H 0.15900161 2.13154310 0.49653513 +H 1.86671261 1.49106420 0.10401218 +""", +) + +entry( + index = 80, + label = "[Li]OC=[CH]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u1 p0 c0 {2,D} {6,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93579,0.00411611,6.92523e-05,-1.56657e-07,1.05839e-10,7403.46,9.37372], Tmin=(10,'K'), Tmax=(498.449,'K')), + NASAPolynomial(coeffs=[3.73565,0.0184865,-1.24049e-05,3.93322e-09,-4.73461e-13,7264.84,8.60934], Tmin=(498.449,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (61.5394,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-H': 2, 'C=C': 1, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 5]]) broke during the scan.The rotor scan has a barrier of 419.79 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.24219556 -1.61565234 0.08711579 +O -1.10762387 0.06731978 -0.05277878 +C 0.04086396 0.59876099 0.03551488 +C 1.19131815 -0.21877609 -0.02333034 +H 0.06777255 1.69047635 0.19514479 +H 2.12271610 0.33940324 -0.12360749 +""", +) + +entry( + index = 81, + label = "O=[C]OC[F]C[F]O[Li]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} +3 O u0 p2 c0 {1,S} {5,S} +4 O u0 p2 c0 {2,S} {10,S} +5 C u1 p0 c0 {3,S} {11,D} +6 F u0 p3 c0 {1,S} +7 F u0 p3 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 Li u0 p0 c0 {4,S} +11 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.43712,0.0484992,4.0178e-05,-2.50676e-07,2.40768e-10,-105869,14.0789], Tmin=(10,'K'), Tmax=(424.323,'K')), + NASAPolynomial(coeffs=[7.05273,0.0414265,-3.03037e-05,1.0078e-08,-1.24736e-12,-106419,-3.13012], Tmin=(424.323,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-880.259,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (253.591,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-O': 3, 'C-F': 2, 'C-H': 2, 'C=O': 1, 'C-C': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 40.00 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 4 6 9 F +A 9 6 11 F +D 2 3 4 10 F +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: rotor scan switching back and forth between conformers or trying to switch ot a non-isomorphic conformer invalidating rotorAnother conformer for O=[C]OC[F]C[F]O[Li] exists which is 0.95 kJ/mol lower. But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 7], invalidation reason: rotor scan switching back and forth between conformers or trying to switch ot a non-isomorphic conformer invalidating rotorAnother conformer for O=[C]OC[F]C[F]O[Li] exists which is 6.23 kJ/mol lower. But unable to propose troubleshooting methods. +* Invalidated! pivots: [6, 8], dihedral: [4, 6, 8, 9], invalidation reason: Bond ([[6, 7]]) broke during the scan.Bond ([[7, 9]]) broke during the scan.The rotor scan has a barrier of 338.03 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -2.99310378 -0.71966885 0.22853163 +C -2.09512330 -0.11621907 -0.22641717 +O -0.84243667 -0.08977065 0.22790846 +C 0.07536812 0.70970669 -0.48863120 +F 0.13412276 1.93202869 0.09547586 +C 1.43165396 0.00336365 -0.47769869 +F 1.69560630 -0.10278970 1.11852035 +O 1.44062386 -1.18400191 -0.92587638 +Li 1.42014704 -1.87402022 0.74750256 +H -0.26847864 0.83206969 -1.51911196 +H 2.24595251 0.69691541 -0.73199850 +""", +) + +entry( + index = 82, + label = "O=[C]OC[F]C=O", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {6,D} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {8,S} +6 C u0 p0 c0 {3,D} {5,S} {9,S} +7 C u1 p0 c0 {2,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.57376,0.0446862,-0.000101648,2.17166e-07,-1.95627e-10,-56377.8,13.387], Tmin=(10,'K'), Tmax=(341.243,'K')), + NASAPolynomial(coeffs=[3.9893,0.0332948,-2.29127e-05,7.35019e-09,-8.89353e-13,-56368.2,12.3853], Tmin=(341.243,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-468.749,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'C-F': 1, 'C-H': 2, 'C=O': 2, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: rotor scan switching back and forth between conformers or trying to switch ot a non-isomorphic conformer invalidating rotorAnother conformer for O=[C]OC[F]C=O exists which is 1.11 kJ/mol lower. But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: rotor scan switching back and forth between conformers or trying to switch ot a non-isomorphic conformer invalidating rotorAnother conformer for O=[C]OC[F]C=O exists which is 4.77 kJ/mol lower. But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 7], invalidation reason: rotor scan switching back and forth between conformers or trying to switch ot a non-isomorphic conformer invalidating rotorAnother conformer for O=[C]OC[F]C=O exists which is 1.15 kJ/mol lower. But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -2.51938227 -0.26276432 -0.22829091 +C -1.36410872 -0.09165462 -0.28174873 +O -0.59173754 0.41245191 0.70696659 +C 0.75906594 0.55479786 0.41185809 +F 0.95482175 1.58832360 -0.45849137 +C 1.40541545 -0.70008427 -0.18593122 +O 0.98233421 -1.79957166 -0.00322524 +H 1.24259359 0.80763160 1.35956411 +H 2.32059986 -0.49259309 -0.77147514 +""", +) + +entry( + index = 83, + label = "O=[C]OC[F]CO[Li]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {5,S} +4 O u0 p2 c0 {2,S} {10,S} +5 C u1 p0 c0 {3,S} {11,D} +6 F u0 p3 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 Li u0 p0 c0 {4,S} +11 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.43415,0.0523497,-5.48659e-05,3.27426e-08,-8.56065e-12,-71983.2,15.299], Tmin=(10,'K'), Tmax=(832.286,'K')), + NASAPolynomial(coeffs=[7.15891,0.0344484,-2.26032e-05,6.90001e-09,-7.98157e-13,-72603.2,-1.98707], Tmin=(832.286,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-598.552,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (245.277,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-O': 3, 'C-F': 1, 'C-H': 3, 'C=O': 1, 'C-C': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 37.64 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 15.58 kJ/mol +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 7], invalidation reason: Another conformer for O=[C]OC[F]CO[Li] exists which is 5.71 kJ/mol lower.Another conformer for O=[C]OC[F]CO[Li] exists which is 5.71 kJ/mol lower. But unable to propose troubleshooting methods. +pivots: [6, 7], dihedral: [4, 6, 7, 8], rotor symmetry: 1, max scan energy: 0.46 kJ/mol (set as a FreeRotor) +Troubleshot with the following constraints and 8.0 degrees resolution: +D 4 4 6 7 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -3.23704678 -0.21207904 -0.10502209 +C -2.11631669 0.02699007 -0.36886036 +O -1.03643868 -0.32249573 0.31941470 +C 0.20970479 0.13456277 -0.18735740 +F 0.39699555 1.40834239 0.28196237 +C 1.30424316 -0.79025266 0.30785232 +O 2.51792238 -0.40051445 -0.15820543 +Li 3.89798045 0.33168164 -0.53701179 +H 0.16826893 0.19368225 -1.27770683 +H 1.01699678 -1.80448750 -0.02099078 +H 1.23844457 -0.78997447 1.41025220 +""", +) + +entry( + index = 84, + label = "O=[C]OCC[C]O[Li]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 O u0 p2 c0 {2,S} {6,S} +5 O u0 p2 c0 {1,S} {13,S} +6 C u1 p0 c0 {4,S} {14,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 Li u0 p0 c0 {5,S} +14 O u0 p2 c0 {6,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.43117,0.0521503,-3.48841e-05,1.13712e-08,-1.45731e-12,-50234.5,14.5367], Tmin=(10,'K'), Tmax=(2030.99,'K')), + NASAPolynomial(coeffs=[7.54154,0.0374472,-1.91449e-05,4.60288e-09,-4.27002e-13,-50541.3,-4.85072], Tmin=(2030.99,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-417.739,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (320.107,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-O': 3, 'C-H': 6, 'C=O': 1, 'C-C': 2} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 41.06 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 2 3 4 5 F +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: rotor scan switching back and forth between conformers or trying to switch ot a non-isomorphic conformer invalidating rotorAnother conformer for O=[C]OCC[C]O[Li] exists which is 1.89 kJ/mol lower. But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: rotor scan switching back and forth between conformers or trying to switch ot a non-isomorphic conformer invalidating rotorAnother conformer for O=[C]OCC[C]O[Li] exists which is 40.40 kJ/mol lower. But unable to propose troubleshooting methods. +pivots: [5, 6], dihedral: [4, 5, 6, 12], rotor symmetry: 3, max scan energy: 14.01 kJ/mol +pivots: [5, 7], dihedral: [4, 5, 7, 8], rotor symmetry: 1, max scan energy: 0.10 kJ/mol (set as a FreeRotor) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 3.08231176 -0.65658073 -0.22093650 +C 2.01660616 -0.18793578 -0.41746657 +O 1.20060774 0.35407846 0.45798592 +C -0.08069878 0.82073217 -0.02794507 +C -1.22812902 -0.09231429 0.39999715 +C -1.08920371 -1.48511271 -0.20762959 +O -2.39841718 0.51436153 0.03147798 +Li -3.81093204 1.12686913 -0.41624199 +H -0.22076414 1.80997961 0.40641125 +H -0.04519223 0.90003575 -1.11691008 +H -1.15744754 -0.19648590 1.49803670 +H -0.16579115 -1.98246090 0.09934853 +H -1.10681197 -1.42051222 -1.29948114 +H -1.92964695 -2.10395573 0.11149387 +""", +) + +entry( + index = 85, + label = "[Li]OC[=O]OC[CH]C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {5,S} {6,S} {13,D} +5 O u0 p2 c0 {1,S} {4,S} +6 O u0 p2 c0 {4,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} +14 Li u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.06098,0.104104,-0.000477398,1.23891e-06,-1.12361e-09,-69993.7,14.5585], Tmin=(10,'K'), Tmax=(368.952,'K')), + NASAPolynomial(coeffs=[2.36682,0.0533766,-3.43298e-05,1.03807e-08,-1.1959e-12,-69546,22.5885], Tmin=(368.952,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-582.003,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (320.107,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'Li-O': 1, 'C-H': 6, 'C=O': 1, 'C-C': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 4]]) broke during the scan. But unable to propose troubleshooting methods. +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 2, max scan energy: 37.74 kJ/mol +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 7], invalidation reason: Another conformer for [Li]OC[=O]OC[CH]C exists which is 0.79 kJ/mol lower.Another conformer for [Li]OC[=O]OC[CH]C exists which is 0.79 kJ/mol lower. But unable to propose troubleshooting methods. +pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 1, max scan energy: 4.84 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 6 7 8 11 F +D 6 7 8 12 F +pivots: [7, 8], dihedral: [6, 7, 8, 12], rotor symmetry: 3, max scan energy: 1.64 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 10 6 7 11 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 3.36776216 -0.05170088 -0.33267927 +O 2.06216172 1.13221565 0.22973517 +C 1.31644579 0.13748514 0.05001124 +O 1.75021282 -0.97783374 -0.35624461 +O 0.01605168 0.30086347 0.31133156 +C -0.83859751 -0.84232579 0.09400798 +C -2.23875517 -0.43666512 0.35138104 +C -2.85456477 0.67197314 -0.41689698 +H -0.70163441 -1.17300725 -0.94187998 +H -0.52153794 -1.65621030 0.74674582 +H -2.76078243 -0.86311715 1.19841843 +H -2.61957586 0.59294599 -1.48358423 +H -2.46365620 1.64394015 -0.08912465 +H -3.93872776 0.69498234 -0.30179528 +""", +) + +entry( + index = 86, + label = "[Li]OC[=O]OC[CH]F", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {10,D} +4 O u0 p2 c0 {1,S} {3,S} +5 O u0 p2 c0 {3,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 F u0 p3 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 Li u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.67422,0.0374098,0.000300027,-2.18322e-06,4.22361e-09,-88590.9,12.967], Tmin=(10,'K'), Tmax=(191.889,'K')), + NASAPolynomial(coeffs=[5.36581,0.040814,-2.88378e-05,9.43147e-09,-1.15911e-12,-88727,5.74372], Tmin=(191.889,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-736.213,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (249.434,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'Li-O': 1, 'C-F': 1, 'C-H': 3, 'C=O': 1, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 4]]) broke during the scan. But unable to propose troubleshooting methods. +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 2, max scan energy: 38.74 kJ/mol +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 7], invalidation reason: Another conformer for [Li]OC[=O]OC[CH]F exists which is 2.91 kJ/mol lower.Another conformer for [Li]OC[=O]OC[CH]F exists which is 2.91 kJ/mol lower. But unable to propose troubleshooting methods. +pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 1, max scan energy: 23.22 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 6 7 8 11 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 3.35504993 -0.25552923 -0.31649259 +O 2.13792843 1.08932795 0.06735005 +C 1.32314720 0.13762230 0.02420812 +O 1.66836611 -1.05515726 -0.20635390 +O 0.03312839 0.43296091 0.23751547 +C -0.88897858 -0.67174031 0.18330279 +C -2.25044346 -0.17913335 0.43973390 +F -2.87448247 0.41672876 -0.58212716 +H -0.83194638 -1.14471118 -0.79884822 +H -0.61471370 -1.41108706 0.93789668 +H -2.62112884 0.12711612 1.41017111 +""", +) + +entry( + index = 87, + label = "[Li]OC[=O]OC[F][CH]F", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {10,D} +4 O u0 p2 c0 {1,S} {3,S} +5 O u0 p2 c0 {3,S} {11,S} +6 F u0 p3 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 F u0 p3 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 Li u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.2531,0.0628784,-6.80592e-05,3.65095e-08,-7.79932e-12,-114295,14.431], Tmin=(10,'K'), Tmax=(1098.34,'K')), + NASAPolynomial(coeffs=[13.9229,0.0240204,-1.49906e-05,4.29795e-09,-4.67425e-13,-116639,-38.0453], Tmin=(1098.34,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-950.378,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (245.277,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'Li-O': 1, 'C-F': 2, 'C-H': 2, 'C=O': 1, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.The rotor scan has a barrier of 259.03 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 2, max scan energy: 38.44 kJ/mol +pivots: [5, 6], dihedral: [3, 5, 6, 7], rotor symmetry: 1, max scan energy: 46.08 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 6 8 9 F +D 2 3 5 6 F +pivots: [6, 8], dihedral: [5, 6, 8, 9], rotor symmetry: 1, max scan energy: 16.30 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 6 8 9 11 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 3.48184602 -0.45700838 -0.52227333 +O 2.49702983 0.88193925 0.33365600 +C 1.53841181 0.18482332 -0.05330402 +O 1.65934830 -0.86239279 -0.73414595 +O 0.30022427 0.62922664 0.29790176 +C -0.78304843 -0.17864630 -0.01497737 +F -0.93912167 -1.11725114 1.00030753 +C -1.97041382 0.69833868 -0.08672025 +F -3.06724771 0.13766758 -0.59152298 +H -0.62011013 -0.74757550 -0.93125431 +H -2.13941340 1.53321874 0.58108428 +""", +) + +entry( + index = 88, + label = "[Li]OC[=O]OC[F][CH2]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {10,D} +4 O u0 p2 c0 {1,S} {3,S} +5 O u0 p2 c0 {3,S} {11,S} +6 F u0 p3 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 Li u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.69471,0.0493902,-4.12142e-05,1.66166e-08,-2.64056e-12,-92020.1,12.6737], Tmin=(10,'K'), Tmax=(1446.52,'K')), + NASAPolynomial(coeffs=[13.7451,0.0215983,-1.23948e-05,3.33442e-09,-3.45013e-13,-94927.7,-39.5238], Tmin=(1446.52,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-765.094,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (245.277,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'Li-O': 1, 'C-F': 1, 'C-H': 3, 'C=O': 1, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 5]]) broke during the scan.The rotor scan has a barrier of 819.56 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 2, max scan energy: 37.98 kJ/mol +pivots: [5, 6], dihedral: [3, 5, 6, 7], rotor symmetry: 1, max scan energy: 46.10 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 6 8 11 F +D 2 3 5 6 F +pivots: [6, 8], dihedral: [5, 6, 8, 10], rotor symmetry: 2, max scan energy: 3.52 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 3.07856075 -0.53733692 -0.21873064 +O 2.04604248 0.86836532 0.43710318 +C 1.11485782 0.17345570 -0.02087426 +O 1.28859393 -0.91366272 -0.62705373 +O -0.13744343 0.66464504 0.15854292 +C -1.20955356 -0.13424772 -0.23238189 +F -1.48172392 -1.02673660 0.80554728 +C -2.38595243 0.72530372 -0.46101901 +H -0.93715876 -0.75329274 -1.08834681 +H -3.25941973 0.30781083 -0.93997557 +H -2.42312586 1.70946803 -0.01708330 +""", +) + +entry( + index = 89, + label = "[Li]OC[CH]C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 O u0 p2 c0 {1,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 Li u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.51693,0.0537477,-0.000228072,6.03114e-07,-5.38826e-10,-8438.35,12.9396], Tmin=(10,'K'), Tmax=(392.076,'K')), + NASAPolynomial(coeffs=[1.33208,0.0380321,-2.25456e-05,6.4118e-09,-7.04574e-13,-7974.9,25.1598], Tmin=(392.076,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-70.1823,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (249.434,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-H': 6, 'C-C': 2, 'C-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 0.02 kJ/mol (set as a FreeRotor) +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Another conformer for [Li]OC[CH]C exists which is 1.20 kJ/mol lower.Another conformer for [Li]OC[CH]C exists which is 1.20 kJ/mol lower. But unable to propose troubleshooting methods. +pivots: [4, 5], dihedral: [3, 4, 5, 9], rotor symmetry: 3, max scan energy: 1.97 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 2.39006454 -1.33050105 -0.15575866 +O 1.32880536 -0.15135161 0.00045963 +C 0.45686668 0.89779023 0.10918325 +C -0.96977347 0.56915265 -0.20316831 +C -1.53881871 -0.77536957 0.06051417 +H 0.48119110 1.32217805 1.14009339 +H 0.75337710 1.74472652 -0.53858346 +H -1.64983915 1.40382803 -0.34923198 +H -1.72447140 -0.94140550 1.13397517 +H -2.49053694 -0.92287189 -0.45418361 +H -0.84364137 -1.55667412 -0.25561951 +""", +) + +entry( + index = 90, + label = "[Li]OC[CH]F", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 F u0 p3 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 Li u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.80494,0.0162487,4.36269e-05,-1.11702e-07,7.93727e-11,-30006.3,10.4182], Tmin=(10,'K'), Tmax=(369.712,'K')), + NASAPolynomial(coeffs=[2.30703,0.032455,-2.21252e-05,6.86292e-09,-8.00862e-13,-29895.5,16.1542], Tmin=(369.712,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-249.501,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (178.761,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-F': 1, 'C-H': 3, 'C-C': 1, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformersThe rotor scan has a barrier of 55.35 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 51.28 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +D 3 4 5 8 F +D 1 2 3 4 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.18168932 -1.75818101 -0.06593475 +O -1.31052929 -0.49546158 -0.05438165 +C -0.76109450 0.74008371 0.09253753 +C 0.70597988 0.75896110 -0.21007280 +F 1.33940679 -0.44550273 0.09018487 +H -0.88545851 1.14552673 1.12552763 +H -1.21031049 1.51697870 -0.55971233 +H 1.39127673 1.58749199 -0.06240866 +""", +) + +entry( + index = 91, + label = "[Li]OC[F][CH2]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 F u0 p3 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 Li u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.79232,0.0185054,0.000103735,-4.24482e-07,4.7105e-10,-50900.2,10.1522], Tmin=(10,'K'), Tmax=(323.731,'K')), + NASAPolynomial(coeffs=[4.74679,0.0256648,-1.72548e-05,5.51811e-09,-6.70931e-13,-51061.3,5.08999], Tmin=(323.731,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-423.181,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-F': 1, 'Li-O': 1, 'C-H': 3, 'C-C': 1, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[4, 8]]) broke during the scan.Significant difference observed between consecutive conformersThe rotor scan has a barrier of 307.48 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 7], invalidation reason: Bond ([[4, 8]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Significant difference observed between consecutive conformersThe rotor scan has a barrier of 329.62 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.16307452 1.16061753 -0.00048552 +O -0.77806585 1.12000451 0.00311583 +C -1.36400444 0.02573657 0.00297600 +F 2.03357600 -0.22083445 -0.00378227 +C -0.68283567 -1.21584993 0.00015942 +H -2.46338295 0.02666598 0.00516271 +H -1.25604856 -2.13451817 0.00025593 +H 0.41462532 -1.21329986 -0.00195690 +""", +) + +entry( + index = 92, + label = "O=[C]OCC[F]O[Li]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {9,S} +3 O u0 p2 c0 {1,S} {5,S} +4 O u0 p2 c0 {2,S} {10,S} +5 C u1 p0 c0 {3,S} {11,D} +6 F u0 p3 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 Li u0 p0 c0 {4,S} +11 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.56527,0.0394827,-2.051e-06,-3.96724e-08,2.51005e-11,-79687.7,13.2991], Tmin=(10,'K'), Tmax=(712.829,'K')), + NASAPolynomial(coeffs=[6.82486,0.0351277,-2.22125e-05,6.60994e-09,-7.50274e-13,-80506.5,-3.80665], Tmin=(712.829,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-662.607,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-O': 3, 'C-F': 1, 'C-H': 3, 'C=O': 1, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for O=[C]OCC[F]O[Li] exists which is 10.15 kJ/mol lower.Another conformer for O=[C]OCC[F]O[Li] exists which is 10.15 kJ/mol lower. But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[5, 6]]) broke during the scan.Bond ([[2, 8]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[7, 8]]) broke during the scan.Bond ([[5, 7]]) broke during the scan.Could not read energies +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Bond ([[2, 8]]) broke during the scan.Bond ([[7, 8]]) broke during the scan.Bond ([[5, 11]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[5, 6]]) broke during the scan.Bond ([[2, 3]]) broke during the scan.Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformersCould not read energies +* Invalidated! pivots: [5, 7], dihedral: [4, 5, 7, 8], invalidation reason: Bond ([[5, 6]]) broke during the scan.Bond ([[2, 8]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.42454753 -0.33008430 0.08330857 +C 1.41228028 0.24132915 0.40141353 +O 0.80022468 1.20299811 -0.24328016 +C -0.61196460 1.19888515 0.03645516 +C -1.17761899 -0.17898879 -0.39118297 +F -2.35130847 -0.31605676 0.38409169 +O -0.31096575 -1.14395523 -0.16316164 +Li 1.19161994 -1.94836735 -0.05799879 +H -0.77799148 1.33123973 1.10605962 +H -1.03287435 2.03092698 -0.52146681 +H -1.54557836 -0.15687433 -1.42875612 +""", +) + +entry( + index = 93, + label = "[Li]OCC[CH2]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 O u0 p2 c0 {2,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 Li u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.61574,0.0415593,-0.000129687,3.44444e-07,-3.13961e-10,-7920.44,13.7758], Tmin=(10,'K'), Tmax=(395.786,'K')), + NASAPolynomial(coeffs=[1.50019,0.038176,-2.30109e-05,6.66906e-09,-7.46446e-13,-7559.02,24.4715], Tmin=(395.786,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-65.8684,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (249.434,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-H': 6, 'C-C': 2, 'C-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 0.00 kJ/mol (set as a FreeRotor) +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Another conformer for [Li]OCC[CH2] exists which is 1.59 kJ/mol lower.Another conformer for [Li]OCC[CH2] exists which is 1.59 kJ/mol lower. But unable to propose troubleshooting methods. +pivots: [4, 5], dihedral: [3, 4, 5, 10], rotor symmetry: 1, max scan energy: 1.34 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 2.44330720 -1.20177578 -0.33480474 +O 1.34178395 -0.10294140 0.01504105 +C 0.36685167 0.82205339 0.27217464 +C -0.98274243 0.44537800 -0.35148798 +C -1.53693661 -0.82558912 0.17226500 +H 0.21003804 0.95064089 1.35909951 +H 0.64378915 1.81963291 -0.11279275 +H -0.83479049 0.37463162 -1.44173117 +H -1.70217702 1.26241432 -0.20474164 +H -0.89381799 -1.52573985 0.68972020 +H -2.56801700 -1.10675770 -0.00207906 +""", +) + +entry( + index = 94, + label = "[Li]OCCCC[CH2]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {5,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +6 C u1 p0 c0 {4,S} {16,S} {17,S} +7 Li u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.80249,0.0124438,0.000246174,-5.25033e-07,3.38854e-10,-13785.7,14.2583], Tmin=(10,'K'), Tmax=(507.792,'K')), + NASAPolynomial(coeffs=[0.885816,0.074302,-5.14112e-05,1.6454e-08,-1.97521e-12,-13990.7,21.4169], Tmin=(507.792,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-114.678,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (394.937,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 4, 'Li-O': 1, 'C-H': 10, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 58.00 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 3 4 5 13 F +D 3 4 5 6 F +D 11 4 5 6 F +D 12 5 6 14 F +A 1 2 3 F +D 1 2 3 4 F +D 10 4 5 12 F +D 15 6 7 17 F +D 4 5 6 15 F +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 54.11 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 6 7 17 16 F +D 8 3 4 10 F +A 1 2 3 F +D 1 2 3 4 F +D 15 6 7 17 F +D 4 5 6 15 F +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformersCould not read energies +pivots: [6, 7], dihedral: [5, 6, 7, 16], rotor symmetry: 1, max scan energy: 24.22 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +D 6 7 16 17 F +D 1 2 3 4 F +D 3 4 5 13 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.15055274 -2.31920966 -0.22631093 +O -1.26334673 -1.20539686 0.18370793 +C -1.68851794 0.09455695 0.20764954 +C -0.76418431 1.03318613 -0.57998569 +C 0.56743112 1.36685673 0.09673089 +C 1.40569015 0.18835341 0.59759253 +C 1.80621840 -0.79889846 -0.43945528 +H -2.70394769 0.19679657 -0.21719216 +H -1.76687693 0.48350650 1.24334960 +H -1.28045775 1.98000104 -0.77630570 +H -0.59065054 0.56985472 -1.55862607 +H 1.17916291 1.96199713 -0.59115349 +H 0.36782071 2.01374539 0.95700521 +H 0.87132998 -0.32336339 1.40585855 +H 2.32012860 0.58439206 1.06611804 +H 2.48522071 -1.60745368 -0.17800741 +H 1.70916843 -0.56577375 -1.49473404 +""", +) + +entry( + index = 95, + label = "[Li]OCCCCC[CH2]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {6,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +7 C u1 p0 c0 {5,S} {19,S} {20,S} +8 Li u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.75174,0.127161,-0.000430466,9.00425e-07,-6.83135e-10,-16500,16.0112], Tmin=(10,'K'), Tmax=(429.265,'K')), + NASAPolynomial(coeffs=[3.64193,0.0669991,-3.89966e-05,1.09807e-08,-1.20109e-12,-16098.5,18.0355], Tmin=(429.265,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-137.218,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (461.453,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 5, 'C-H': 12, 'C-O': 1, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 22.05 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 23.82 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 23.52 kJ/mol +pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 1, max scan energy: 22.00 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 6 7 8 19 F +pivots: [7, 8], dihedral: [6, 7, 8, 19], rotor symmetry: 1, max scan energy: 0.60 kJ/mol (set as a FreeRotor) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 4.80455328 -1.00451361 -0.00659419 +O 3.47259062 -0.13096403 0.00469097 +C 2.31044992 0.59254306 0.01477914 +C 1.06201976 -0.28906282 -0.00431183 +C -0.24037327 0.50002056 0.00823461 +C -1.48530648 -0.37773173 -0.01341922 +C -2.78792823 0.41604851 0.00421055 +C -4.00938108 -0.42605887 -0.00388082 +H 2.25345233 1.27620521 -0.85351245 +H 2.24924627 1.24439623 0.90692041 +H 1.10449408 -0.92672417 -0.89510467 +H 1.10123144 -0.95984039 0.86202244 +H -0.26353946 1.17786948 -0.85372386 +H -0.26843124 1.14161169 0.89738887 +H -1.46782574 -1.05500444 0.84815952 +H -1.46652924 -1.01595612 -0.90376667 +H -2.79492688 1.07245345 0.88906993 +H -2.80807592 1.10771658 -0.84955044 +H -3.95142080 -1.49479654 0.16114714 +H -4.99087504 0.01816096 -0.10827383 +""", +) + +entry( + index = 96, + label = "[Li]NCC[CH2]", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u1 p0 c0 {3,S} {11,S} {12,S} +5 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9438,0.00363095,0.000164015,-3.21935e-07,2.03491e-10,22168.9,11.245], Tmin=(10,'K'), Tmax=(408.105,'K')), + NASAPolynomial(coeffs=[-1.7392,0.0593373,-4.07532e-05,1.25983e-08,-1.4583e-12,22632.7,33.5684], Tmin=(408.105,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (184.31,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (270.22,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 1, 'C-H': 6, 'H-N': 1, 'C-C': 2, 'C-N': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 43.06 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +A 1 2 6 F +D 6 1 2 3 F +D 3 4 5 12 F +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 51.30 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 4 5 12 11 F +A 1 2 3 F +A 1 2 6 F +D 1 2 3 4 F +D 3 4 5 12 F +pivots: [4, 5], dihedral: [3, 4, 5, 11], rotor symmetry: 1, max scan energy: 34.22 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +A 1 2 6 F +D 4 5 11 12 F +D 1 2 3 4 F +D 2 3 4 10 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.37860140 -1.86290000 -0.40527788 +N -1.38982359 -0.46185315 -0.01627942 +C -0.68569426 0.77791805 0.18963996 +C 0.73033656 0.64515062 -0.37019965 +C 1.49259587 -0.45157667 0.28565807 +H -2.35945586 -0.34203999 0.24210802 +H -0.57971275 1.05858245 1.25729157 +H -1.16354790 1.64612312 -0.29525585 +H 0.67828099 0.48433126 -1.45528501 +H 1.27894176 1.59235832 -0.23835649 +H 1.38780398 -0.58828090 1.35805437 +H 2.39399073 -0.85225118 -0.16996233 +""", +) + +entry( + index = 97, + label = "[Li]NCCC[CH2]", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {3,S} {6,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 C u1 p0 c0 {4,S} {14,S} {15,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.71756,0.0250431,0.000110549,-2.92723e-07,2.36861e-10,20632.3,11.4601], Tmin=(10,'K'), Tmax=(317.921,'K')), + NASAPolynomial(coeffs=[1.28629,0.0556327,-3.37775e-05,9.92202e-09,-1.12682e-12,20786.9,20.4034], Tmin=(317.921,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (171.539,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (357.522,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 3, 'Li-N': 1, 'C-H': 8, 'H-N': 1, 'C-N': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 6]]) broke during the scan.Bond ([[1, 6]]) broke during the scan. But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[1, 6]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[1, 6]]) broke during the scan. But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Bond ([[1, 6]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[1, 6]]) broke during the scan. But unable to propose troubleshooting methods. +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 14], invalidation reason: Another conformer for [Li]NCCC[CH2] exists which is 2.77 kJ/mol lower.Bond ([[1, 6]]) broke during the scan.Another conformer for [Li]NCCC[CH2] exists which is 2.77 kJ/mol lower. But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.04288009 -1.85348713 -0.71120594 +N -1.41266345 -0.83279675 -0.22950882 +C -1.21924621 0.43755679 0.42797934 +C -0.04183477 1.21586776 -0.16694584 +C 1.20285281 0.36526435 -0.44770053 +C 1.54927192 -0.63534673 0.60004898 +H -2.36323415 -1.13488837 -0.06158385 +H -2.09881627 1.09556742 0.35730982 +H -1.03537727 0.33757241 1.51811070 +H -0.35152393 1.67146796 -1.11178296 +H 0.22833856 2.03211307 0.51109163 +H 1.08223440 -0.12621904 -1.43131499 +H 2.06762384 1.02042506 -0.62371831 +H 1.03540624 -0.63046013 1.55267361 +H 2.48986705 -1.17430009 0.54187706 +""", +) + +entry( + index = 98, + label = "[Li]O[S][=O][C]C", + molecule = +""" +multiplicity 2 +1 S u1 p0 c0 {2,S} {3,D} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {1,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.44078,0.0580181,0.00015115,-1.26331e-06,2.0644e-09,-43950.8,14.1143], Tmin=(10,'K'), Tmax=(251.615,'K')), + NASAPolynomial(coeffs=[8.03258,0.03617,-2.35274e-05,7.41888e-09,-8.97993e-13,-44343.7,-4.91991], Tmin=(251.615,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-365.397,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-H': 6, 'O=S': 1, 'C-S': 2, 'O-S': 1} +1D rotors: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 7], invalidation reason: Significant difference observed between consecutive conformersCould not read energies +* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 10], invalidation reason: Another conformer for [Li]O[S][=O][C]C exists which is 0.05 kJ/mol lower.Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformersBond ([[1, 6]]) broke during the scan.The rotor scan has a barrier of 72.61 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Could not read energies + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.18091327 -0.30829697 -0.84121264 +O 0.19128545 1.08336533 -0.03406052 +S -0.76607289 0.02287916 0.48897041 +O -0.25961070 -1.27234899 -0.12709594 +C -2.25094251 0.34512170 -0.46698017 +C 3.47402340 0.09417506 -0.04030328 +H -2.64044977 1.32251345 -0.18241748 +H -1.98103429 0.33165898 -1.52401334 +H -2.98129011 -0.43349128 -0.24731717 +H 3.49723898 -0.84576387 0.49606042 +H 4.19947749 0.27551827 -0.82089921 +H 2.87896560 0.91466741 0.34447750 +""", +) + +entry( + index = 99, + label = "[Li]OC[=O]", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96476,0.00222446,4.9425e-05,-1.03857e-07,6.68737e-11,-59837.8,6.7387], Tmin=(10,'K'), Tmax=(501.15,'K')), + NASAPolynomial(coeffs=[3.21811,0.0151586,-1.01645e-05,3.18424e-09,-3.77695e-13,-59850.5,8.95115], Tmin=(501.15,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-497.529,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 1, 'Li-O': 1, 'C=O': 1, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.The rotor scan has a barrier of 505.04 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 0.00025902 -1.54247119 0.00000000 +O -1.10529344 -0.02948707 0.00000000 +C -0.00012241 0.57041887 0.00000000 +O 1.10525781 -0.02909878 0.00000000 +H -0.00034105 1.67443662 0.00000000 +""", +) + +entry( + index = 100, + label = "[Li]OC1OCCO1", + molecule = +""" +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {12,S} +7 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91129,0.00556233,0.000151798,-3.05964e-07,1.92283e-10,-71002.4,11.6055], Tmin=(10,'K'), Tmax=(498.121,'K')), + NASAPolynomial(coeffs=[0.592316,0.0494619,-3.2335e-05,9.98508e-09,-1.17397e-12,-70885.7,23.1568], Tmin=(498.121,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-590.373,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 5, 'Li-O': 1, 'C-H': 5, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for [Li]OC1OCCO1 exists which is 3.61 kJ/mol lower.Bond ([[3, 7]]) broke during the scan.Bond ([[1, 7]]) broke during the scan.Bond ([[3, 4]]) broke during the scan.Another conformer for [Li]OC1OCCO1 exists which is 3.61 kJ/mol lower. But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.52332333 -1.35783346 -0.79274127 +O 1.74491772 0.32416913 -0.35538829 +C 0.77203128 0.32731816 0.49020672 +O -0.30174200 1.22054453 0.26857579 +C -1.27357127 0.58297312 -0.52099370 +C -1.30235801 -0.82006906 0.06478985 +O 0.05283414 -1.06334769 0.37529971 +H 1.03707195 0.41671072 1.55363260 +H -2.21652715 1.11942255 -0.41875960 +H -0.98396027 0.56981725 -1.58042992 +H -1.91005829 -0.85237795 0.97523525 +H -1.67205480 -1.57346283 -0.63585105 +""", +) + +entry( + index = 101, + label = "C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.04124,-0.00245745,1.10814e-05,3.91058e-09,-9.35922e-12,-9994.97,-0.425359], Tmin=(10,'K'), Tmax=(619.895,'K')), + NASAPolynomial(coeffs=[0.663112,0.0116704,-4.54442e-06,7.5489e-10,-3.66003e-14,-9428.78,15.4454], Tmin=(619.895,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-83.0877,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4} + +External symmetry: 12, optical isomers: 1 + +Geometry: +C 0.00000000 0.00000000 0.00000000 +H 0.62870862 0.62870862 0.62870862 +H -0.62870862 -0.62870862 0.62870862 +H -0.62870862 0.62870862 -0.62870862 +H 0.62870862 -0.62870862 -0.62870862 +""", +) + +entry( + index = 102, + label = "CF", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.08661,-0.00497302,3.04898e-05,-2.98028e-08,9.43571e-12,-29517.5,3.85517], Tmin=(10,'K'), Tmax=(967.865,'K')), + NASAPolynomial(coeffs=[0.719339,0.0141806,-7.31137e-06,1.8256e-09,-1.78034e-13,-29110.9,18.7231], Tmin=(967.865,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-245.399,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 3, 'C-F': 1} + +External symmetry: 3, optical isomers: 1 + +Geometry: +C 0.00000000 0.00000000 0.63094005 +F 0.00000000 0.00000000 -0.74935730 +H 1.03202425 0.00000000 0.98597153 +H -0.51601212 0.89375921 0.98597153 +H -0.51601212 -0.89375921 0.98597153 +""", +) + +entry( + index = 103, + label = "CCl", + molecule = +""" +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.07315,-0.00495697,3.80808e-05,-4.55749e-08,1.79783e-11,-11099.5,5.07436], Tmin=(10,'K'), Tmax=(756.145,'K')), + NASAPolynomial(coeffs=[1.36674,0.0136388,-7.29667e-06,1.91652e-09,-1.97851e-13,-10812.6,16.5659], Tmin=(756.145,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-92.2711,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 3, 'C-Cl': 1} + +External symmetry: 3, optical isomers: 1 + +Geometry: +C 0.00000000 0.00000000 1.12067701 +Cl 0.00000000 0.00000000 -0.65479116 +H 1.02930668 0.00000000 1.46847645 +H -0.51465334 -0.89140574 1.46847645 +H -0.51465334 0.89140574 1.46847645 +""", +) + +entry( + index = 104, + label = "O=C=O", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.53618,-0.00349639,3.85354e-05,-6.90829e-08,4.05639e-11,-48507.4,5.38073], Tmin=(10,'K'), Tmax=(535.548,'K')), + NASAPolynomial(coeffs=[2.7554,0.00713403,-4.67975e-06,1.44412e-09,-1.69344e-13,-48492.5,8.01749], Tmin=(535.548,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-403.316,'kJ/mol'), + Cp0 = (29.1007,'J/(mol*K)'), + CpInf = (62.3585,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 2} + +External symmetry: 2, optical isomers: 1 + +Geometry: +O 0.00000000 0.00000000 -1.15628105 +C 0.00000000 0.00000000 0.00000000 +O 0.00000000 0.00000000 1.15628105 +""", +) + +entry( + index = 105, + label = "[Li]OCO", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90799,0.00741544,7.61269e-05,-2.07885e-07,1.72674e-10,-53302.6,8.55141], Tmin=(10,'K'), Tmax=(389.343,'K')), + NASAPolynomial(coeffs=[3.31581,0.0222007,-1.43588e-05,4.45385e-09,-5.28639e-13,-53322.4,10.0028], Tmin=(389.343,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-443.178,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'C-H': 2, 'H-O': 1, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.The rotor scan has a barrier of 203.72 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 7], invalidation reason: Bond ([[1, 4]]) broke during the scan.The rotor scan has a barrier of 130.02 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.17635125 -1.55210447 0.02881330 +O -1.17256044 -0.11473417 0.00720275 +C -0.14328864 0.69757968 -0.00251405 +O 1.11622510 -0.19267435 -0.05081489 +H -0.04893121 1.33911932 -0.89702753 +H -0.00456425 1.31163500 0.90942333 +H 1.88194102 0.26781907 0.29074813 +""", +) + +entry( + index = 106, + label = "O=S[=O][C]CC[CH2]", + molecule = +""" +multiplicity 2 +1 S u0 p0 c0 {2,D} {3,D} {4,S} {6,S} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +7 C u1 p0 c0 {5,S} {15,S} {16,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.22642,0.0698165,-0.000101594,1.22147e-07,-6.62699e-11,-28695.2,15.2993], Tmin=(10,'K'), Tmax=(515.783,'K')), + NASAPolynomial(coeffs=[4.91842,0.0510175,-3.04127e-05,8.80302e-09,-9.88502e-13,-28794.3,8.98866], Tmin=(515.783,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-238.633,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (365.837,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'O=S': 2, 'C-C': 2, 'C-S': 2} +1D rotors: +pivots: [2, 4], dihedral: [1, 2, 4, 8], rotor symmetry: 3, max scan energy: 8.50 kJ/mol +pivots: [2, 5], dihedral: [1, 2, 5, 6], rotor symmetry: 1, max scan energy: 16.73 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 6 7 16 F +pivots: [5, 6], dihedral: [2, 5, 6, 7], rotor symmetry: 1, max scan energy: 26.65 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 6 7 16 F +pivots: [6, 7], dihedral: [5, 6, 7, 15], rotor symmetry: 1, max scan energy: 1.05 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.97181462 -1.01270534 1.13663948 +S 0.83315689 -0.16582387 -0.01442540 +O 0.95841772 -0.72356173 -1.33168395 +C 2.00880156 1.14991895 0.13296778 +C -0.74080489 0.66299890 0.09111838 +C -1.88335886 -0.34609417 -0.00345906 +C -3.21281070 0.31249091 0.02337244 +H 2.98789563 0.67684404 0.06739918 +H 1.89466821 1.63692058 1.09939250 +H 1.87730473 1.85191917 -0.68804298 +H -0.76128648 1.19784400 1.04217729 +H -0.77780726 1.38224274 -0.72975318 +H -1.79545493 -1.07077928 0.80950442 +H -1.76002736 -0.92133045 -0.93265255 +H -3.36195946 1.27898979 -0.44180016 +H -4.08482943 -0.22438927 0.36983408 +""", +) + +entry( + index = 107, + label = "[Li]OS[=O][=C]C", + molecule = +""" +1 S u0 p0 c0 {2,S} {3,D} {4,S} {5,D} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {1,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {10,S} {11,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.80505,0.0128278,0.000165282,-4.14033e-07,2.9967e-10,-45084.5,10.994], Tmin=(10,'K'), Tmax=(485.209,'K')), + NASAPolynomial(coeffs=[5.6199,0.0359454,-2.3905e-05,7.64991e-09,-9.3595e-13,-45708.8,-1.06823], Tmin=(485.209,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-374.894,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (253.591,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'C=S': 1, 'O=S': 1, 'C-S': 1, 'O-S': 1, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 2]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies +pivots: [3, 6], dihedral: [2, 3, 6, 9], rotor symmetry: 3, max scan energy: 10.99 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 2.25806849 0.62481804 -0.08560287 +O 0.53046080 1.22720382 -0.50702637 +S -0.06009306 -0.07343631 -0.09665021 +O -0.34529265 -1.00012280 -1.16070082 +C 1.04728701 -0.70445274 1.00937130 +C -1.61954264 0.37976187 0.62486094 +H 0.93252989 -1.77755448 1.12157325 +H 0.98101083 -0.17194150 1.96056968 +H -2.21847959 0.84513313 -0.15673779 +H -1.44792078 1.07970039 1.44035422 +H -2.10099664 -0.52691298 0.98608412 +""", +) + +entry( + index = 108, + label = "O=CCC[CH2]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u1 p0 c0 {3,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.31269,0.063611,-0.000196009,3.62718e-07,-2.38927e-10,-2505.81,12.4365], Tmin=(10,'K'), Tmax=(506.576,'K')), + NASAPolynomial(coeffs=[2.69344,0.0362877,-1.97186e-05,5.18759e-09,-5.33409e-13,-2029.75,19.0825], Tmin=(506.576,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-20.8508,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (270.22,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 7, 'C-C': 3, 'C=O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 8.41 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 30.01 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 1 2 3 8 F +D 10 4 5 12 F +pivots: [4, 5], dihedral: [3, 4, 5, 11], rotor symmetry: 1, max scan energy: 1.02 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.93227119 -0.71778803 -0.04004807 +C 1.49485126 0.39893740 0.01067195 +C 0.03429381 0.74905858 0.03647934 +C -0.90202006 -0.44889987 0.00482523 +C -2.33638023 -0.07154797 -0.00557067 +H 2.18460359 1.26900301 0.04275479 +H -0.13532296 1.36556578 0.92754663 +H -0.14928965 1.42113921 -0.81141098 +H -0.65913806 -1.05973969 -0.87719415 +H -0.68532144 -1.10540729 0.85345063 +H -2.65986221 0.89386132 -0.37482299 +H -3.09830329 -0.80184206 0.23109453 +""", +) + +entry( + index = 109, + label = "CCOC=C", + molecule = +""" +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.85669,0.0104981,0.00018346,-4.93763e-07,4.0892e-10,-19061,9.53373], Tmin=(10,'K'), Tmax=(399.695,'K')), + NASAPolynomial(coeffs=[3.24466,0.0412552,-2.4408e-05,7.13397e-09,-8.18336e-13,-19208.9,9.46379], Tmin=(399.695,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-158.477,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (295.164,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 8, 'C-O': 2, 'C-C': 1, 'C=C': 1} +1D rotors: +pivots: [1, 2], dihedral: [6, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.24 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 44.29 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 2 3 4 11 F +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 24.47 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 2.23285873 0.04643928 -0.00000353 +C 0.78050811 0.45883064 0.00000871 +O -0.01231769 -0.71546580 0.00001145 +C -1.34807768 -0.55387067 -0.00000757 +C -2.03849809 0.58151550 -0.00000048 +H 2.46448311 -0.54794682 -0.88453361 +H 2.46456227 -0.54779011 0.88461156 +H 2.87177527 0.93095069 -0.00011655 +H 0.53994523 1.05894879 0.88573184 +H 0.53993065 1.05894163 -0.88571621 +H -1.84121613 -1.51958279 -0.00003613 +H -3.11768248 0.53085677 -0.00001180 +H -1.58105449 1.56066760 0.00001336 +""", +) + +entry( + index = 110, + label = "CCOC[=O]OCC", + molecule = +""" +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +8 C u0 p0 c0 {1,S} {2,S} {3,D} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.98507,0.116004,-0.000565628,1.60321e-06,-1.54001e-09,-80074.7,12.4393], Tmin=(10,'K'), Tmax=(360.829,'K')), + NASAPolynomial(coeffs=[-0.604678,0.07358,-4.74757e-05,1.43834e-08,-1.65882e-12,-79280.4,33.5153], Tmin=(360.829,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-665.838,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (407.409,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 10, 'C-O': 4, 'C-C': 2, 'C=O': 1} +1D rotors: +pivots: [1, 2], dihedral: [9, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.90 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 29.19 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 38.08 kJ/mol +pivots: [4, 6], dihedral: [3, 4, 6, 7], rotor symmetry: 1, max scan energy: 38.09 kJ/mol +pivots: [6, 7], dihedral: [4, 6, 7, 8], rotor symmetry: 1, max scan energy: 29.19 kJ/mol +pivots: [7, 8], dihedral: [6, 7, 8, 16], rotor symmetry: 3, max scan energy: 12.90 kJ/mol + + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 3.42389371 -0.76047227 0.00048190 +C 2.33440924 0.28266322 -0.00060094 +O 1.07688832 -0.40793623 -0.00013632 +C 0.00023741 0.37056100 0.00004126 +O 0.00031302 1.57285264 0.00006425 +O -1.07671115 -0.40779129 0.00019647 +C -2.33442204 0.28259163 0.00078611 +C -3.42433508 -0.76025599 -0.00045708 +H 3.35577400 -1.39481542 -0.88391509 +H 4.39919476 -0.27140901 -0.00002455 +H 3.35577961 -1.39296321 0.88620682 +H 2.38429481 0.92318753 -0.88332032 +H 2.38411207 0.92483567 0.88091721 +H -2.38457484 0.92296684 0.88360547 +H -2.38441606 0.92490935 -0.88061488 +H -3.35690727 -1.39477537 0.88386799 +H -3.35686540 -1.39268098 -0.88628101 +H -4.39937486 -0.27060712 0.00008026 +""", +) + +entry( + index = 111, + label = "[Li]OCO[Li]", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 Li u0 p0 c0 {1,S} +5 Li u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90624,0.00594272,9.20536e-05,-2.09734e-07,1.4065e-10,-55230.4,7.47724], Tmin=(10,'K'), Tmax=(509.965,'K')), + NASAPolynomial(coeffs=[4.05519,0.0238058,-1.64671e-05,5.31267e-09,-6.46619e-13,-55493.1,4.4326], Tmin=(509.965,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-459.238,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 2, 'C-O': 2, 'Li-O': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 3]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[3, 5]]) broke during the scan.Bond ([[3, 5]]) broke during the scan. But unable to propose troubleshooting methods. + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 0.00107985 0.79281690 1.32154581 +O 1.12713706 0.12203045 0.00774572 +C -0.00002945 -0.72355415 -0.04012199 +O -1.12710980 0.12217864 0.00947152 +Li -0.00085915 0.93720053 -1.22017199 +H -0.00096096 -1.35041594 -0.95978103 +H 0.00066184 -1.45252493 0.80083185 +""", +) + +entry( + index = 112, + label = "[Li]OC[=O][O]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u1 p2 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88587,0.00845464,5.3769e-05,-1.45849e-07,1.07154e-10,-60584.6,8.81159], Tmin=(10,'K'), Tmax=(489.413,'K')), + NASAPolynomial(coeffs=[4.87043,0.0150355,-1.12335e-05,3.76617e-09,-4.6711e-13,-60856.1,2.97542], Tmin=(489.413,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-503.747,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'Li-O': 1, 'C=O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 5]]) broke during the scan.The rotor scan has a barrier of 677.64 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 1.96391153 0.00137053 -0.00011630 +O 0.42364928 1.11045210 0.00004513 +C -0.16274234 -0.00019370 0.00000825 +O 0.42511647 -1.11001816 0.00004507 +O -1.46356541 -0.00086257 -0.00003671 +""", +) + +entry( + index = 113, + label = "[Li]OC", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.81392,0.0189919,-7.01616e-05,1.71307e-07,-1.36293e-10,-24814.9,4.91423], Tmin=(10,'K'), Tmax=(458.721,'K')), + NASAPolynomial(coeffs=[2.03098,0.017522,-9.71089e-06,2.58372e-09,-2.67078e-13,-24472.3,14.0779], Tmin=(458.721,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-206.323,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-H': 3, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: not a torsional mode (angles = 179.97, 112.54 degrees) + + +External symmetry: 3, optical isomers: 1 + +Geometry: +Li -2.03074713 -0.00000366 0.00011672 +O -0.44147261 -0.00013270 0.00004692 +C 0.92840807 0.00003223 0.00076016 +H 1.35096098 0.22197901 0.99618208 +H 1.35153283 0.75118522 -0.68878838 +H 1.35166500 -0.97255448 -0.30519035 +""", +) + +entry( + index = 114, + label = "[Li]NC", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.75569,0.0250946,-8.3018e-05,1.86333e-07,-1.4379e-10,6985.38,7.00171], Tmin=(10,'K'), Tmax=(452.751,'K')), + NASAPolynomial(coeffs=[2.7145,0.0186738,-9.99698e-06,2.6122e-09,-2.67638e-13,7239.75,12.9677], Tmin=(452.751,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (58.0761,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (153.818,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 1, 'C-H': 3, 'H-N': 1, 'C-N': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 5], rotor symmetry: 1, max scan energy: 7.28 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 4 1 2 3 F +D 2 3 5 7 F +D 4 1 2 3 F +D 2 3 5 6 F + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.96298665 -0.54202406 0.00417884 +N 0.44856891 0.32006560 -0.00095947 +C -0.91649696 -0.16298433 0.00006451 +H 0.41265082 1.33263920 -0.00544698 +H -1.50254527 0.14130195 -0.88373213 +H -1.50391306 0.14894078 0.88028419 +H -0.93480561 -1.26068913 0.00480503 +""", +) + +entry( + index = 115, + label = "CNC", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 N u0 p1 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91549,0.00576178,5.23388e-05,-7.97634e-08,3.8226e-11,-3488.65,7.19048], Tmin=(10,'K'), Tmax=(542.254,'K')), + NASAPolynomial(coeffs=[0.575718,0.030398,-1.58108e-05,4.02213e-09,-4.02405e-13,-3126.45,21.2589], Tmin=(542.254,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-29.0305,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (224.491,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 6, 'C-N': 2, 'H-N': 1} +1D rotors: +pivots: [1, 2], dihedral: [4, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.64 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 8], rotor symmetry: 3, max scan energy: 12.63 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 1.20718758 -0.22106212 0.01964303 +N 0.00001692 0.56243173 -0.14310428 +C -1.20716031 -0.22110365 0.01937884 +H 1.27685816 -0.95606836 -0.78645595 +H 2.08258492 0.42626016 -0.04870398 +H 1.25523307 -0.77040771 0.97416284 +H -0.00006553 1.33350967 0.50918079 +H -1.25528135 -0.77069438 0.97375385 +H -1.27683331 -0.95591031 -0.78690879 +H -2.08255706 0.42623894 -0.04883439 +""", +) + +entry( + index = 116, + label = "CO", + molecule = +""" +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.00439,-0.00035595,2.3513e-05,-2.48982e-08,8.41094e-12,-25475.1,5.26272], Tmin=(10,'K'), Tmax=(777.588,'K')), + NASAPolynomial(coeffs=[0.871122,0.0157609,-7.57499e-06,1.75339e-09,-1.57172e-13,-24987.8,19.591], Tmin=(777.588,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-211.81,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (128.874,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 3, 'H-O': 1, 'C-O': 1} +1D rotors: +pivots: [1, 2], dihedral: [3, 1, 2, 6], rotor symmetry: 3, max scan energy: 4.38 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.66022152 -0.02031639 0.00040428 +O -0.74405171 0.12208036 0.00188428 +H 1.02385563 -0.53947737 -0.89371148 +H 1.08339751 0.98364096 0.00566435 +H 1.02472557 -0.54923549 0.88842839 +H -1.14185094 -0.74891697 -0.00259765 +""", +) + +entry( + index = 117, + label = "CN", + molecule = +""" +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9975,-5.6659e-05,3.32024e-05,-4.01501e-08,1.57181e-11,-3942.74,5.22021], Tmin=(10,'K'), Tmax=(662.817,'K')), + NASAPolynomial(coeffs=[0.928694,0.018463,-8.70876e-06,2.00432e-09,-1.81565e-13,-3535.93,18.7634], Tmin=(662.817,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-32.7839,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (153.818,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 3, 'C-N': 1, 'H-N': 2} +1D rotors: +pivots: [1, 2], dihedral: [3, 1, 2, 6], rotor symmetry: 3, max scan energy: 8.06 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.70346604 -0.00021729 0.01737458 +N 0.74623417 -0.00059639 -0.12002800 +H -1.07325274 0.00309918 1.05171985 +H -1.11416624 -0.87961864 -0.48158819 +H -1.11426860 0.87588215 -0.48728824 +H 1.14965153 -0.81209495 0.32698394 +H 1.14970777 0.81317497 0.32278054 +""", +) + +entry( + index = 118, + label = "[Li]CC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91528,0.00698009,7.27614e-05,-2.12095e-07,2.06109e-10,11739.2,6.79131], Tmin=(10,'K'), Tmax=(260.286,'K')), + NASAPolynomial(coeffs=[2.96803,0.0215372,-1.11295e-05,2.77372e-09,-2.69082e-13,11788.5,10.0863], Tmin=(260.286,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (97.5973,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (178.761,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'C-Li': 1, 'C-C': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 6], rotor symmetry: 3, max scan energy: 9.91 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.03518929 -0.74871887 0.00006422 +C 0.43464770 0.43791517 -0.00000873 +C -0.95199648 -0.22659637 0.00000238 +H 0.49221387 1.11531261 0.86569201 +H 0.49224113 1.11520975 -0.86578607 +H -1.09753223 -0.86913052 0.87582088 +H -1.09747493 -0.86932529 -0.87568607 +H -1.78974867 0.48532223 -0.00011267 +""", +) + +entry( + index = 119, + label = "[Li]OC[CH2]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u1 p0 c0 {2,S} {7,S} {8,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.66357,0.0354817,-0.000122157,2.85243e-07,-2.364e-10,-4624.46,11.4882], Tmin=(10,'K'), Tmax=(409.176,'K')), + NASAPolynomial(coeffs=[3.08948,0.0235261,-1.39266e-05,3.97542e-09,-4.39485e-13,-4430.42,15.5419], Tmin=(409.176,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-38.4598,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (174.604,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-H': 4, 'C-C': 1, 'C-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 0.02 kJ/mol (set as a FreeRotor) +pivots: [3, 4], dihedral: [2, 3, 4, 7], rotor symmetry: 1, max scan energy: 5.98 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 2 3 4 F +D 3 4 7 8 F +D 6 2 3 4 F +D 3 4 7 8 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 2.41219006 -0.57927262 -0.05054602 +O 0.95053602 0.05360944 -0.00980107 +C -0.31774182 0.56372735 0.00482136 +C -1.39178621 -0.46555953 -0.02688287 +H -0.48788149 1.25920662 -0.84382236 +H -0.48387609 1.20117309 0.90194466 +H -1.14445995 -1.50741690 0.13327253 +H -2.43433328 -0.18110050 -0.11565308 +""", +) + +entry( + index = 120, + label = "[Li]OC[=O]OCCOC[=O]O[Li]", + molecule = +""" +1 O u0 p2 c0 {7,S} {9,S} +2 O u0 p2 c0 {8,S} {10,S} +3 O u0 p2 c0 {9,S} {11,S} +4 O u0 p2 c0 {10,S} {12,S} +5 O u0 p2 c0 {9,D} +6 O u0 p2 c0 {10,D} +7 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +8 C u0 p0 c0 {2,S} {7,S} {15,S} {16,S} +9 C u0 p0 c0 {1,S} {3,S} {5,D} +10 C u0 p0 c0 {2,S} {4,S} {6,D} +11 Li u0 p0 c0 {3,S} +12 Li u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.31656,0.0709113,-4.40617e-05,3.80661e-09,4.13375e-12,-182652,14.6442], Tmin=(10,'K'), Tmax=(980.505,'K')), + NASAPolynomial(coeffs=[13.8742,0.0431962,-2.51528e-05,6.92169e-09,-7.32796e-13,-185461,-39.8463], Tmin=(980.505,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-1518.67,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (382.466,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4, 'C-C': 1, 'C-O': 8, 'C=O': 1, 'Li-O': 2} +1D rotors: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [5, 8], dihedral: [4, 5, 8, 9], invalidation reason: Another conformer for O1C[=O]OC[O[Li]][O[Li]]OCC1 exists which is 1.38 kJ/mol lower.Bond ([[4, 9]]) broke during the scan.Another conformer for O1C[=O]OC[O[Li]][O[Li]]OCC1 exists which is 1.38 kJ/mol lower. But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.38426870 -0.69969005 0.57433648 +C 1.43738856 0.50416233 -0.08843571 +O 1.53832050 1.47696405 0.68223882 +O 1.33120562 0.51493012 -1.33018991 +C -1.47017000 0.40713989 0.08073785 +O -1.36766615 0.44530721 1.32206458 +Li 0.17650947 1.25844501 1.91315038 +O -1.64032504 1.35670272 -0.70638034 +Li -0.27525656 1.17300511 -1.94344851 +O -1.32573869 -0.79993620 -0.56376361 +C -0.68561476 -1.87076671 0.11939497 +C 0.81803676 -1.82254263 -0.08926389 +H -1.08369044 -2.79041003 -0.31276677 +H -0.93312479 -1.83488077 1.18071397 +H 1.27484992 -2.70600482 0.35993382 +H 1.06424298 -1.79082431 -1.15108393 +""", +) + +entry( + index = 121, + label = "[Li]OCCO[C]=O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {5,S} +4 O u0 p2 c0 {2,S} {10,S} +5 C u1 p0 c0 {3,S} {11,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 Li u0 p0 c0 {4,S} +11 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.3665,0.0702141,-0.000302182,8.04989e-07,-7.52676e-10,-44897.6,12.0069], Tmin=(10,'K'), Tmax=(361.225,'K')), + NASAPolynomial(coeffs=[2.51552,0.0418517,-2.74988e-05,8.45943e-09,-9.88262e-13,-44589.6,18.6581], Tmin=(361.225,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-373.327,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (249.434,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-O': 3, 'C-H': 4, 'C=O': 1, 'C-C': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 2, max scan energy: 35.42 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 2 3 4 5 F +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: rotor scan switching back and forth between conformers or trying to switch ot a non-isomorphic conformer invalidating rotorAnother conformer for O=[C]OCCO[Li] exists which is 2.03 kJ/mol lower. But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: rotor scan switching back and forth between conformers or trying to switch ot a non-isomorphic conformer invalidating rotorAnother conformer for O=[C]OCCO[Li] exists which is 40.09 kJ/mol lower. But unable to propose troubleshooting methods. +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 2, max scan energy: 0.09 kJ/mol (set as a FreeRotor) + + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 3.20569054 0.00188272 -0.00477460 +C 2.08804990 0.38154185 -0.00477009 +O 0.99075547 -0.34156497 0.00881742 +C -0.26385547 0.38307251 0.00693383 +C -1.40168784 -0.62550057 -0.00291130 +O -2.60008395 0.02914357 -0.00296442 +Li -4.04181131 0.72634917 -0.00371534 +H -0.30858626 1.01665605 -0.88081585 +H -0.31589625 1.00704723 0.90114397 +H -1.27811439 -1.28221729 0.87511954 +H -1.27231023 -1.27160587 -0.88795614 +""", +) + +entry( + index = 122, + label = "[Li][NH]", + molecule = +""" +multiplicity 2 +1 N u1 p1 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.97147,0.00183955,1.79239e-05,-4.82963e-08,3.5538e-11,31076.5,-2.23953], Tmin=(10,'K'), Tmax=(506.074,'K')), + NASAPolynomial(coeffs=[4.65678,0.00239123,-1.40148e-06,4.65515e-10,-6.23875e-14,30930.7,-5.83412], Tmin=(506.074,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (258.378,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 1, 'Li-N': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.33484506 -0.00016008 0.00000000 +N -0.37394685 -0.00029780 0.00000000 +H -1.38697520 -0.00186910 0.00000000 +""", +) + +entry( + index = 123, + label = "[Li]OCF", + molecule = +""" +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,S} {4,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 Li u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89297,0.00898743,8.0458e-05,-2.86569e-07,2.94244e-10,-61932.6,8.08087], Tmin=(10,'K'), Tmax=(339.577,'K')), + NASAPolynomial(coeffs=[4.28865,0.0170301,-1.11835e-05,3.51043e-09,-4.21134e-13,-62032.7,5.52084], Tmin=(339.577,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-514.921,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-F': 1, 'Li-O': 1, 'C-H': 2, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 5]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[1, 3]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.47804559 -1.35607998 0.00073258 +O -1.14791351 -0.42540700 -0.00042380 +C -0.56092977 0.66385517 -0.00086146 +F 1.32537088 0.11548203 -0.00091698 +H -0.42096162 1.23119723 -0.92914563 +H -0.42025673 1.23153321 0.92711191 +""", +) + +entry( + index = 124, + label = "[Li]F", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.51933,-0.00156062,1.33733e-05,-2.13521e-08,1.08314e-11,-42047.7,4.07628], Tmin=(10,'K'), Tmax=(653.288,'K')), + NASAPolynomial(coeffs=[3.36888,0.00216887,-1.63791e-06,5.46605e-10,-6.68761e-14,-42087.9,4.27943], Tmin=(653.288,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-349.603,'kJ/mol'), + Cp0 = (29.1007,'J/(mol*K)'), + CpInf = (37.4151,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'F-Li': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00000000 0.00000000 1.18031597 +F 0.00000000 0.00000000 -0.39337832 +""", +) + +entry( + index = 125, + label = "[Li]OCCl", + molecule = +""" +1 Cl u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,S} {4,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 Li u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.56405,0.0310678,-5.29325e-05,4.91251e-08,-1.76392e-11,-44634,9.62982], Tmin=(10,'K'), Tmax=(820.554,'K')), + NASAPolynomial(coeffs=[5.88572,0.0129554,-7.40138e-06,2.04123e-09,-2.19395e-13,-44786.3,0.282112], Tmin=(820.554,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-371.187,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Cl': 1, 'Li-O': 1, 'C-H': 2, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for [Li]OCCl exists which is 6.23 kJ/mol lower.Another conformer for [Li]OCCl exists which is 6.23 kJ/mol lower. But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.07441528 -1.43614965 -0.00043409 +O -1.71606512 -0.45168285 0.00024799 +C -1.30342444 0.69570776 -0.00068430 +Cl 1.41832368 0.07093796 -0.00076429 +H -1.14710103 1.24861831 -0.93641667 +H -1.14858930 1.25062200 0.93412146 +""", +) + +entry( + index = 126, + label = "[Li]O[CH2]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96452,0.00237604,4.82827e-05,-1.1106e-07,7.8801e-11,-6719.25,6.76033], Tmin=(10,'K'), Tmax=(458.431,'K')), + NASAPolynomial(coeffs=[3.50795,0.0129834,-8.09741e-06,2.44732e-09,-2.86061e-13,-6746.99,7.84778], Tmin=(458.431,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-55.8723,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 2, 'Li-O': 1, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformersBond ([[1, 3]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.32795665 -0.84306988 0.00036599 +O 0.35108104 0.56193792 -0.00018945 +C -0.70620766 -0.21349504 0.00002055 +H -1.27736114 -0.34235492 0.92751392 +H -1.27679973 -0.34359840 -0.92765357 +""", +) + +entry( + index = 127, + label = "[Li]N[CH2]", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95994,0.00233926,5.32291e-05,-1.00927e-07,5.8278e-11,21339.4,7.33491], Tmin=(10,'K'), Tmax=(566.582,'K')), + NASAPolynomial(coeffs=[3.1049,0.0175455,-1.13053e-05,3.57207e-09,-4.35494e-13,21289.1,9.67531], Tmin=(566.582,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (177.409,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 1, 'C-H': 2, 'H-N': 1, 'C-N': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 5], invalidation reason: Bond ([[1, 3]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.18326560 -1.05821125 0.20300653 +N 0.41081543 0.54949778 -0.16918014 +C -0.71306433 -0.21405169 0.03866528 +H 0.40267530 1.36282290 0.43476503 +H -1.52185777 0.11703093 0.68706526 +H -1.02862489 -0.86446700 -0.78021863 +""", +) + +entry( + index = 128, + label = "[Li]NC[CH2]", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u1 p0 c0 {2,S} {8,S} {9,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87678,0.00792433,0.000118373,-2.76482e-07,1.90133e-10,26690.2,9.92626], Tmin=(10,'K'), Tmax=(499.449,'K')), + NASAPolynomial(coeffs=[4.28577,0.0292508,-1.95643e-05,6.26341e-09,-7.62565e-13,26342.5,5.1652], Tmin=(499.449,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (221.883,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (203.705,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 1, 'C-H': 4, 'H-N': 1, 'C-C': 1, 'C-N': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 28.81 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 5 F +A 1 2 3 F +D 5 1 2 3 F +D 6 3 4 8 F +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 8], invalidation reason: Another conformer for [Li]NC[CH2] exists which is 1.79 kJ/mol lower.Another conformer for [Li]NC[CH2] exists which is 1.79 kJ/mol lower. But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -1.03242547 -1.62781129 -0.23798046 +N -1.12907580 0.09518013 0.06997806 +C 0.18505219 0.68059167 -0.08287816 +C 1.25424924 -0.34519186 0.05872603 +H -1.79507160 0.81616922 0.30209939 +H 0.39752751 1.44732606 0.69380618 +H 0.33815200 1.21170142 -1.04101935 +H 2.17043786 -0.30634742 -0.51977295 +H 1.25391514 -0.97464955 0.94701113 +""", +) + +entry( + index = 129, + label = "[Li]OC[=O]OC[CH2]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {10,D} +4 O u0 p2 c0 {1,S} {3,S} +5 O u0 p2 c0 {3,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 Li u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.3461,0.0711013,-0.000275955,7.012e-07,-6.46996e-10,-65755.8,13.3802], Tmin=(10,'K'), Tmax=(356.178,'K')), + NASAPolynomial(coeffs=[3.44896,0.0410465,-2.76762e-05,8.68871e-09,-1.03146e-12,-65579.8,15.5635], Tmin=(356.178,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-546.743,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (245.277,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'Li-O': 1, 'C-H': 4, 'C=O': 1, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[3, 5]]) broke during the scan.The rotor scan has a barrier of 844.11 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 2, max scan energy: 39.39 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 6 7 11 F +pivots: [5, 6], dihedral: [3, 5, 6, 7], rotor symmetry: 1, max scan energy: 31.21 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 6 7 11 F +pivots: [6, 7], dihedral: [5, 6, 7, 10], rotor symmetry: 1, max scan energy: 2.88 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 2.88089101 -0.47395154 -0.00834993 +O 1.76431223 1.00341154 0.00915533 +C 0.87135515 0.12207619 0.00210305 +O 1.12722678 -1.11472123 -0.01197092 +O -0.39759353 0.54674347 0.01064215 +C -1.41113323 -0.45553479 -0.00025272 +C -2.72768539 0.20900190 0.00092497 +H -1.28728059 -1.11426654 0.86829690 +H -1.27886909 -1.09658330 -0.88248228 +H -2.80025672 1.28086533 -0.10995952 +H -3.62717955 -0.38741775 0.05891925 +""", +) + +entry( + index = 130, + label = "[Li]O[C][OC]OC", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 C u1 p0 c0 {1,S} {2,S} {3,S} +7 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.24491,0.0787183,-0.00027618,6.15461e-07,-4.96196e-10,-53274.3,13.6202], Tmin=(10,'K'), Tmax=(407.27,'K')), + NASAPolynomial(coeffs=[3.41676,0.0439911,-2.6591e-05,7.71514e-09,-8.63978e-13,-53014.3,16.3095], Tmin=(407.27,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-442.969,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (299.321,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 5, 'C-H': 6, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Rotor scan led to non-isomorphic conformerAnother conformer for [Li]O[C][OC]OC exists which is 8.92 kJ/mol lower. But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 7], invalidation reason: Bond ([[1, 3]]) broke during the scan.Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformersThe rotor scan has a barrier of 64.49 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +pivots: [4, 5], dihedral: [3, 4, 5, 8], rotor symmetry: 1, max scan energy: 5.10 kJ/mol +pivots: [6, 7], dihedral: [3, 6, 7, 11], rotor symmetry: 3, max scan energy: 3.49 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Could not read energies + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.49174283 2.14055826 -1.13293628 +O -0.68039665 1.40553149 0.42127211 +C -0.01637459 0.39034519 -0.00524505 +O 1.32001151 0.36619105 0.32973811 +C 2.07567892 -0.70098682 -0.20309581 +O -0.54680278 -0.87946138 0.11602975 +C -1.93288943 -0.96386966 -0.10218481 +H 1.93469175 -0.77640552 -1.28748949 +H 1.80197570 -1.65351414 0.25388711 +H 3.12007004 -0.47872671 0.01221960 +H -2.20527798 -2.01046346 0.02450385 +H -2.18839470 -0.65006872 -1.12367255 +H -2.48653590 -0.34528519 0.60635158 +""", +) + +entry( + index = 131, + label = "OC[CH2]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.66375,0.0233622,-2.59184e-05,2.20743e-08,-7.99842e-12,-4719.75,8.62278], Tmin=(10,'K'), Tmax=(867.092,'K')), + NASAPolynomial(coeffs=[3.2824,0.0196305,-9.96398e-06,2.50442e-09,-2.50352e-13,-4447.2,11.5985], Tmin=(867.092,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-39.3052,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (174.604,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 1, 'C-H': 4, 'H-O': 1, 'C-C': 1} +1D rotors: +pivots: [1, 2], dihedral: [4, 1, 2, 3], rotor symmetry: 1, max scan energy: 9.49 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 1 2 3 8 F +pivots: [2, 3], dihedral: [1, 2, 3, 7], rotor symmetry: 2, max scan energy: 6.01 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.18714546 -0.25381669 -0.04533364 +C 0.01016271 0.53441365 -0.02862622 +C -1.23068247 -0.27180176 0.01088457 +H 1.15462063 -0.84925045 0.70612337 +H 0.02596994 1.25095286 0.80453438 +H 0.05562734 1.13277108 -0.94870140 +H -2.14445471 0.13382731 0.42433895 +H -1.26778259 -1.21761734 -0.51498485 +""", +) From 58b69f0faf2744ee6e77c9886e9fd36a3ec8b96c Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Thu, 18 Nov 2021 13:00:17 -0500 Subject: [PATCH 17/81] add computationalLithiumElectrode library --- .../computationalLithiumElectrode.py | 78 +++++++++++++++++++ 1 file changed, 78 insertions(+) create mode 100644 input/thermo/libraries/computationalLithiumElectrode.py diff --git a/input/thermo/libraries/computationalLithiumElectrode.py b/input/thermo/libraries/computationalLithiumElectrode.py new file mode 100644 index 0000000000..18cd811fac --- /dev/null +++ b/input/thermo/libraries/computationalLithiumElectrode.py @@ -0,0 +1,78 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "computationalLithiumElectrode" +shortDesc = u"computational lithium electrode" +longDesc = u""" +This library uses the computational lithum electrode model where +Li+ + e- = Li(s) @ -3.04 V vs SHE + +If using this library, the potential in your input file +will be referenced to the Li/Li+ electrode (not SHE) +For example, if you set your reactor potential to O V, +that would be -3.04 V vs SHEs +""" + +entry( + index = 1, + label = "vacant", + molecule = +""" +1 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(1000.0,'K'), Tmax=(3000.0, 'K')), + ], + Tmin = (298.0, 'K'), + Tmax = (3000.0, 'K'), + ), +) + +entry( + index = 2, + label = "electron", + molecule = +""" +1 e u0 p0 c-1 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(1000.0,'K'), Tmax=(3000.0, 'K')), + ], + Tmin = (298.0, 'K'), + Tmax = (3000.0, 'K'), + ), +) + +entry( + index = 3, + label = "Li_ion", + molecule = +""" +1 Li u0 p0 c+1 +""", + thermo = ThermoData( + Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([24.67,27.61,27.61,27.61,27.61,27.61,27.61],'J/(mol*K)'), + H298=(0,'kcal/mol'), S298=(29.12, 'J/(mol*K)','+|-',0.2), + comment = 'Li(s)'), + shortDesc = u"""""", + longDesc = +u""" +Li+ + e- = Li(s) @ -3.04 V vs SHE +S, Cp300, Cp400 for Li(s) from NIST +https://webbook.nist.gov/cgi/cbook.cgi?ID=C7439932&Units=SI&Mask=2&Type=JANAFS&Table=on#JANAFS +Cp > 400K approximated as Cp400 +""", +) \ No newline at end of file From 5971e00fc7119eebe20b580dfaf3bed5f77b42e5 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Mon, 13 Dec 2021 12:56:34 -0500 Subject: [PATCH 18/81] add LithiumAdditionThermo library --- .../libraries/LithiumAdditionalThermo.py | 829 ++++++++++++++++++ 1 file changed, 829 insertions(+) create mode 100644 input/thermo/libraries/LithiumAdditionalThermo.py diff --git a/input/thermo/libraries/LithiumAdditionalThermo.py b/input/thermo/libraries/LithiumAdditionalThermo.py new file mode 100644 index 0000000000..2c9203bb3b --- /dev/null +++ b/input/thermo/libraries/LithiumAdditionalThermo.py @@ -0,0 +1,829 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "LithiumAdditionalThermo" +shortDesc = "" +longDesc = """ +ARC v1.1.0 +ARC project LithiumAdditionalThermo + +Levels of theory used: + +Conformers: wb97x-d3/def2-tzvp, software: qchem (dft) +TS guesses: wb97x-d3/def2-tzvp +Optimization: wb97x-d3/def2-tzvp, software: qchem (dft) (using a fine grid) +Frequencies: wb97x-d3/def2-tzvp, software: qchem (dft) +Single point: ccsd(t)-f12/cc-pvdz-f12, software: molpro (wavefunction) +Rotor scans: b3lyp/6-311++g(d,p), software: gaussian (dft) +Using p-type bond additivity corrections for thermo + +Using the following ESS settings: {'gaussian': ['supercloud'], 'molpro': ['supercloud'], 'qchem': ['supercloud']} + +Considered the following species and TSs: +Species [Li]OO (run time: 0:23:05) +Species [Li]O[O] (run time: 0:21:15) +Species COC[CH]OC (run time: 6:27:53) +Species COCCO[CH2] (Failed!) (run time: None) +Species [Li]OCCOC (run time: 6:07:25) +Species [O-][Np][=O]O[Li] (run time: 0:39:37) +Species O1COCC1 (Failed!) (run time: None) +Species [Li]SSSSSS[Li] (run time: 11:44:03) +Species [Li]SS[S] (run time: 0:26:01) +Species O=C1OC[CH]O1 (Failed!) (run time: None) +Species O=C1OC[F][CH]O1 (run time: 1:03:35) +Species O=C1O[C][F]CO1 (Failed!) (run time: None) +Species O=C1O[C][F]C[F]O1 (run time: 1:37:01) +Species O=C[OC]O[CH2] (run time: 5:16:48) +Species CCtN (run time: 0:20:48) +Species [CH2]CtN (run time: 0:20:11) +Species [Li]N=[C]C (run time: 0:24:16) +Species [Li]N=CC (run time: 0:30:09) +Species [Li]N=C (run time: 0:19:37) +Species [Li]N=C=C (run time: 0:20:34) +Species COCCOC (run time: 3:08:50) + +Overall time since project initiation: 00:18:48 +""" +entry( + index = 0, + label = "[Li]OO", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96243,0.00211417,3.29404e-05,-6.53666e-08,3.72714e-11,-21080.7,6.65108], Tmin=(10,'K'), Tmax=(614.26,'K')), + NASAPolynomial(coeffs=[4.30533,0.00915105,-6.87994e-06,2.41891e-09,-3.15799e-13,-21297.7,3.74038], Tmin=(614.26,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-175.291,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'H-O': 1, 'O-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: The rotor scan has a barrier of 67.19 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.68729143 -1.21360933 0.07695216 +O -0.62771607 0.49204230 -0.00516489 +O 0.73494540 -0.08631905 -0.09704373 +H 1.20180686 0.39642339 0.58672375 +""", +) + +entry( + index = 1, + label = "[Li]O[O]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9853,0.000791066,1.72133e-05,-3.04125e-08,1.57387e-11,-11542,5.77239], Tmin=(10,'K'), Tmax=(645.692,'K')), + NASAPolynomial(coeffs=[3.62553,0.00676415,-5.36101e-06,1.87601e-09,-2.40063e-13,-11573.6,6.74632], Tmin=(645.692,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-95.9724,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'O-O': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li -0.01444823 -1.37193017 0.00000000 +O -0.65913100 0.26394730 0.00000000 +O 0.66445360 0.25010129 0.00000000 +""", +) + +entry( + index = 2, + label = "COC[CH]OC", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {6,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u1 p0 c0 {2,S} {3,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.2406,0.070506,-0.000171881,3.09281e-07,-2.08971e-10,-22829,13.1729], Tmin=(10,'K'), Tmax=(489.702,'K')), + NASAPolynomial(coeffs=[2.70531,0.0493496,-2.888e-05,8.1487e-09,-8.92084e-13,-22470.5,18.4986], Tmin=(489.702,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-189.836,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (336.736,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 4, 'C-H': 9, 'C-C': 1} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 8.28 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 16.94 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 23.15 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 3 4 5 12 F +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 38.93 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 12 3 4 5 F +D 1 2 3 4 F +pivots: [5, 6], dihedral: [4, 5, 6, 13], rotor symmetry: 3, max scan energy: 5.44 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.76280445 -1.14028112 0.01535472 +O 1.85942493 0.22225258 -0.31413538 +C 0.84295577 1.02552508 0.27589970 +C -0.52416311 0.78009486 -0.23463114 +O -1.25775150 -0.14695975 0.42283115 +C -2.52686961 -0.41591117 -0.13591336 +H 0.85826449 -1.60178204 -0.39638648 +H 1.75831141 -1.28893213 1.10351439 +H 2.63705044 -1.63474514 -0.40709567 +H 0.84672224 0.89000675 1.36637162 +H 1.13625240 2.05278481 0.05370717 +H -0.79252016 0.98513323 -1.26794064 +H -2.42920783 -0.79546964 -1.15823456 +H -2.99747553 -1.17400647 0.48667050 +H -3.14507867 0.48638583 -0.14296880 +""", +) + +entry( + index = 3, + label = "[Li]OCCOC", + molecule = +""" +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89808,0.0101055,0.000301528,-1.28342e-06,1.78609e-09,-50304.1,10.3522], Tmin=(10,'K'), Tmax=(229.112,'K')), + NASAPolynomial(coeffs=[3.16406,0.0412046,-2.1783e-05,5.66016e-09,-5.84789e-13,-50318.5,11.7646], Tmin=(229.112,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-418.231,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (291.007,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'C-H': 7, 'Li-O': 1, 'C-C': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 86.08 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 2 3 4 5 F +A 1 2 3 F +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 91.57 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +D 1 2 3 7 F +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 127.62 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 11 6 12 F +D 2 3 4 5 F +A 1 2 3 F +D 1 2 3 4 F +D 4 5 6 12 F +pivots: [5, 6], dihedral: [4, 5, 6, 11], rotor symmetry: 3, max scan energy: 8.79 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.50221866 -1.71194050 0.01184218 +O -1.82753276 -0.65384702 -0.17741444 +C -1.42093045 0.59303321 0.20004486 +C 0.03163361 0.85603371 -0.19743982 +O 0.81801399 -0.27895361 0.22287199 +C 2.19368369 -0.11915975 -0.02894296 +H -2.00990241 1.41202738 -0.25918492 +H -1.49411261 0.76020104 1.29573083 +H 0.12355840 0.94059325 -1.28833635 +H 0.43991572 1.76067685 0.27072417 +H 2.59243868 0.74082965 0.51894507 +H 2.70755205 -1.01964393 0.30852594 +H 2.38619077 0.02755674 -1.09839934 +""", +) + +entry( + index = 4, + label = "[O-][Np][=O]O[Li]", + molecule = +""" +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p3 c-1 {4,S} +3 O u0 p2 c0 {4,D} +4 N u0 p0 c+1 {1,S} {2,S} {3,D} +5 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95668,0.00224764,6.75905e-05,-1.43287e-07,8.99133e-11,-34037.7,8.08388], Tmin=(10,'K'), Tmax=(544.829,'K')), + NASAPolynomial(coeffs=[4.02616,0.016487,-1.22206e-05,4.0602e-09,-4.98695e-13,-34264.2,5.78186], Tmin=(544.829,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-283.026,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'N=O': 1, 'N-O': 2} +1D rotors: +* Invalidated! pivots: [2, 4], dihedral: [1, 2, 4, 5], invalidation reason: Bond ([[1, 5]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.The rotor scan has a barrier of 838.64 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 2, optical isomers: 1 + +Geometry: +O 0.44869627 -1.07437932 -0.00001231 +N -0.23520208 -0.00003792 -0.00000119 +O -1.43033770 -0.00025963 0.00001016 +O 0.44830940 1.07454773 -0.00001231 +Li 1.97168509 0.00024782 0.00003756 +""", +) + +entry( + index = 5, + label = "[Li]SSSSSS[Li]", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 S u0 p2 c0 {1,S} {5,S} +4 S u0 p2 c0 {2,S} {6,S} +5 S u0 p2 c0 {3,S} {7,S} +6 S u0 p2 c0 {4,S} {8,S} +7 Li u0 p0 c0 {5,S} +8 Li u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.30954,0.0560127,0.000196548,-1.05043e-06,1.17098e-09,-27522.4,14.7361], Tmin=(10,'K'), Tmax=(369.41,'K')), + NASAPolynomial(coeffs=[15.5412,0.015747,-1.42513e-05,5.48079e-09,-7.52375e-13,-29055.1,-40.607], Tmin=(369.41,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-228.772,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 2, 'S-S': 5} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[3, 8]]) broke during the scan.Bond ([[1, 5]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[7, 8]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.Bond ([[1, 7]]) broke during the scan. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[1, 5]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 8]]) broke during the scan.Bond ([[3, 4]]) broke during the scan.Bond ([[7, 8]]) broke during the scan.Bond ([[2, 8]]) broke during the scan.Bond ([[5, 6]]) broke during the scan.Bond ([[6, 7]]) broke during the scan.Bond ([[1, 7]]) broke during the scan.Bond ([[2, 3]]) broke during the scan.Bond ([[1, 8]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.Significant difference observed between consecutive conformersThe rotor scan has a barrier of 4638.47 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Bond ([[3, 8]]) broke during the scan.Bond ([[7, 8]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: Bond ([[3, 8]]) broke during the scan.Bond ([[7, 8]]) broke during the scan.Bond ([[1, 5]]) broke during the scan.Bond ([[1, 7]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 4]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: Bond ([[1, 5]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.Bond ([[2, 8]]) broke during the scan.Bond ([[3, 8]]) broke during the scan.Bond ([[7, 8]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 4]]) broke during the scan.Significant difference observed between consecutive conformersThe rotor scan has a barrier of 237.71 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.29772235 1.05143173 1.58432106 +S 1.86737597 1.47856214 0.61820790 +S 1.78870604 0.04532187 -0.85142696 +S 1.09821354 -1.72581236 -0.09506836 +S -0.72880491 -1.35829842 0.81752683 +S -2.02714156 -0.50336881 -0.50965304 +S -1.96695750 1.52131562 -0.08214317 +Li 0.14957097 1.84195652 -1.03805980 +""", +) + +entry( + index = 6, + label = "[Li]SS[S]", + molecule = +""" +multiplicity 2 +1 S u0 p2 c0 {2,S} {4,S} +2 S u0 p2 c0 {1,S} {3,S} +3 S u1 p2 c0 {2,S} +4 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.82825,0.0127896,6.63646e-05,-2.64399e-07,2.50127e-10,-3317.63,10.5702], Tmin=(10,'K'), Tmax=(417.251,'K')), + NASAPolynomial(coeffs=[7.236,0.00647912,-5.70617e-06,2.15137e-09,-2.90898e-13,-3831.45,-5.64108], Tmin=(417.251,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-27.5851,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 1, 'S-S': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: The rotor scan has a barrier of 87.47 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li -0.00029164 -1.88061351 0.00031014 +S -1.64056014 -0.25705326 0.00006949 +S 0.00005708 0.86696251 -0.00008210 +S 1.64043728 -0.25736778 0.00006951 +""", +) + +entry( + index = 7, + label = "O=C1OC[F][CH]O1", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {6,S} {7,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {8,S} +6 C u1 p0 c0 {3,S} {5,S} {9,S} +7 C u0 p0 c0 {2,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90506,0.0056248,0.000114392,-2.27269e-07,1.35244e-10,-66351.2,12.3313], Tmin=(10,'K'), Tmax=(557.443,'K')), + NASAPolynomial(coeffs=[2.57916,0.036361,-2.54202e-05,8.23252e-09,-1.00162e-12,-66533.1,14.9956], Tmin=(557.443,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-551.713,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-F': 1, 'C-O': 4, 'C=O': 1, 'C-H': 2, 'C-C': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.20596130 -0.52514743 0.21113867 +C 1.10925817 -0.14631236 0.01369757 +O 0.07290657 -0.89928884 -0.42275247 +C -1.11024906 -0.14865163 -0.43237742 +F -1.91517090 -0.57304395 0.60190907 +C -0.61054024 1.22928300 -0.21720114 +O 0.68732297 1.14640616 0.17311135 +H -1.65817222 -0.33855369 -1.35526327 +H -1.16697667 2.10577654 0.06835142 +""", +) + +entry( + index = 8, + label = "O=C1O[C][F]C[F]O1", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {7,S} +3 O u0 p2 c0 {6,S} {8,S} +4 O u0 p2 c0 {7,S} {8,S} +5 O u0 p2 c0 {8,D} +6 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +7 C u1 p0 c0 {2,S} {4,S} {6,S} +8 C u0 p0 c0 {3,S} {4,S} {5,D} +9 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86634,0.00863828,0.000134234,-3.08225e-07,2.09389e-10,-88378,13.6803], Tmin=(10,'K'), Tmax=(497.078,'K')), + NASAPolynomial(coeffs=[3.50637,0.0366549,-2.61131e-05,8.49208e-09,-1.03119e-12,-88652.6,12.0437], Tmin=(497.078,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-734.85,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-F': 2, 'C-O': 4, 'C=O': 1, 'C-H': 1, 'C-C': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -2.49813862 -0.09477813 0.04675173 +C -1.32598681 -0.05460666 -0.00860489 +O -0.48792523 -1.05338479 0.42866284 +C 0.79766886 -0.65668318 0.27258337 +F 1.57580340 -1.57799760 -0.26438298 +C 0.78160522 0.71883545 -0.34111839 +F 1.28515396 1.65541154 0.50098883 +O -0.58731034 0.95595871 -0.52236837 +H 1.30790394 0.79265665 -1.29432730 +""", +) + +entry( + index = 9, + label = "O=C[OC]O[CH2]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u1 p0 c0 {2,S} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.74465,0.0341353,-5.70048e-06,-1.50671e-08,7.28235e-12,-47095.4,11.2649], Tmin=(10,'K'), Tmax=(1049.4,'K')), + NASAPolynomial(coeffs=[9.75904,0.0258208,-1.46996e-05,3.91691e-09,-4.0085e-13,-49162.2,-21.8741], Tmin=(1049.4,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-391.539,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (241.12,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 4, 'C=O': 1, 'C-H': 5} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 40.92 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 6 10 11 F +pivots: [2, 5], dihedral: [1, 2, 5, 6], rotor symmetry: 1, max scan energy: 38.03 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 2 5 6 11 F +D 5 6 10 11 F +pivots: [3, 4], dihedral: [2, 3, 4, 7], rotor symmetry: 3, max scan energy: 3.20 kJ/mol +pivots: [5, 6], dihedral: [2, 5, 6, 10], rotor symmetry: 2, max scan energy: 22.75 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 6 10 11 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.02738340 -1.29667643 0.01701349 +C -0.04654373 -0.09957343 0.01792455 +O 1.00178444 0.70918265 0.00892019 +C 2.26790493 0.04964347 -0.00536109 +O -1.14963582 0.66996278 0.02591696 +C -2.35646901 0.03677362 0.06548275 +H 2.36545828 -0.56802926 -0.89785256 +H 2.38171168 -0.57579049 0.87971871 +H 3.00945441 0.84359598 -0.00887538 +H -3.19164285 0.70619022 -0.04866512 +H -2.38023833 -1.03409239 -0.05711663 +""", +) + +entry( + index = 10, + label = "CCtN", + molecule = +""" +1 N u0 p1 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.99047,0.000417087,3.8756e-05,-6.00184e-08,3.03682e-11,7668.92,5.03807], Tmin=(10,'K'), Tmax=(509.148,'K')), + NASAPolynomial(coeffs=[1.93377,0.0165752,-8.84765e-06,2.31329e-09,-2.37884e-13,7878.35,13.5721], Tmin=(509.148,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (63.7555,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C#N': 1, 'C-H': 3, 'C-C': 1} + +External symmetry: 3, optical isomers: 1 + +Geometry: +C 0.00000000 0.00000000 1.17445126 +C 0.00000000 0.00000000 -0.28152283 +N 0.00000000 0.00000000 -1.42802759 +H 1.02399836 0.00000000 1.54629535 +H -0.51199918 0.88680859 1.54629535 +H -0.51199918 -0.88680859 1.54629535 +""", +) + +entry( + index = 11, + label = "[CH2]CtN", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {3,T} +2 C u1 p0 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.97566,0.00147517,3.87512e-05,-7.48941e-08,4.50762e-11,30070.6,5.57726], Tmin=(10,'K'), Tmax=(528.34,'K')), + NASAPolynomial(coeffs=[3.189,0.0126304,-7.68159e-06,2.3224e-09,-2.74994e-13,30081.2,8.18373], Tmin=(528.34,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (250.013,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C#N': 1, 'C-H': 2, 'C-C': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 0.00000000 0.00000000 1.19081292 +C 0.00000000 0.00000000 -0.19034534 +N 0.00000000 0.00000000 -1.35151389 +H 0.93626596 0.00000000 1.72908334 +H -0.93626596 0.00000000 1.72908334 +""", +) + +entry( + index = 12, + label = "[Li]N=[C]C", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {3,D} {4,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u1 p0 c0 {1,D} {2,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.65421,0.0327694,-8.43234e-05,1.44345e-07,-9.36987e-11,20975.3,7.48533], Tmin=(10,'K'), Tmax=(485.128,'K')), + NASAPolynomial(coeffs=[4.29295,0.0181564,-1.02414e-05,2.82773e-09,-3.05595e-13,21023.3,5.99936], Tmin=(485.128,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (174.387,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 1, 'C-H': 3, 'C-C': 1, 'C=N': 1} +1D rotors: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: not a torsional mode (angles = 179.96, 109.61 degrees) + + +External symmetry: 3, optical isomers: 1 + +Geometry: +Li -3.06419338 -0.00016070 0.00336616 +N -1.00552464 0.00008324 -0.00204369 +C 0.13792585 0.00002801 -0.00106716 +C 1.58957226 -0.00008390 0.00115542 +H 1.95579451 -0.89431229 -0.50167921 +H 1.95287018 0.01039226 1.02812201 +H 1.95588321 0.88363931 -0.51986697 +""", +) + +entry( + index = 13, + label = "[Li]N=CC", + molecule = +""" +1 N u0 p1 c0 {3,D} {4,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {8,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.71148,0.028102,-6.80134e-05,1.41494e-07,-1.0724e-10,11587,7.8912], Tmin=(10,'K'), Tmax=(461.055,'K')), + NASAPolynomial(coeffs=[2.71649,0.0241076,-1.39382e-05,3.90358e-09,-4.2523e-13,11813,13.3765], Tmin=(461.055,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (96.333,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (178.761,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 1, 'C-H': 4, 'C-C': 1, 'C=N': 1} +1D rotors: +pivots: [3, 4], dihedral: [2, 3, 4, 6], rotor symmetry: 3, max scan energy: 5.14 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.61674894 -0.54234889 0.00002700 +N 1.01717182 0.07357765 0.00001383 +C -0.14889597 0.50859545 0.00000437 +C -1.41462347 -0.32673923 0.00000301 +H -0.37138717 1.60123753 -0.00004874 +H -2.02582212 -0.09645732 0.87881869 +H -2.02579297 -0.09649924 -0.87884411 +H -1.16649739 -1.38892503 0.00003147 +""", +) + +entry( + index = 14, + label = "[Li]N=C", + molecule = +""" +1 N u0 p1 c0 {2,D} {3,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83557,0.0141172,-2.70687e-05,4.40958e-08,-2.71128e-11,17218,4.88537], Tmin=(10,'K'), Tmax=(563.802,'K')), + NASAPolynomial(coeffs=[3.23751,0.0124767,-7.05137e-06,1.91751e-09,-2.03003e-13,17379,8.25719], Tmin=(563.802,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (143.149,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 1, 'C-H': 2, 'C=N': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 2.05213685 -0.00062105 -0.00039192 +N 0.33517664 0.00050873 0.00034250 +C -0.90883921 -0.00026548 -0.00018643 +H -1.52550321 0.92408078 -0.00046447 +H -1.52429411 -0.92539737 -0.00046062 +""", +) + +entry( + index = 16, + label = "COCCOC", + molecule = +""" +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.08519,0.0735618,-0.000150286,2.07472e-07,-1.07508e-10,-44483,10.4439], Tmin=(10,'K'), Tmax=(635.231,'K')), + NASAPolynomial(coeffs=[2.31805,0.0498087,-2.67009e-05,6.9348e-09,-7.06738e-13,-43808.8,18.3362], Tmin=(635.231,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-369.942,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (361.68,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 4, 'C-H': 10, 'C-C': 1} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 9.82 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 30.67 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 36.95 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 30.67 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 14], rotor symmetry: 3, max scan energy: 9.82 kJ/mol + + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 2.96325442 -0.11316643 -0.00014617 +O 1.71092399 0.51732109 0.00002989 +C 0.64449209 -0.39543599 0.00010228 +C -0.64451233 0.39566066 0.00016940 +O -1.71081578 -0.51726373 0.00008900 +C -2.96328151 0.11294278 -0.00017957 +H 3.09597981 -0.74168676 -0.89068847 +H 3.09630665 -0.74156541 0.89043343 +H 3.72402393 0.66633092 -0.00035031 +H 0.68127235 -1.04265254 -0.88750718 +H 0.68139594 -1.04267326 0.88769072 +H -0.68148177 1.04292878 -0.88739206 +H -0.68150380 1.04280842 0.88781704 +H -3.09620762 0.74127058 -0.89083041 +H -3.72388316 -0.66672927 -0.00023577 +H -3.09651417 0.74145409 0.89029278 +""", +) From ade01d4ad00880ec4a39b6e9f323a668a5fad1eb Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Fri, 10 Dec 2021 13:35:26 -0500 Subject: [PATCH 19/81] add LithiumPrimaryKinetics library also includes solute data --- .../LithiumPrimaryKinetics/dictionary.txt | 921 +++++++ .../LithiumPrimaryKinetics/reactions.py | 2347 +++++++++++++++++ 2 files changed, 3268 insertions(+) create mode 100644 input/kinetics/libraries/LithiumPrimaryKinetics/dictionary.txt create mode 100644 input/kinetics/libraries/LithiumPrimaryKinetics/reactions.py diff --git a/input/kinetics/libraries/LithiumPrimaryKinetics/dictionary.txt b/input/kinetics/libraries/LithiumPrimaryKinetics/dictionary.txt new file mode 100644 index 0000000000..3bca15fb7a --- /dev/null +++ b/input/kinetics/libraries/LithiumPrimaryKinetics/dictionary.txt @@ -0,0 +1,921 @@ +[Li]O[C]1OCCO1 +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 C u1 p0 c0 {1,S} {2,S} {3,S} +7 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +[Li]OC[=O]OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u1 p0 c0 {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +[Li]OCCO[C]=O +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 C u1 p0 c0 {1,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +[Li]O[C](OC)OC +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 C u1 p0 c0 {1,S} {2,S} {3,S} +7 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +[Li]OC(=O)OC +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +[CH3] +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +[Li]OC1OCC1 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +O=CCCO[Li] +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {11,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +[Li]OC=C +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C=O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +[Li]N[CH2] +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +[Li] +multiplicity 2 +1 Li u1 p0 c0 + +N=C +1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +[Li]O[CH]O +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {4,S} +3 C u1 p0 c0 {1,S} {2,S} {5,S} +4 Li u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} + +O=[CH] +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +[Li]O +1 O u0 p2 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +[Li]OC1OCCC1 +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {12,S} +6 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +O=CCCCO[Li] +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {4,S} {14,S} +7 Li u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +[Li]OC(=O)OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u1 p0 c0 {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C=C +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +[Li]OC(=O)O[Li] +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 Li u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} + +N#CCC[CH2] +multiplicity 2 +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u1 p0 c0 {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +[Li]N=C=C +1 N u0 p1 c0 {3,D} {4,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +O=COC[CH2] +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u1 p0 c0 {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +[Li]OC=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} + +O=CCC[O] +multiplicity 2 +1 O u1 p2 c0 {4,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +O=C +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +N=CCN[CH2] +multiplicity 2 +1 N u0 p1 c0 {3,S} {5,S} {8,S} +2 N u0 p1 c0 {4,D} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {9,S} +5 C u1 p0 c0 {1,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +[Li]NC=C +1 N u0 p1 c0 {2,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +[Li]O[CH2] +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +[Li]OC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +COCC +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +[Li]NC +1 N u0 p1 c0 {2,S} {3,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} + +CNC +1 N u0 p1 c0 {2,S} {3,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +[Li]N(C)C +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +[H] +multiplicity 2 +1 H u1 p0 c0 + +CNCC +1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} + +[Li]NCC +1 N u0 p1 c0 {2,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +[Li]N(C)CC +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +[Li]N +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +N +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CO +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CN +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +CCO +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +[Li]OCC +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +CCN +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} + +COC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +[Li][H] +1 Li u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +[Li]F +1 F u0 p3 c0 {2,S} +2 Li u0 p0 c0 {1,S} + +CF +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +[Li]Cl +1 Cl u0 p3 c0 {2,S} +2 Li u0 p0 c0 {1,S} + +CCl +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +[Li]OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u1 p0 c0 {2,S} {7,S} {8,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +O=C=O +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +[Li]OCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +[Li]OCF +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,S} {4,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 Li u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +[Li]OCCl +1 Cl u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,S} {4,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 Li u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +O=S(=O)(C)CC[CH2] +multiplicity 2 +1 S u0 p0 c0 {2,D} {3,D} {4,S} {6,S} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +7 C u1 p0 c0 {5,S} {15,S} {16,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +[Li]OS(=O)(=C)C +1 S u0 p0 c0 {2,S} {3,D} {4,S} {5,D} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {1,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {10,S} {11,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +O=CCC[CH2] +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u1 p0 c0 {3,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CCOC=C +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +CCOC(=O)OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u1 p0 c0 {5,S} {16,S} {17,S} +8 C u0 p0 c0 {1,S} {2,S} {3,D} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +[Li]OC(=O)OCC +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +CCOC(=O)OCC +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +8 C u0 p0 c0 {1,S} {2,S} {3,D} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +[Li]O[Li] +1 O u0 p2 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 Li u0 p0 c0 {1,S} + +[Li]OCO[Li] +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 Li u0 p0 c0 {1,S} +5 Li u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +[Li][O] +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 Li u0 p0 c0 {1,S} + +[Li]OC(=O)[O] +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u1 p2 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 Li u0 p0 c0 {1,S} + +O1CC1 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +[Li]NCCC[CH2] +multiplicity 2 +1 N u0 p1 c0 {3,S} {6,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 C u1 p0 c0 {4,S} {14,S} {15,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +N1CCCC1 +1 N u0 p1 c0 {4,S} {5,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +O=C1OCCO1 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +[Li]OCCCCC[CH2] +multiplicity 2 +1 O u0 p2 c0 {6,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +7 C u1 p0 c0 {5,S} {19,S} {20,S} +8 Li u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +O1CCCCCC1 +1 O u0 p2 c0 {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +[Li]OCCC[CH2] +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 C u1 p0 c0 {3,S} {13,S} {14,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +O1CCCC1 +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +[Li]CC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +[Li]O[CH]OC +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u1 p0 c0 {1,S} {2,S} {9,S} +5 Li u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +[Li]OC1OCCCC1 +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {6,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {4,S} {15,S} +7 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +8 Li u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +O=CCCCCO[Li] +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {7,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +7 C u0 p0 c0 {2,D} {5,S} {17,S} +8 Li u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} diff --git a/input/kinetics/libraries/LithiumPrimaryKinetics/reactions.py b/input/kinetics/libraries/LithiumPrimaryKinetics/reactions.py new file mode 100644 index 0000000000..e87e9eab0b --- /dev/null +++ b/input/kinetics/libraries/LithiumPrimaryKinetics/reactions.py @@ -0,0 +1,2347 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "LithiumPrimaryKinetics" +shortDesc = "" +longDesc = """ + +""" +autoGenerated=False +entry( + index = 0, + label = "[Li]O[C]1OCCO1 <=> [Li]OC[=O]OC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.99833e+12,'s^-1'), n=0.39066, Ea=(59.4863,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.140536907525525,B=1.0466026029403899,E=-0.4141994326786929,L=4.770587031445122,A=0.9093778018261982,comment='')), + longDesc = +""" +TS method summary for TS1 in [Li]O[C]1OCCO1 <=> [Li]OC(=O)C[CH2]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 2.66599400 -1.25279300 -0.21024000 +O 1.87162600 0.40165300 0.02198600 +C 0.66099800 0.17325400 0.00564100 +O 0.17336600 -1.03959300 -0.15189100 +C -1.50340400 -0.88699900 -0.11131600 +C -1.62120800 0.59452300 0.08946800 +O -0.23758600 1.13890400 0.14639900 +H -1.77653100 -1.52152900 0.72327600 +H -1.79803100 -1.27921400 -1.07730400 +H -2.10607800 1.11033700 -0.73832600 +H -2.08512500 0.87165400 1.03518700 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1477.9928602794778 J/mol +""", +) + +entry( + index = 1, + label = "[Li]O[C]1OCCO1 <=> [Li]OCCO[C]=O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.57285e+17,'s^-1'), n=-0.785762, Ea=(69.0722,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.0810004035910854,B=2.1395342731524263,E=1.574243739442836,L=12.72791320115644,A=0.4805246849919219,comment='')), + longDesc = +""" +TS method summary for TS2 in [Li]O[C]1OCCO1 <=> [Li]OCCO[C]=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +O 2.59867100 -0.18728600 -1.35132100 +C 1.56185200 0.17450300 -0.90257500 +O 1.11484400 0.02288600 0.33185500 +C -0.23857200 0.51166800 0.61927300 +C -1.32472800 -0.56246600 0.36870000 +O -2.30958000 -0.11570300 -0.47987400 +Li -3.43222200 0.30055100 -1.54626500 +H -0.43948800 1.37473300 -0.01534500 +H -0.17835100 0.82215200 1.66217400 +H -1.74337700 -0.86314000 1.34516400 +H -0.80689900 -1.45309200 -0.02768100 + +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 38.37 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 11.02 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Could not read energies +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 0.22 kJ/mol (set as a FreeRotor) +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1716.0525411150861 J/mol +""", +) + +entry( + index = 2, + label = "[Li]O[C](OC)OC <=> [Li]OC(=O)OC + [CH3]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.52475e+12,'s^-1'), n=0.485524, Ea=(74.6365,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.3491379528127108,B=1.0160698056746285,E=0.42818292849726036,L=5.830949166037544,A=0.6662179817376498,comment='')), + longDesc = +""" +TS method summary for TS4 in [Li]O[C](OC)OC <=> [Li]OC(=O)OC + [CH3]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 10.13692100 -1.88318400 0.21618100 +O 9.95271500 -3.47597800 -0.82363000 +C 9.43494700 -4.12309200 0.09748900 +O 9.05523800 -5.39251300 -0.02478300 +C 9.27694900 -6.00741100 -1.31448600 +O 9.23224500 -3.57328800 1.26418200 +C 8.49351700 -4.51650300 2.55819400 +H 8.90589100 -7.02407800 -1.20932600 +H 10.33979200 -6.00627900 -1.55471100 +H 8.72542600 -5.47212400 -2.08690700 +H 8.49157700 -3.75633300 3.32703400 +H 9.18504600 -5.33492000 2.70390000 +H 7.52622300 -4.78602300 2.15700800 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Another conformer for TS4 exists which is 2.60 kJ/mol lower.Another conformer for TS4 exists which is 2.60 kJ/mol lower. But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 7], invalidation reason: Two consecutive points are inconsistent by more than 17.59 kJ/molTwo consecutive points are inconsistent by more than 19.39 kJ/molTwo consecutive points are inconsistent by more than 23.48 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 8], rotor symmetry: 2, max scan energy: 2.98 kJ/mol +pivots: [6, 7], dihedral: [3, 6, 7, 11], rotor symmetry: 3, max scan energy: 2.25 kJ/mol +Troubleshot with the following constraints and 2 degrees resolution: +D 1 2 3 4 F +D 2 3 4 5 F +D 2 3 6 7 F +D 3 4 5 8 F +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1650.2595639812773 J/mol +""", +) + +entry( + index = 3, + label = "[Li]OC1OCC1 <=> O=CCCO[Li]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.22949e+12,'s^-1'), n=0.0425752, Ea=(-0.0643594,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6463081864477556,B=1.3642592064572354,E=2.83101426768693,L=6.499926586799369,A=1.3639449338060428,comment='')), + longDesc = +""" +TS method summary for TS7 in [Li]OC1OCC1 <=> O=CCCO[Li]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -1.13093225 -1.47782476 -0.52938465 +O -1.71415457 0.21718059 -0.13786126 +C -0.60832813 0.42268843 0.42486000 +O 0.44495341 -1.09247544 0.19796183 +C 1.46777571 -0.14965544 -0.03324304 +C 0.58784040 1.07473776 -0.26303306 +H -0.57618074 0.46549170 1.52547654 +H 2.11736192 -0.42023494 -0.87312379 +H 2.10541851 -0.03741197 0.85335523 +H 0.35290002 1.23671989 -1.31600879 +H 0.90847788 2.01537435 0.18857794 + +1D rotors: +* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molTwo consecutive points are inconsistent by more than 0.39 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 3], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 383.9871972817142 J/mol +""", +) + +entry( + index = 4, + label = "O=CCCO[Li] <=> [Li]OC=C + C=O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.46545e+14,'s^-1'), n=0.20628, Ea=(62.2385,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.7509029646949823,B=2.006218503247397,E=1.143393868363932,L=8.571412669855551,A=0.5404851704510933,comment='')), + longDesc = +""" +TS method summary for TS10 in O=CCCO[Li] <=> [Li]OC=C + C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.67050684 -1.60390085 -0.36093039 +O -0.92604375 -1.15828311 -0.03727727 +C -1.60083705 -0.10816047 0.33621254 +O 2.05006768 -0.34074837 0.03435938 +C 1.84701267 0.85995531 0.09314486 +C -1.65781511 1.09798726 -0.28717014 +H -2.17928322 -0.21866717 1.26598488 +H 0.96975439 1.32395018 -0.38007248 +H 2.53532757 1.50855856 0.65878630 +H -1.19345872 1.25604363 -1.25688972 +H -2.27676986 1.89077262 0.11390132 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molTwo consecutive points are inconsistent by more than 6.68 kJ/mol +* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 10], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1179.836010787957 J/mol +""", +) + +entry( + index = 5, + label = "[Li]N[CH2] <=> [Li] + N=C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.3493e+15,'s^-1'), n=-0.259789, Ea=(57.8699,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.65419313965326,B=1.2542197583042969,E=-0.21990942778263972,L=-9.14111680402368,A=3.645314481406821,comment='')), + longDesc = +""" +TS method summary for TS5 in [Li]N[CH2] <=> [Li] + N=C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 6.05139304 -0.13209844 0.04731853 +N -0.59090151 0.44974234 -0.13918199 +C -1.50102245 -0.40751439 0.06649375 +H -0.84130096 1.35681132 0.26234830 +H -2.43737623 -0.21216607 0.60231309 +H -1.36253440 -1.42264825 -0.30947313 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 9225.750515830967 J/mol +""", +) + +entry( + index = 6, + label = "[Li]O[CH]O <=> O=[CH] + [Li]O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.59528e+12,'s^-1'), n=0.518458, Ea=(46.6821,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.7137053723954238,B=2.3116450623393274,E=-0.028001584137479975,L=6.399784910596449,A=1.0368467911904864,comment='')), + longDesc = +""" +TS method summary for TS3 in [Li]O[CH]O <=> O=[CH] + [Li]O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.87424500 0.73974100 0.09129300 +O 1.75669700 -0.86642000 0.56373200 +C 2.58297500 -1.53104300 1.11098800 +O 4.34504900 0.32811600 0.72907500 +H 3.18306800 -1.22575300 1.99446700 +H 5.29067900 0.34100400 0.85554700 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1999.2439277651972 J/mol +""", +) + +entry( + index = 7, + label = "[Li]OC1OCCC1 <=> O=CCCCO[Li]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.92231e+16,'s^-1'), n=-0.357468, Ea=(90.256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.8258378208381454,B=2.5221250810295626,E=1.614714374506913,L=12.761980701907916,A=0.608203513102231,comment='')), + longDesc = +""" +TS method summary for TS5 in [Li]OC1OCCC1 <=> O=CCCCO[Li]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.22951500 -8.28055600 1.65539800 +O 0.68519100 -2.60872700 -1.25971800 +C 1.79766000 -3.06680400 -1.37724100 +O 3.01142700 -7.05534000 0.98825700 +C 3.68295800 -5.99093900 0.43042200 +C 2.84010400 -5.23936600 -0.64613300 +C 2.57331200 -3.76228300 -0.29332800 +H 2.31835000 -3.00937400 -2.36068900 +H 4.62637300 -6.32192200 -0.04005100 +H 3.97620800 -5.26015300 1.20678500 +H 1.88728800 -5.76856000 -0.73282900 +H 3.32837000 -5.29792800 -1.62623300 +H 3.53476000 -3.24110100 -0.18547300 +H 2.02723700 -3.67881900 0.64973300 + +1D rotors: +pivots: [3, 7], dihedral: [2, 3, 7, 6], rotor symmetry: 1, max scan energy: 7.20 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 6], invalidation reason: Could not read energies +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +pivots: [6, 7], dihedral: [5, 6, 7, 3], rotor symmetry: 1, max scan energy: 25.95 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1791.841785505636 J/mol +""", +) + +entry( + index = 8, + label = "[Li]OC(=O)OC[CH2] + [Li] <=> C=C + [Li]OC(=O)O[Li]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.23949e+06,'cm^3/(mol*s)'), n=2.34337, Ea=(16.2698,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-1.3791416734787092,B=0.9825775784337702,E=1.344561385839825,L=1.6867692078977448,A=2.9918711355986547,comment='')), + longDesc = +""" +TS method summary for TS1 in [Li]OC(=O)OC[CH2] + [Li] <=> C=C + [Li]OC(=O)O[Li]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 1.87425800 -2.04299200 -3.07332600 +Li 1.24014100 -0.15538500 -1.27249500 +O 2.82154600 0.46235800 -0.47530800 +C 3.50085500 -0.32785200 -1.18110600 +O 2.93902200 -1.11785300 -2.03089600 +O 4.79372500 -0.30481500 -1.00802000 +C 5.85165800 -1.68424300 -2.25495500 +C 7.14070000 -1.45297600 -1.87549700 +H 7.58629300 -1.98304400 -1.04193200 +H 7.73833200 -0.68372700 -2.35031200 +H 5.44554600 -1.22113500 -3.14361200 +H 5.29429900 -2.51368000 -1.84205000 + +1D rotors: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 1], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molTwo consecutive points are inconsistent by more than 1.98 kJ/mol +* Invalidated! pivots: [7, 8], dihedral: [11, 7, 8, 9], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 8067.650715137258 J/mol +""", +) + +entry( + index = 9, + label = "N#CCC[CH2] + [Li] <=> C=C + [Li]N=C=C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(162517,'cm^3/(mol*s)'), n=2.55635, Ea=(59.4607,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS4 in N#CCC[CH2] + [Li] <=> C=C + [Li]N=C=C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 2.20866700 -3.26362100 0.69535500 +N 2.76324600 -1.36738800 0.52284100 +C 3.08763300 -0.25769800 0.42194700 +C 3.55202200 1.05372200 0.27042400 +C 5.61636500 0.76198000 -0.55956300 +C 6.13960300 2.01125800 -0.73612200 +H 5.99188800 2.56160300 -1.65835400 +H 6.67588100 2.51773700 0.05829500 +H 3.80464300 1.58961900 1.17622700 +H 3.12229100 1.63338000 -0.53630400 +H 5.22760700 0.20947200 -1.40717800 +H 5.90695700 0.16590300 0.29781600 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 10, + label = "O=COC[CH2] + [Li] <=> C=C + [Li]OC=O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(419384,'cm^3/(mol*s)'), n=2.21898, Ea=(48.2832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.0247091484586592,B=2.5777645372278832,E=0.3431344611927818,L=9.346538089381045,A=0.8860009592023523,comment='')), + longDesc = +""" +TS method summary for TS5 in O=COC[CH2] + [Li] <=> C=C + [Li]OC=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 1.47146600 0.74106900 0.34679500 +O 1.74203700 -0.90158000 -0.33076200 +C 3.01837200 -0.90979200 0.01521300 +O 3.16343900 0.14671400 0.94399000 +C 5.05439400 1.01094500 0.89916500 +C 5.82789100 0.09990700 1.55097100 +H 6.29799000 -0.71908900 1.01934900 +H 5.93637200 0.12012200 2.62899600 +H 3.47455200 -1.85913300 0.33255600 +H 5.03391400 1.04006800 -0.18277800 +H 4.67644000 1.88053200 1.42227500 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [5, 6], dihedral: [10, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2119.3556871894884 J/mol +""", +) + +entry( + index = 11, + label = "O=CCC[O] + [Li] <=> O=C + [Li]OC=C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.74272e+07,'cm^3/(mol*s)'), n=2.05933, Ea=(-27.3358,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.2490249849978214,B=2.6960753668589854,E=2.1706425235190108,L=14.985510873166351,A=0.7334126588566799,comment='')), + longDesc = +""" +TS method summary for TS6 in O=CCC[O] + [Li] <=> O=C + [Li]OC=C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.12483600 1.05743400 -1.25410700 +O 1.46505300 0.73245600 -1.16275100 +C 2.74034000 0.37502600 -1.09913800 +C 3.04331700 -0.78995100 -0.24359400 +C 5.23224300 -1.20192000 -0.57446500 +O 5.53528300 -2.13497400 0.16495700 +H 3.49482900 1.15012100 -1.25222600 +H 3.09995100 -0.67302800 0.84369900 +H 2.69585800 -1.77304600 -0.55668300 +H 5.44674400 -0.15439900 -0.29353200 +H 4.98321600 -1.36209900 -1.63871500 + +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 0.15 kJ/mol (set as a FreeRotor) +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 8], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1868.0308622468697 J/mol +""", +) + +entry( + index = 12, + label = "N=CCN[CH2] + [Li] <=> N=C + [Li]NC=C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.45437e+09,'cm^3/(mol*s)'), n=0.869935, Ea=(-36.817,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS9 in N=CCN[CH2] + [Li] <=> N=C + [Li]NC=C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 1.43792400 2.18346800 3.13495900 +N 1.34945800 2.03367400 1.29552300 +C 1.99493600 1.25306300 0.41510400 +C 2.96296800 0.23412800 0.92093300 +N 4.27184500 0.83660900 1.22913800 +C 5.23741200 0.10972200 1.89794800 +H 5.27720600 -0.95423700 1.69896300 +H 6.15316900 0.62651600 2.15482900 +H 0.80698400 2.74089000 0.80369300 +H 1.97804700 1.46965400 -0.65057600 +H 3.11843300 -0.55503700 0.17739200 +H 2.55868300 -0.25464600 1.82436900 +H 4.22048000 1.82091600 1.45401500 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Could not read energies +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 13, + label = "[Li]O[CH2] <=> [Li] + C=O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.12946e+16,'s^-1'), n=-0.125312, Ea=(91.4067,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.4735938637413528,B=2.67486764340657,E=-5.09678040094995,L=-4.876934525239067,A=3.9944267641274602,comment='')), + longDesc = +""" +TS method summary for TS2 in [Li]O[CH2] <=> [Li] + C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 5.94953985 -0.41297703 -0.17000001 +O -1.44709358 -0.51595384 -0.58748736 +C -0.51807902 -0.11636709 0.05072105 +H -0.34294039 0.96399341 0.21662004 +H 0.21655881 -0.80519630 0.51008017 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 9134.820807836515 J/mol +""", +) + +entry( + index = 14, + label = "[Li]OC + C[CH2] <=> [Li] + COCC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00266112,'cm^3/(mol*s)'), n=4.54216, Ea=(65.2952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS2 in [Li]OC + C[CH2] <=> [Li] + COCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.95543900 -2.06606100 0.49168200 +C -1.75006400 0.40919300 0.35197900 +C -0.92556700 -0.39675200 -0.59963000 +O 0.88790900 -0.39946500 0.11588300 +C 1.47810800 0.86505900 -0.03509700 +H -1.29395600 1.37884800 0.56898500 +H -1.90037200 -0.11068200 1.30024000 +H -2.74501400 0.61653300 -0.07202800 +H -1.15395000 -1.45760200 -0.67306700 +H -0.66073800 0.05265400 -1.54957700 +H 1.04427800 1.60592100 0.65130900 +H 1.36341600 1.24189300 -1.06273700 +H 2.55152500 0.80698400 0.17628500 + +1D rotors: +pivots: [2, 3], dihedral: [6, 2, 3, 9], rotor symmetry: 3, max scan energy: 4.07 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 11], invalidation reason: Two consecutive points are inconsistent by more than 0.60 kJ/molTwo consecutive points are inconsistent by more than 0.75 kJ/molTwo consecutive points are inconsistent by more than 0.80 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp +""", +) + +entry( + index = 15, + label = "[Li]NC + [CH3] <=> [Li] + CNC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(514.959,'cm^3/(mol*s)'), n=2.75171, Ea=(19.1236,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=5.9720845035693655,B=-11.11835148496454,E=1.2672065293713617,L=34.51723438776737,A=-10.461680798130194,comment='')), + longDesc = +""" +TS method summary for TS4 in [Li]NC + [CH3] <=> [Li] + CNC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.55807100 1.25431300 2.17607900 +C 0.45911900 -0.67732400 0.78010500 +N 2.03979300 0.43783800 1.54272500 +C 2.89461700 0.71861100 0.39194100 +H 1.12159700 -1.42531300 0.36122300 +H -0.04238100 -0.07878800 0.02372200 +H -0.21042200 -1.07927100 1.53776200 +H 2.46067500 -0.31310800 2.08791500 +H 3.84954800 1.15732300 0.70479900 +H 2.40476300 1.44613800 -0.26337200 +H 3.12222700 -0.17403500 -0.20975200 + +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 9], rotor symmetry: 3, max scan energy: 8.43 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 8.029132914089132e-10 J/mol +""", +) + +entry( + index = 16, + label = "[Li]N(C)C + [H] <=> [Li] + CNC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.98085e+08,'cm^3/(mol*s)'), n=1.22191, Ea=(-78.8037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.996332219215656,B=1.029302623121347,E=1.007550487792502,L=7.3685642232941575,A=0.4814345945968402,comment='')), + longDesc = +""" +TS method summary for TS5 in [Li]N(C)C + [H] <=> [Li] + CNC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li -0.01255156 -2.15540609 0.17281461 +C -1.18904595 0.48655227 -0.00173058 +N -0.00119847 -0.32330655 0.13512720 +C 1.19572522 0.47240045 -0.00552380 +H -1.29496161 1.17270913 0.84939970 +H -2.08251863 -0.14341129 -0.03173585 +H -1.18193779 1.09526007 -0.91713761 +H -0.00888523 -1.23541538 -1.24714949 +H 2.08165534 -0.16803921 -0.03714132 +H 1.31181522 1.15820060 0.84456073 +H 1.19338693 1.08020408 -0.92156070 + +1D rotors: +* Invalidated! pivots: [1, 3], dihedral: [6, 1, 3, 2], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [2, 3], dihedral: [9, 2, 3, 1], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1057.5062115419946 J/mol +""", +) + +entry( + index = 17, + label = "[Li]NC + C[CH2] <=> [Li] + CNCC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(57.4636,'cm^3/(mol*s)'), n=2.93295, Ea=(29.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.9175438008860265,B=1.1395826064596657,E=0.4944811262263229,L=5.415263196320309,A=0.6943364764189893,comment='')), + longDesc = +""" +TS method summary for TS6 in [Li]NC + C[CH2] <=> [Li] + CNCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.86285000 -3.43375100 2.79902300 +C 0.98777800 -2.65086100 -0.09382000 +N 0.71786100 -3.57279300 1.00412300 +C 2.58209000 -4.54615500 1.38240100 +C 2.51791600 -5.74331000 0.47224200 +H 1.57842000 -1.80331500 0.26902300 +H 0.06101000 -2.23833800 -0.51244300 +H 1.54339700 -3.11115800 -0.92583100 +H 0.23428600 -4.38822600 0.63186500 +H 2.73940400 -4.78839100 2.43474500 +H 3.21675900 -3.72761600 1.05622300 +H 2.23662900 -5.46469700 -0.54831800 +H 1.79544000 -6.48501400 0.82582800 +H 3.48948500 -6.25526200 0.40261200 + +1D rotors: +pivots: [2, 3], dihedral: [6, 2, 3, 1], rotor symmetry: 3, max scan energy: 7.27 kJ/mol +pivots: [4, 5], dihedral: [10, 4, 5, 12], rotor symmetry: 1, max scan energy: 4.84 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1827.7398650288437 J/mol +""", +) + +entry( + index = 18, + label = "[Li]NCC + [CH3] <=> [Li] + CNCC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(563.399,'cm^3/(mol*s)'), n=2.71918, Ea=(25.4344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.877486735996646,B=0.6916407047808263,E=0.748415650862252,L=5.385263016210897,A=0.5210754074032086,comment='')), + longDesc = +""" +TS method summary for TS7 in [Li]NCC + [CH3] <=> [Li] + CNCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.05606100 -3.45546000 2.01224800 +C 1.02585900 -2.12623900 0.34507400 +N 1.00888800 -4.16659200 0.73566500 +C 2.41249300 -4.57313800 0.74711200 +C 2.59339300 -6.09431100 0.80785700 +H 1.60805900 -1.64413200 1.12608300 +H 0.03900700 -1.69160400 0.19949800 +H 1.57322900 -2.25185000 -0.58111600 +H 0.59390100 -4.45373900 -0.15068400 +H 2.88943300 -4.12236900 1.62589400 +H 2.95316600 -4.18843300 -0.13225800 +H 2.14825000 -6.57778000 -0.06703100 +H 2.11573400 -6.50891300 1.69885700 +H 3.65797100 -6.35433100 0.83047600 + +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 1, max scan energy: 23.37 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 12], rotor symmetry: 3, max scan energy: 13.57 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1425.8896370647562 J/mol +""", +) + +entry( + index = 19, + label = "[Li]N(C)CC + [H] <=> [Li] + CNCC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.33693e+09,'cm^3/(mol*s)'), n=1.12822, Ea=(-71.4349,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.1131935806214712,B=1.1556454917670655,E=1.2169728270193971,L=7.839572648134702,A=0.31656236651087616,comment='')), + longDesc = +""" +TS method summary for TS8 in [Li]N(C)CC + [H] <=> [Li] + CNCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.33837900 -4.64647900 1.22723600 +C 1.24491900 -2.34667300 0.49201700 +N 1.21107200 -3.75746400 0.84374800 +C 2.49783000 -4.39820300 0.61837300 +C 2.47997100 -5.87080600 1.02075500 +H 1.87369600 -1.78539800 1.19871100 +H 0.23758500 -1.91968100 0.53084900 +H 1.64161700 -2.16740400 -0.51925300 +H 0.20877800 -4.39361800 -0.34456500 +H 3.26953700 -3.86937200 1.20156400 +H 2.80323700 -4.30928200 -0.43751400 +H 1.74538600 -6.42456000 0.42730500 +H 2.23250200 -5.98351400 2.08218500 +H 3.45557400 -6.33643600 0.85626200 + +1D rotors: +* Invalidated! pivots: [1, 3], dihedral: [7, 1, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molCould not read energies +pivots: [2, 4], dihedral: [10, 2, 4, 3], rotor symmetry: 1, max scan energy: 26.26 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [1, 3, 4, 2], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molCould not read energies +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1071.2824706634553 J/mol +""", +) + +entry( + index = 20, + label = "[Li]O + [H] <=> [Li] + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.03649e+11,'cm^3/(mol*s)'), n=0.812216, Ea=(-21.6525,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6576610150461983,B=2.4435784684265482,E=0.404796645816695,L=7.698368077501874,A=0.9750486732350473,comment='')), + longDesc = +""" +TS method summary for TS9 in [Li]O + [H] <=> [Li] + O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 1.28826489 0.18010119 0.00207350 +O -0.36733064 0.11184220 0.00745957 +H 0.39396705 -1.32898954 -0.00633395 +H -1.27901258 -0.17912694 0.00905353 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2114.547977695349 J/mol +""", +) + +entry( + index = 21, + label = "[Li]N + [H] <=> [Li] + N", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.12322e+09,'cm^3/(mol*s)'), n=1.12657, Ea=(-57.4909,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9471505265788214,B=1.7274624400621788,E=0.6115119617819315,L=6.871072605917964,A=0.6704069036466952,comment='')), + longDesc = +""" +TS method summary for TS10 in [Li]N + [H] <=> [Li] + N: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 1.91584700 2.00773900 -1.02886800 +N 1.72410800 0.79367700 0.30433400 +H 3.35327200 1.38343900 -0.34462600 +H 1.91932800 0.99397300 1.28417000 +H 1.91839100 -0.20073000 0.19609500 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1435.1628987975923 J/mol +""", +) + +entry( + index = 22, + label = "[Li]OC + [H] <=> [Li] + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.47113e+11,'cm^3/(mol*s)'), n=0.774968, Ea=(-24.6724,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.4067121409688057,B=1.4628968939845368,E=0.9656443938025181,L=7.661570379273675,A=0.443175955652443,comment='')), + longDesc = +""" +TS method summary for TS11 in [Li]OC + [H] <=> [Li] + CO: +Methods that successfully generated a TS guess: +user guess 0,user guess 0, +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 2.05286763 0.11494012 -0.00863872 +O 0.38320517 0.12959365 -0.00264163 +C -1.00062168 -0.00723588 -0.00489942 +H 0.96172040 -1.23025812 0.00873654 +H -1.46633645 0.98431418 -0.00871499 +H -1.35936775 -0.54162168 0.88336582 +H -1.35623697 -0.54719021 -0.89107706 + +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 5], rotor symmetry: 1, max scan energy: 0.65 kJ/mol (set as a FreeRotor) +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1321.823066484516 J/mol +""", +) + +entry( + index = 23, + label = "[Li]O + [CH3] <=> [Li] + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.07712e+06,'cm^3/(mol*s)'), n=2.28023, Ea=(85.5904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.4173362998736376,B=2.357499252462657,E=0.5167298959343533,L=7.9017680525604375,A=1.0064038665607862,comment='')), + longDesc = +""" +TS method summary for TS12 in [Li]O + [CH3] <=> [Li] + CO: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li -0.28748200 -0.18010600 1.00319500 +O 0.86993900 0.39784300 -0.11608000 +C 2.59811800 -0.51057100 -0.06290500 +H 0.96229700 1.06152900 -0.80658800 +H 3.25030100 0.31559600 0.18187100 +H 2.64875300 -0.90201200 -1.06889700 +H 2.43978600 -1.23892300 0.72228500 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2046.4105178239631 J/mol +""", +) + +entry( + index = 24, + label = "[Li]NC + [H] <=> [Li] + CN", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.62458e+07,'cm^3/(mol*s)'), n=1.49444, Ea=(-71.5589,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-5.4761368991675985,B=-6.829449919467144,E=14.43663245128814,L=28.957970295010895,A=0.4259943743771139,comment='')), + longDesc = +""" +TS method summary for TS13 in [Li]NC + [H] <=> [Li] + CN: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.97896700 2.55914500 -0.24504500 +N 1.69265600 1.43053300 0.36161000 +C 1.63546400 -0.02844300 0.34543400 +H 3.12243000 1.84764100 1.28691400 +H 1.03626400 1.77345000 1.06081000 +H 2.44491900 -0.42885900 -0.27310200 +H 0.69075100 -0.38108300 -0.09139200 +H 1.72952400 -0.48126300 1.34115700 + +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [5, 1, 2, 8], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 4708.787281816518 J/mol +""", +) + +entry( + index = 25, + label = "[Li]O + C[CH2] <=> [Li] + CCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(26.5507,'cm^3/(mol*s)'), n=3.72095, Ea=(84.1068,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9913576154323054,B=3.1755887609180435,E=-0.2623364392566645,L=7.244831699370673,A=0.5572363451823703,comment='')), + longDesc = +""" +TS method summary for TS15 in [Li]O + C[CH2] <=> [Li] + CCO: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -2.57304700 0.27516400 -0.65750400 +C 1.54543100 -0.31294900 -0.20991200 +C 0.50691500 0.68250500 0.19066600 +O -1.20609000 -0.34489700 0.18644900 +H 1.31703400 -0.75838900 -1.18091300 +H 2.53974800 0.15487200 -0.28938100 +H 1.63329600 -1.12303200 0.51949300 +H 0.22894600 1.43785900 -0.53575000 +H 0.48492400 1.02184600 1.21876200 +H -1.09958300 -1.00876300 0.87538500 + +1D rotors: +pivots: [2, 3], dihedral: [5, 2, 3, 8], rotor symmetry: 3, max scan energy: 5.59 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1614.986893512281 J/mol +""", +) + +entry( + index = 26, + label = "[Li]OCC + [H] <=> [Li] + CCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.77483e+09,'cm^3/(mol*s)'), n=1.18598, Ea=(-23.16,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-8.623486006056842,B=14.917486429580572,E=-5.719694357458241,L=40.120001635540106,A=-6.502228345652631,comment='')), + longDesc = +""" +TS method summary for TS16 in [Li]OCC + [H] <=> [Li] + CCO: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.49143616 0.55729277 -0.12525674 +C -1.41113872 0.44040349 -0.02571704 +C -0.33003762 -0.62547457 0.03698411 +O 0.94967788 -0.09370527 -0.11768223 +H -1.37208971 0.96882848 -0.98064514 +H -2.40427692 -0.00332329 0.08351568 +H -1.26743662 1.17043881 0.77319839 +H -0.49296294 -1.36694873 -0.75554854 +H -0.39930548 -1.16567232 0.99075815 +H 1.34235779 0.48281906 1.16520496 + +1D rotors: +pivots: [2, 3], dihedral: [5, 2, 3, 4], rotor symmetry: 3, max scan energy: 13.87 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 1], rotor symmetry: 1, max scan energy: 0.52 kJ/mol (set as a FreeRotor) +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1.736364652060729e-05 J/mol +""", +) + +entry( + index = 27, + label = "[Li]N + C[CH2] <=> [Li] + CCN", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.337329,'cm^3/(mol*s)'), n=3.54967, Ea=(34.4127,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6195332200790409,B=2.120893670736446,E=10.142480436000628,L=-0.8781474558081529,A=3.410407959634951,comment='')), + longDesc = +""" +TS method summary for TS17 in [Li]N + C[CH2] <=> [Li] + CCN: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 2.24111023 0.88861561 0.00000000 +C -1.53683978 -0.23464256 0.00000000 +C -0.36949484 0.70943914 0.00000000 +N 1.25313058 -0.61428298 0.00000000 +H -1.53341411 -0.88051875 -0.88086808 +H -2.49375547 0.30282603 0.00000000 +H -1.53341411 -0.88051875 0.88086808 +H -0.26776509 1.30799358 -0.90233509 +H -0.26776509 1.30799358 0.90233509 +H 1.01858967 -1.18352112 -0.80784057 +H 1.01858967 -1.18352112 0.80784057 + +1D rotors: +pivots: [2, 3], dihedral: [5, 2, 3, 8], rotor symmetry: 3, max scan energy: 4.88 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2191.6345368658176 J/mol +""", +) + +entry( + index = 28, + label = "[Li]OC + [CH3] <=> [Li] + COC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3026.56,'cm^3/(mol*s)'), n=2.80221, Ea=(80.834,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.223920620501668,B=0.8264175269682525,E=0.40415741933873844,L=5.605210034978575,A=0.4397271958947774,comment='')), + longDesc = +""" +TS method summary for TS1 in [Li]OC + [CH3] <=> [Li] + COC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 6.51706400 -1.13632600 -3.21539400 +C 4.02423400 -1.41606000 -2.34418400 +O 5.56418700 -0.34050500 -2.05108800 +C 5.26882800 0.60085300 -1.05050100 +H 3.90830800 -1.82877700 -1.35110600 +H 4.26586000 -2.13817000 -3.11854700 +H 3.32573800 -0.64407500 -2.63764800 +H 4.99996100 0.11042200 -0.10400400 +H 4.43692100 1.25540800 -1.34741500 +H 6.14543300 1.23014000 -0.86797000 + +1D rotors: +* Invalidated! pivots: [3, 4], dihedral: [1, 3, 4, 8], invalidation reason: Two consecutive points are inconsistent by more than 1.40 kJ/molTwo consecutive points are inconsistent by more than 1.52 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1526.5386694571223 J/mol +""", +) + +entry( + index = 29, + label = "[Li]OCC + [CH3] <=> [Li] + COCC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.09569,'cm^3/(mol*s)'), n=3.2546, Ea=(82.2788,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.091886494292463,B=0.5254418313743373,E=1.2963729646265112,L=5.721969023897385,A=0.6575614317431779,comment='')), + longDesc = +""" +TS method summary for TS3 in [Li]OCC + [CH3] <=> [Li] + COCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li -2.74010800 -4.87944000 -2.74685100 +C -2.29023200 -1.71339600 -1.09005000 +C -3.11923600 -1.87939400 -2.35977600 +O -3.12657200 -3.21901700 -2.79202100 +C -4.17095700 -3.35427200 -4.36839000 +H -1.25332700 -2.01355600 -1.26099300 +H -2.69616100 -2.32265000 -0.27855700 +H -2.29596500 -0.66546600 -0.76876900 +H -4.14967400 -1.54173400 -2.17015500 +H -2.70920200 -1.23314600 -3.15098300 +H -3.61682000 -2.67724300 -5.00431900 +H -5.11687000 -2.99859300 -3.98292400 +H -4.16500100 -4.39266700 -4.68634200 + +1D rotors: +pivots: [2, 3], dihedral: [6, 2, 3, 4], rotor symmetry: 3, max scan energy: 15.23 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 1], invalidation reason: Two consecutive points are inconsistent by more than 6.75 kJ/molTwo consecutive points are inconsistent by more than 6.75 kJ/molTwo consecutive points are inconsistent by more than 6.64 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1616.2708289398845 J/mol +""", +) + +entry( + index = 30, + label = "[Li]N + [CH3] <=> [Li] + CN", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5347.09,'cm^3/(mol*s)'), n=2.59727, Ea=(34.8806,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.8306578175990244,B=1.956506108230911,E=0.011774617070094268,L=6.100850860272114,A=1.0441801517777485,comment='')), + longDesc = +""" +TS method summary for TS14 in [Li]N + [CH3] <=> [Li] + CN: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 2.40811800 2.01328500 -0.85438200 +N 2.11561000 1.83611700 0.90968800 +C 1.73450000 -0.09747600 0.20605700 +H 2.80524200 1.62458700 1.63010700 +H 1.24512600 2.01206100 1.41033200 +H 2.64014000 -0.51618000 -0.22479700 +H 0.88533500 -0.08035300 -0.47199800 +H 1.49690500 -0.50092000 1.18138200 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 3733.7594052313543 J/mol +""", +) + +entry( + index = 31, + label = "[Li]NCC + [H] <=> [Li] + CCN", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.89074e+07,'cm^3/(mol*s)'), n=1.63253, Ea=(-67.2986,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9852422925798727,B=1.2991389460904967,E=1.413033851489418,L=7.445245509701895,A=0.5371087291175491,comment='')), + longDesc = +""" +TS method summary for TS18 in [Li]NCC + [H] <=> [Li] + CCN: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 4.96386900 0.59677000 -2.24670800 +C 1.28798200 -0.93517900 -1.41482700 +C 2.04070800 0.34605900 -1.78351100 +N 3.41953300 0.41063200 -1.30736000 +H 1.79730100 -1.80886900 -1.82862700 +H 0.26120100 -0.91416400 -1.79495900 +H 1.23888400 -1.05694700 -0.32722800 +H 2.04864400 0.45971700 -2.87498700 +H 1.48295900 1.21378300 -1.39663000 +H 4.25148700 -0.92956300 -2.05992500 +H 3.45414500 0.04969200 -0.35434500 + +1D rotors: +pivots: [1, 2], dihedral: [6, 1, 2, 3], rotor symmetry: 3, max scan energy: 14.10 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 11], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1260.011897897355 J/mol +""", +) + +entry( + index = 32, + label = "[CH3] + [Li][H] <=> [Li] + C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(79732.1,'cm^3/(mol*s)'), n=2.61156, Ea=(12.1363,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.39470212956669,B=1.6022203760198037,E=1.4946262264125265,L=10.49010693814182,A=0.4943151788298517,comment='')), + longDesc = +""" +TS method summary for TS1 in [CH3] + [Li][H] <=> [Li] + C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 3, TS optical isomers: 1 + +Optimized TS geometry: +Li 2.70871273 -0.01490895 0.00158396 +C -0.96949251 0.00074660 0.00030355 +H 1.04579798 -0.00431498 -0.00287904 +H -1.12331191 -0.67940335 -0.82540465 +H -1.11719084 1.05691017 -0.17519024 +H -1.11679945 -0.37438412 1.00313346 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1724.5822620152626 J/mol +""", +) + +entry( + index = 33, + label = "[CH3] + [Li]F <=> [Li] + CF", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.14134e+06,'cm^3/(mol*s)'), n=2.18948, Ea=(140.779,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8681935378213759,B=2.373498032935028,E=0.32859248603303737,L=5.004153890392606,A=0.8849787213003473,comment='')), + longDesc = +""" +TS method summary for TS2 in [CH3] + [Li]F <=> [Li] + CF: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 4.49673700 -1.13011800 1.39763100 +C 1.75580400 0.00037500 0.06602800 +F 3.42440700 -0.39159000 0.25679400 +H 1.58109900 0.66479500 0.90113000 +H 1.28598600 -0.97216800 0.11894400 +H 1.79999200 0.45924600 -0.91097200 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2138.0682833668507 J/mol +""", +) + +entry( + index = 34, + label = "[CH3] + [Li]Cl <=> [Li] + CCl", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.57736e+07,'cm^3/(mol*s)'), n=1.91726, Ea=(119.96,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.40096476096442,B=0.7611537028291462,E=0.36695032193123533,L=5.182274882516309,A=0.578711830957878,comment='')), + longDesc = +""" +TS method summary for TS3 in [CH3] + [Li]Cl <=> [Li] + CCl: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 3.00547500 -0.87557900 -3.79036700 +C 1.88221400 0.13984100 -0.18786500 +Cl 3.00971200 0.32165900 -1.76333600 +H 2.24700300 0.89978200 0.49361100 +H 2.03861700 -0.86850900 0.17807800 +H 0.86741800 0.32211300 -0.52269700 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1761.0833142781657 J/mol +""", +) + +entry( + index = 35, + label = "[Li]O + C=C <=> [Li] + OC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(51497.3,'cm^3/(mol*s)'), n=2.83384, Ea=(366.661,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8538812901233412,B=2.675568430768142,E=-6.952996746174581,L=1.5707766756804364,A=-0.4046889575036062,comment='')), + longDesc = +""" +TS method summary for TS4 in [Li]O + C=C <=> [Li] + OC[CH2]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 3.82071700 -0.24488300 -0.36482000 +C 0.89720500 -0.22058300 0.10504000 +H 1.30306300 -0.02886500 1.09171200 +C 0.83572500 0.78589300 -0.86569600 +O 2.70145500 0.49151200 -1.61715700 +H 0.59739300 -1.23813900 -0.11593200 +H 0.29359500 0.61937600 -1.78758900 +H 1.02332200 1.81627900 -0.60053600 +H 2.45117000 0.02306900 -2.42348300 + +1D rotors: +pivots: [2, 4], dihedral: [3, 2, 4, 7], rotor symmetry: 2, max scan energy: 17.83 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 4980.414430298042 J/mol +""", +) + +entry( + index = 36, + label = "[Li]OC(=O)OC[CH2] <=> [Li]OC[CH2] + O=C=O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.8039e+12,'s^-1'), n=0.472198, Ea=(80.6393,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.697605152955986,B=2.4862812293190593,E=-4.1974148204255775,L=2.872587466227873,A=0.9296666032597313,comment='')), + longDesc = +""" +TS method summary for TS5 in [Li]OC(=O)OC[CH2] <=> [Li]OC[CH2] + O=C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.96701700 -1.13824900 -0.15895200 +O -2.46633000 -0.36661300 0.95261900 +C -2.69790600 0.67181500 1.43609500 +O -2.94565100 1.68669600 1.92040500 +O 0.40069800 -0.49898400 -0.72233300 +C 1.57073700 0.05670900 -1.18237000 +C 2.36317900 0.78094900 -0.14406400 +H 3.22407400 1.38251500 -0.42071200 +H 1.38606500 0.76055700 -2.02340400 +H 2.23211500 -0.72124600 -1.63365600 +H 2.17387800 0.59315200 0.90679500 + +1D rotors: +* Invalidated! pivots: [5, 6], dihedral: [1, 5, 6, 7], invalidation reason: Could not read energies +pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 6, max scan energy: 2.96 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2756.9521557186627 J/mol +""", +) + +entry( + index = 37, + label = "[Li]OC(=O)OC <=> [Li]OC + O=C=O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.20441e+16,'s^-1'), n=0.126298, Ea=(88.7875,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS6 in [Li]OC(=O)OC <=> [Li]OC + O=C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 5.04185400 -0.21852400 -0.03835700 +O 3.25247800 -1.11583300 -0.33860900 +C 2.36548400 -0.96686600 -1.08434100 +O 1.48076300 -0.83623400 -1.81011400 +O 5.78339200 1.00550600 -0.77059600 +C 6.45425100 2.04955800 -1.36939800 +H 6.65054600 1.86707100 -2.44274400 +H 7.43841500 2.24421200 -0.90374600 +H 5.89254200 3.00108300 -1.31473500 + +1D rotors: +pivots: [5, 6], dihedral: [1, 5, 6, 7], rotor symmetry: 1, max scan energy: 0.04 kJ/mol (set as a FreeRotor) +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 38, + label = "[Li]OCO <=> [Li]O + C=O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.67089e+11,'s^-1'), n=0.423598, Ea=(30.5741,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.3926746359480871,B=2.430874130082185,E=1.0969664301003625,L=5.26139300991494,A=1.5271891998852951,comment='')), + longDesc = +""" +TS method summary for TS1 in [Li]OCO <=> [Li]O + C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.78877200 1.23956200 0.07241700 +O 1.16034300 1.22721100 0.06023400 +C 1.39171400 0.02905600 0.10137600 +O -1.23386700 -0.34577400 -0.14916500 +H 2.09301700 -0.42740500 -0.61722300 +H 0.93534900 -0.62824800 0.84977000 +H -1.80092200 -1.09439000 -0.31740600 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2852.7605391591824 J/mol +""", +) + +entry( + index = 39, + label = "[Li]OCF <=> [Li]F + C=O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.47928e+13,'s^-1'), n=0.0523532, Ea=(1.77399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.2544775378071295,B=3.8435703486608483,E=0.6208281974105191,L=9.542895814948176,A=0.874941113523824,comment='')), + longDesc = +""" +TS method summary for TS8 in [Li]OCF <=> [Li]F + C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.73637500 -1.17722200 0.05547000 +O -1.11732500 -0.58062100 -0.02059700 +C -0.94937700 0.62629300 0.04611900 +F 1.57678000 0.22561600 -0.04626600 +H -0.44153100 1.10232800 0.89325700 +H -1.33358500 1.29011400 -0.74570300 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2167.4878926153538 J/mol +""", +) + +entry( + index = 40, + label = "[Li]OCCl <=> [Li]Cl + C=O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.03509e+13,'s^-1'), n=-0.00858289, Ea=(0.072948,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.49973283735009,B=-1.363801515776159,E=11.671483182052631,L=9.85481016575309,A=1.7632374622781073,comment='')), + longDesc = +""" +TS method summary for TS9 in [Li]OCCl <=> [Li]Cl + C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.00585826 -1.37546289 0.07580004 +O -1.70390800 -0.51267720 -0.03767821 +C -1.46459925 0.68381718 0.02582362 +Cl 1.51931730 0.06620772 0.01568653 +H -1.66736974 1.34639439 -0.82976904 +H -1.07809033 1.15217907 0.94055248 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 3473.2666466033193 J/mol +""", +) + +entry( + index = 41, + label = "O=S(=O)(C)CC[CH2] + [Li] <=> C=C + [Li]OS(=O)(=C)C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(312580,'cm^3/(mol*s)'), n=2.72776, Ea=(68.0852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS1 in O=S(=O)(C)CC[CH2] + [Li] <=> C=C + [Li]OS(=O)(=C)C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.23360500 -0.43826800 1.05757300 +O 1.85305100 -0.48614800 0.18589400 +S 3.03288500 0.16000500 -0.45526700 +O 4.11761400 -0.69474000 -0.93728000 +C 2.38600100 1.10779500 -1.85159000 +C 3.67254200 1.32635100 0.68881200 +C 4.48291700 -0.08700100 2.46471000 +C 5.08941300 0.77695100 3.31110200 +H 4.54151500 1.26621700 4.10890900 +H 6.13803800 1.03308600 3.20640600 +H 1.96675400 0.37577700 -2.54325400 +H 3.21334900 1.64592300 -2.31400900 +H 1.61020800 1.78181000 -1.48749800 +H 2.93045600 1.89337800 1.23838600 +H 4.61031100 1.78138900 0.39657800 +H 3.46456700 -0.41452700 2.64278500 +H 5.05211100 -0.65010600 1.73396300 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +pivots: [3, 6], dihedral: [2, 3, 6, 14], rotor symmetry: 1, max scan energy: 14.75 kJ/mol +pivots: [3, 5], dihedral: [2, 3, 5, 11], rotor symmetry: 3, max scan energy: 10.77 kJ/mol +* Invalidated! pivots: [7, 8], dihedral: [16, 7, 8, 9], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 42, + label = "O=CCC[CH2] + C[CH2] <=> C=C + CCOC=C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00014888,'cm^3/(mol*s)'), n=4.19462, Ea=(96.1568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.249762479827305,B=0.15073926135565738,E=0.365495135486543,L=3.0529218751533116,A=-0.05234289083492228,comment='')), + longDesc = +""" +TS method summary for TS2 in O=CCC[CH2] + C[CH2] <=> C=C + CCOC=C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +C 1.80499000 -0.31672700 -0.13698200 +C 3.11562500 -0.58331900 0.57687900 +H 2.96837500 -0.64397400 1.66347700 +H 3.84416000 0.21178900 0.37787500 +O 3.64516200 -1.82826200 0.10708300 +C 4.79558600 -2.24513600 0.72170700 +C 5.33927400 -3.54792400 0.32389400 +C 4.64293600 -3.98413200 -1.82976400 +C 5.01988400 -5.24577300 -2.16574500 +H 4.38950700 -6.10175000 -1.95087900 +H 5.99028500 -5.45304700 -2.60353700 +H 1.95689000 -0.25982400 -1.21717700 +H 1.38175600 0.63295900 0.20133600 +H 1.08171000 -1.10904600 0.06903800 +H 4.92338500 -1.88552200 1.74729600 +H 6.40068500 -3.60205000 0.10302900 +H 4.94526700 -4.44913500 0.79888300 +H 5.21896500 -3.12936800 -2.16467800 +H 3.63061500 -3.76903800 -1.51360500 + +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 5], rotor symmetry: 3, max scan energy: 12.42 kJ/mol +pivots: [2, 5], dihedral: [1, 2, 5, 6], rotor symmetry: 1, max scan energy: 21.66 kJ/mol +pivots: [5, 6], dihedral: [2, 5, 6, 7], rotor symmetry: 3, max scan energy: 30.90 kJ/mol +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 16], invalidation reason: Two consecutive points are inconsistent by more than 10.51 kJ/molTwo consecutive points are inconsistent by more than 10.51 kJ/molTwo consecutive points are inconsistent by more than 10.60 kJ/mol +* Invalidated! pivots: [8, 9], dihedral: [18, 8, 9, 10], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 195.65591478399634 J/mol +""", +) + +entry( + index = 43, + label = "CCOC(=O)OC[CH2] + [Li] <=> C=C + [Li]OC(=O)OCC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.5603e+07,'cm^3/(mol*s)'), n=1.70021, Ea=(38.7352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.1943783976602214,B=0.894154843812189,E=5.394280864555017,L=8.956244842828797,A=0.23494209646668668,comment='')), + longDesc = +""" +TS method summary for TS3 in CCOC(=O)OC[CH2] + [Li] <=> C=C + [Li]OC(=O)OCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 6.15090500 0.72133600 0.42432000 +C 0.69762600 -1.44643100 0.53480800 +C 2.11807200 -0.92420900 0.60007900 +O 2.38556900 -0.25306300 -0.65733700 +C 3.60042300 0.29329700 -0.82256500 +O 4.45641600 0.21443300 0.08917100 +O 3.73553900 0.85755400 -1.95701200 +C 5.57908600 1.62870500 -2.07928300 +C 5.58464500 2.22255700 -3.39086700 +H 5.26738000 3.24626900 -3.53806700 +H 5.88708100 1.65063700 -4.25790300 +H 0.45342500 -1.96207500 1.46758300 +H 0.57798900 -2.15182500 -0.29021500 +H -0.01338200 -0.62914800 0.39670900 +H 2.84317900 -1.73058800 0.73052300 +H 2.25294100 -0.21082900 1.41613000 +H 6.11245900 0.69387500 -1.93751400 +H 5.49418900 2.28581200 -1.21934500 + +1D rotors: +pivots: [2, 3], dihedral: [12, 2, 3, 4], rotor symmetry: 3, max scan energy: 12.87 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 32.24 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 2, max scan energy: 33.94 kJ/mol +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 1], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +pivots: [8, 9], dihedral: [17, 8, 9, 10], rotor symmetry: 2, max scan energy: 7.62 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 14583.764309070988 J/mol +""", +) + +entry( + index = 44, + label = "CCOC(=O)OC[CH2] + C[CH2] <=> C=C + CCOC(=O)OCC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(20.523,'cm^3/(mol*s)'), n=2.58803, Ea=(182.358,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.7109399685673664,B=0.5561097043959204,E=0.394916410780481,L=4.3126161018203115,A=-0.0721543234535927,comment='')), + longDesc = +""" +TS method summary for TS4 in CCOC(=O)OC[CH2] + C[CH2] <=> C=C + CCOC(=O)OCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +C 1.65518400 -1.33932100 -1.76538000 +C 1.68476400 -1.53804000 -0.42800400 +O 3.68496600 -0.66602300 -0.03318800 +C 4.60513800 -1.65814800 -0.02060600 +O 5.75382300 -1.20329200 0.60473400 +C 5.65511000 -0.89378100 2.00927500 +C 5.52569200 0.60020800 2.25601300 +O 4.87889000 -2.29493900 -1.18961300 +C 5.40351100 -1.47316800 -2.27215700 +C 5.67501200 -2.38331600 -3.45207000 +H 6.07206900 -1.80284300 -4.28995700 +H 6.40509500 -3.15166600 -3.18815800 +H 2.05331700 -2.07823000 -2.45038600 +H 1.27485600 -0.41797600 -2.19155400 +H 1.25203400 -0.82044500 0.25639900 +H 2.00216700 -2.48468800 -0.00918700 +H 6.57860000 -1.28138800 2.44770200 +H 4.81175700 -1.44529300 2.43354800 +H 6.36372700 1.14026100 1.80875700 +H 5.52429300 0.80017200 3.33224100 +H 4.59691200 0.98005100 1.82599400 +H 4.66607900 -0.70228700 -2.51649200 +H 6.31818600 -0.98426300 -1.92572100 +H 4.75944600 -2.88035100 -3.78232500 + +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [13, 1, 2, 15], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [4, 8], dihedral: [3, 4, 8, 9], invalidation reason: Another conformer for TS4 exists which is 7.80 kJ/mol lower.Another conformer for TS4 exists which is 7.80 kJ/mol lower. But unable to propose troubleshooting methods. +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 14.36 kJ/mol +pivots: [6, 7], dihedral: [5, 6, 7, 19], rotor symmetry: 3, max scan energy: 13.46 kJ/mol +pivots: [8, 9], dihedral: [4, 8, 9, 10], rotor symmetry: 1, max scan energy: 20.65 kJ/mol +pivots: [9, 10], dihedral: [8, 9, 10, 11], rotor symmetry: 3, max scan energy: 12.05 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 250.18842050131107 J/mol +""", +) + +entry( + index = 45, + label = "[Li]OC(=O)OC[CH2] + C[CH2] <=> C=C + [Li]OC(=O)OCC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.734475,'cm^3/(mol*s)'), n=3.69312, Ea=(202.73,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.4561557547476465,B=2.2803199654633044,E=1.3183361925504222,L=11.121493210990602,A=0.5459030628779227,comment='')), + longDesc = +""" +TS method summary for TS5 in [Li]OC(=O)OC[CH2] + C[CH2] <=> C=C + [Li]OC(=O)OCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +C 0.67288600 -1.17516800 0.31294700 +C 2.06435500 -1.66195100 0.67939600 +H 2.18645600 -1.69956000 1.76596700 +H 2.25015400 -2.66470800 0.28021300 +Li 3.64481700 0.47057400 -1.10250800 +O 5.09535600 -0.55989900 -0.88559200 +C 4.47601700 -1.30189500 -0.03667000 +O 3.03995900 -0.76927000 0.12909600 +O 4.95765600 -1.40359200 1.23187000 +C 7.59816500 -0.88988500 1.21102200 +C 7.68720200 -2.15273000 0.78372600 +H 7.92758900 -2.96752900 1.45825400 +H 7.49700000 -2.40859500 -0.25216300 +H 0.49240700 -0.16951500 0.70265000 +H -0.08183600 -1.84165200 0.74047600 +H 0.53369900 -1.16144200 -0.77201300 +H 7.76951000 -0.62851800 2.24971700 +H 7.33726200 -0.08794200 0.53227400 + +1D rotors: +pivots: [1, 2], dihedral: [14, 1, 2, 8], rotor symmetry: 3, max scan energy: 14.10 kJ/mol +* Invalidated! pivots: [2, 8], dihedral: [1, 2, 8, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molTwo consecutive points are inconsistent by more than 0.24 kJ/mol +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 2], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molTwo consecutive points are inconsistent by more than 0.08 kJ/mol +* Invalidated! pivots: [10, 11], dihedral: [17, 10, 11, 12], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1431.1465293831595 J/mol +""", +) + +entry( + index = 46, + label = "[Li]O[Li] + O=C <=> [Li]OCO[Li]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(60668.5,'cm^3/(mol*s)'), n=2.48558, Ea=(-44.9325,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-6.237601960913579,B=9.474105452618263,E=1.6329134231750524,L=15.17499274807221,A=3.5783211118513525,comment='')), + longDesc = +""" +TS method summary for TS7 in [Li]O[Li] + O=C <=> [Li]OCO[Li]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 2, TS optical isomers: 1 + +Optimized TS geometry: +Li 5.26122200 -2.16488900 -1.43635000 +O 4.16581000 -1.00650700 -0.36650500 +C 3.47523600 -0.27668500 0.30751600 +O 6.20422100 -3.16227700 -2.35757800 +Li 7.12770800 -4.13885600 -3.25991800 +H 3.91701800 0.40191100 1.05639300 +H 2.37777900 -0.26233900 0.19860600 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 6992.493889350707 J/mol +""", +) + +entry( + index = 47, + label = "[Li]OC[CH2] <=> [Li][O] + C=C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.73118e+09,'s^-1'), n=1.05672, Ea=(124.537,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.7587541172343483,B=4.554524422792835,E=0.35143960938889907,L=9.719910916870246,A=2.0308080570391414,comment='')), + longDesc = +""" +TS method summary for TS8 in [Li]OC[CH2] <=> [Li][O] + C=C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li -0.91810413 -1.46763367 -0.00343736 +O -1.43551440 0.15847563 0.00469185 +C 0.51731043 0.76450037 0.00318628 +C 1.22192340 -0.39477660 -0.00179059 +H 1.55560118 -0.84671823 -0.93123285 +H 1.55706499 -0.85358686 0.92375565 +H 0.34516190 1.30427126 0.92254216 +H 0.34306501 1.31089605 -0.91186830 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 6207.138255494839 J/mol +""", +) + +entry( + index = 48, + label = "[Li]OC(=O)OC[CH2] <=> [Li]OC(=O)[O] + C=C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.75254e+10,'s^-1'), n=0.859471, Ea=(102.084,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.874468711820343,B=1.5429946013135403,E=3.7953459556664635,L=10.74627656346647,A=0.9238437970987374,comment='')), + longDesc = +""" +TS method summary for TS9 in [Li]OC(=O)OC[CH2] <=> [Li]OC(=O)[O] + C=C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.21472100 1.08893600 0.04629800 +O 2.98950300 -0.57597100 0.31603500 +C 3.81582500 0.10932400 1.00613000 +O 3.69881400 1.37255200 1.12635500 +O 4.77758900 -0.57482400 1.58413800 +C 5.96700300 0.59057700 2.94859300 +C 6.86673100 1.08514900 2.05930900 +H 6.66188300 1.99792200 1.51328300 +H 7.77799200 0.54918900 1.81993300 +H 6.18401500 -0.29804400 3.52695800 +H 5.10136800 1.17151600 3.23479500 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [6, 7], dihedral: [10, 6, 7, 8], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1178.0314401999576 J/mol +""", +) + +entry( + index = 49, + label = "[Li]OC[CH2] <=> [Li] + O1CC1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.79548e+09,'s^-1'), n=0.676137, Ea=(127.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.9429002183123382,B=0.4142522035781646,E=0.9271382422782674,L=0.5080999191526422,A=1.2701035125702795,comment='')), + longDesc = +""" +TS method summary for TS1 in [Li]OC[CH2] <=> [Li] + O1CC1: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 1.73301400 -1.23426700 -0.49793500 +O 0.60551200 0.06249200 -0.10018600 +C -0.50388800 0.89554800 0.19652100 +C -1.00886000 -0.45148800 -0.03734900 +H -0.69990300 1.66086200 -0.55370500 +H -0.51073300 1.28290300 1.21479300 +H -1.15946900 -1.12920200 0.79035100 +H -1.35302600 -0.74247900 -1.01915400 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2253.8360605095613 J/mol +""", +) + +entry( + index = 50, + label = "[Li]NCCC[CH2] <=> [Li] + N1CCCC1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.41052e+13,'s^-1'), n=-0.0966111, Ea=(37.9728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.7063184659079954,B=0.6546888841685338,E=1.4167685288377097,L=7.086460323740072,A=0.6763993010322846,comment='')), + longDesc = +""" +TS method summary for TS8 in [Li]NCCC[CH2] <=> [Li] + N1CCCC1: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.79696000 -2.05316500 -1.00229800 +N -1.02753700 -0.82446500 0.31048300 +C -1.17602900 0.62975500 0.34728300 +C -0.04031000 1.23440900 -0.48523000 +C 1.26536000 0.60012900 0.03045100 +C 1.10536400 -0.89281200 0.16065300 +H -1.14744700 -1.20628300 1.24655300 +H -2.14778300 0.93882900 -0.05818200 +H -1.11834800 1.02433100 1.37055800 +H -0.18192200 0.97424700 -1.54208700 +H -0.02609500 2.32742400 -0.41948200 +H 2.09531900 0.85423100 -0.64191300 +H 1.50425000 1.03272800 1.00804200 +H 1.36740100 -1.36403600 1.10079100 +H 1.41475700 -1.48698600 -0.70029100 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 14], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 5600.017004537509 J/mol +""", +) + +entry( + index = 51, + label = "[Li]O[C]1OCCO1 <=> [Li] + O=C1OCCO1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.54076e+14,'s^-1'), n=-0.182294, Ea=(23.9219,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.018725993417632,B=4.93569039446143,E=-4.315782362402726,L=-1.68464261284562,A=3.5698295734222367,comment='')), + longDesc = +""" +TS method summary for TS2 in [Li]O[C]1OCCO1 <=> [Li] + O=C1OCCO1: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.19853800 -1.72038300 -0.07266600 +O 1.76667000 0.85234100 0.00624500 +C 0.64157500 0.45596800 0.00446400 +O 0.35500500 -0.88546600 -0.06754100 +C -1.07057700 -1.09977700 0.11070100 +C -1.63216600 0.30832100 -0.11252500 +O -0.48175500 1.17430200 0.07309300 +H -1.23031400 -1.47803000 1.12084400 +H -1.39532400 -1.83156700 -0.62695100 +H -2.00519600 0.46029600 -1.12605700 +H -2.38753000 0.59754200 0.61515000 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 10990.041834280188 J/mol +""", +) + +entry( + index = 52, + label = "[Li]OCCCCC[CH2] <=> [Li] + O1CCCCCC1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(685907,'s^-1'), n=0.809304, Ea=(91.8794,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8745309700808286,B=0.6489379258617733,E=0.27349172242979114,L=6.280608540134562,A=0.35178208431790287,comment='')), + longDesc = +""" +TS method summary for TS4 in [Li]OCCCCC[CH2] <=> [Li] + O1CCCCCC1: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.21778400 -2.51460800 1.52748300 +O 0.30780200 -0.93202600 1.17295000 +C 1.22507300 0.05015800 0.75305900 +C 1.16007100 0.34370200 -0.74604900 +C -0.18415100 0.88158700 -1.26317700 +C -1.37708100 -0.08782900 -1.14193800 +C -2.18529400 -0.00383000 0.17331100 +C -1.43642000 -0.15241200 1.46687200 +H 2.23706500 -0.28675900 1.01225300 +H 1.05582400 0.98241000 1.31722700 +H 1.94770800 1.07203000 -0.98005100 +H 1.41088600 -0.57386900 -1.29204500 +H -0.05269600 1.13539800 -2.32063300 +H -0.42385200 1.82754000 -0.75961200 +H -1.02546000 -1.11603800 -1.28152500 +H -2.08272100 0.11086500 -1.95663300 +H -2.68514000 0.97783700 0.18386800 +H -2.97901800 -0.75853500 0.12355800 +H -1.85839500 -0.83027000 2.20556000 +H -1.01299600 0.74101900 1.91000900 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 19], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 648.5792529213884 J/mol +""", +) + +entry( + index = 53, + label = "[Li]OCCC[CH2] <=> [Li] + O1CCCC1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.68382e+12,'s^-1'), n=-0.0538311, Ea=(99.5874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.975919765798433,B=0.5933221434562257,E=0.10249027371088437,L=4.734916369654065,A=0.4382337255257122,comment='')), + longDesc = +""" +TS method summary for TS5 in [Li]OCCC[CH2] <=> [Li] + O1CCCC1: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.18875700 4.40146700 -0.15965700 +O 1.25526000 4.50560200 1.18500100 +C 1.81848000 4.05586800 2.39368600 +C 3.04718900 4.92469900 2.67844800 +C 2.59628200 6.35626200 2.34735900 +C 1.87760200 6.33368500 1.02998700 +H 2.48003000 6.25991400 0.13113900 +H 1.09474400 4.15021500 3.21790700 +H 2.09303800 2.99768000 2.31072700 +H 3.86832600 4.63175200 2.01575200 +H 3.39490700 4.82429600 3.71124200 +H 1.92993300 6.72532100 3.13318700 +H 3.45844200 7.03440200 2.30740100 +H 0.97428300 6.92366500 0.92199700 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1463.7250120069011 J/mol +""", +) + +entry( + index = 54, + label = "[Li]CC <=> C=C + [Li][H]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.20882e+11,'s^-1'), n=0.349755, Ea=(9.42179,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.7309852404322288,B=2.3232904077453425,E=0.8831500260776306,L=9.72969334125182,A=0.8794516433866466,comment='')), + longDesc = +""" +TS method summary for TS1 in [Li]CC <=> C=C + [Li][H]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.61403700 1.76672400 -0.70523200 +C 3.74739900 0.26828100 -0.29006800 +C 3.52138200 0.70505900 1.17932700 +H 4.80154100 0.39826200 -0.56515800 +H 3.51666300 -0.79317000 -0.40677400 +H 3.24455300 1.78628400 1.30105800 +H 4.38360300 0.59677300 1.85446400 +H 2.69158000 0.15525900 1.63951800 + +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [4, 1, 2, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2061.526158269488 J/mol +""", +) + +entry( + index = 55, + label = "[Li]NC <=> N=C + [Li][H]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.20406e+11,'s^-1'), n=0.395823, Ea=(4.40595,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.708205772421329,B=2.5356143801240445,E=0.23679859997568953,L=9.472880397262012,A=1.0783864304846873,comment='')), + longDesc = +""" +TS method summary for TS3 in [Li]NC <=> N=C + [Li][H]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 1.98746585 -0.52738947 -0.00361624 +N 0.45147254 0.30262629 0.00522525 +C -0.92611851 -0.15975163 0.00259877 +H 0.43824316 1.31338637 0.01447592 +H -1.17387633 -0.78335004 0.87699274 +H -1.17511304 -0.76926072 -0.88130944 +H -1.65482009 0.66025357 0.00967177 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2139.3398223085746 J/mol +""", +) + +entry( + index = 56, + label = "[Li]O[CH]OC <=> O=[CH] + [Li]OC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.54823e+14,'s^-1'), n=0.356617, Ea=(65.3953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS4 in [Li]O[CH]OC <=> O=[CH] + [Li]OC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 3.11938200 0.00580200 2.75259500 +O 1.62524600 -0.33884700 1.46544000 +C 1.40627800 -0.20972400 0.31263200 +O 4.61316700 0.60600100 2.66739200 +C 5.89388500 1.11128900 2.64427900 +H 2.12421500 0.21023400 -0.43421800 +H 6.36930700 1.11127900 3.64324000 +H 5.93134700 2.15747800 2.28506200 +H 6.56678700 0.53303700 1.98263000 + +1D rotors: +pivots: [4, 5], dihedral: [1, 4, 5, 7], rotor symmetry: 1, max scan energy: 0.04 kJ/mol (set as a FreeRotor) +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 57, + label = "[Li]OC1OCCCC1 <=> O=CCCCCO[Li]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.20531e+14,'s^-1'), n=0.219161, Ea=(98.9886,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.959149780060317,B=2.5380295864101,E=2.0257428425399984,L=13.738628302899908,A=0.411629130549155,comment='')), + longDesc = +""" +TS method summary for TS6 in [Li]OC1OCCCC1 <=> O=CCCCCO[Li]: +Methods that successfully generated a TS guess: +user guess 0,user guess 1, +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -2.20746100 -3.36971300 -3.70952100 +O 1.25187300 1.95405300 -1.04632200 +C 1.04640200 0.88280800 -1.56571700 +O -0.61905500 -3.34540100 -3.52965300 +C 0.75057700 -3.40515400 -3.37372500 +C 1.33014800 -2.18325400 -2.63924900 +C 1.17117900 -0.87493200 -3.42052900 +C 1.82427700 0.33951000 -2.74581800 +H 0.23182200 0.22912600 -1.18197300 +H 1.26013900 -3.48345200 -4.35441500 +H 1.04873000 -4.30660500 -2.80769200 +H 2.39940800 -2.39734300 -2.50177400 +H 0.89693800 -2.08083500 -1.63590000 +H 0.10876700 -0.72003200 -3.63956100 +H 1.66878000 -0.97713400 -4.39144100 +H 1.96556900 1.17143800 -3.44430700 +H 2.82865100 0.08557500 -2.37989200 + +1D rotors: +* Invalidated! pivots: [3, 8], dihedral: [2, 3, 8, 7], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: Another conformer for TS6 exists which is 7.66 kJ/mol lower. +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 3], invalidation reason: +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1729.1474107981676 J/mol +""", +) From 713b31adca03caa0760221f52f998fa52f7c3e8b Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 14 Dec 2021 16:58:26 -0500 Subject: [PATCH 20/81] add LithiumPrimaryChargedKinetics library --- .../dictionary.txt | 625 ++++++++++++++++++ .../reactions.py | 260 ++++++++ 2 files changed, 885 insertions(+) create mode 100644 input/kinetics/libraries/LithiumPrimaryChargedKinetics/dictionary.txt create mode 100644 input/kinetics/libraries/LithiumPrimaryChargedKinetics/reactions.py diff --git a/input/kinetics/libraries/LithiumPrimaryChargedKinetics/dictionary.txt b/input/kinetics/libraries/LithiumPrimaryChargedKinetics/dictionary.txt new file mode 100644 index 0000000000..67a64421d7 --- /dev/null +++ b/input/kinetics/libraries/LithiumPrimaryChargedKinetics/dictionary.txt @@ -0,0 +1,625 @@ +[Lip] +1 Li u0 p0 c+1 + +N=C +1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +[Li]N[CH2] +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +[Li]OC(=O)OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u1 p0 c0 {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C=C +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +[Li]OC(=O)O[Li] +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 Li u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} + +N#CCC[CH2] +multiplicity 2 +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u1 p0 c0 {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +[Li]N=C=C +1 N u0 p1 c0 {3,D} {4,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +O=COC[CH2] +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u1 p0 c0 {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +[Li]OC=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} + +O=CCC[O] +multiplicity 2 +1 O u1 p2 c0 {4,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +O=C +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +[Li]OC=C +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +N=CCN[CH2] +multiplicity 2 +1 N u0 p1 c0 {3,S} {5,S} {8,S} +2 N u0 p1 c0 {4,D} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {9,S} +5 C u1 p0 c0 {1,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +[Li]NC=C +1 N u0 p1 c0 {2,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C=O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +[Li]O[CH2] +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +COCC +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +[Li]OC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +CNC +1 N u0 p1 c0 {2,S} {3,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +[Li]NC +1 N u0 p1 c0 {2,S} {3,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} + +[CH3] +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +[Li]N(C)C +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +[H] +multiplicity 2 +1 H u1 p0 c0 + +CNCC +1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} + +[Li]NCC +1 N u0 p1 c0 {2,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +[Li]N(C)CC +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +[Li]O +1 O u0 p2 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +N +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +[Li]N +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CO +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CN +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +CCO +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +[Li]OCC +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +CCN +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} + +COC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +[Li][H] +1 Li u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CF +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +[Li]F +1 F u0 p3 c0 {2,S} +2 Li u0 p0 c0 {1,S} + +CCl +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +[Li]Cl +1 Cl u0 p3 c0 {2,S} +2 Li u0 p0 c0 {1,S} + +OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +O=S(=O)(C)CC[CH2] +multiplicity 2 +1 S u0 p0 c0 {2,D} {3,D} {4,S} {6,S} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +7 C u1 p0 c0 {5,S} {15,S} {16,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +[Li]OS(=O)(=C)C +1 S u0 p0 c0 {2,S} {3,D} {4,S} {5,D} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {1,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {10,S} {11,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +CCOC(=O)OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u1 p0 c0 {5,S} {16,S} {17,S} +8 C u0 p0 c0 {1,S} {2,S} {3,D} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +[Li]OC(=O)OCC +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +O1CC1 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +[Li]OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u1 p0 c0 {2,S} {7,S} {8,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +N1CCCC1 +1 N u0 p1 c0 {4,S} {5,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +[Li]NCCC[CH2] +multiplicity 2 +1 N u0 p1 c0 {3,S} {6,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 C u1 p0 c0 {4,S} {14,S} {15,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +O=C1OCCO1 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +[Li]O[C]1OCCO1 +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 C u1 p0 c0 {1,S} {2,S} {3,S} +7 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +O1CCCCCC1 +1 O u0 p2 c0 {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +[Li]OCCCCC[CH2] +multiplicity 2 +1 O u0 p2 c0 {6,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +7 C u1 p0 c0 {5,S} {19,S} {20,S} +8 Li u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +O1CCCC1 +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +[Li]OCCC[CH2] +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 C u1 p0 c0 {3,S} {13,S} {14,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} diff --git a/input/kinetics/libraries/LithiumPrimaryChargedKinetics/reactions.py b/input/kinetics/libraries/LithiumPrimaryChargedKinetics/reactions.py new file mode 100644 index 0000000000..7bc1236962 --- /dev/null +++ b/input/kinetics/libraries/LithiumPrimaryChargedKinetics/reactions.py @@ -0,0 +1,260 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "LithiumPrimaryChargedKinetics" +shortDesc = "" +longDesc = """ + +""" +autoGenerated=False +entry( + index = 0, + label = "[Lip] + N=C <=> [Li]N[CH2]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(16042,'m^3/(mol*s)'), n=1.52384, Ea=(2.76381,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.65419313965326,B=1.2542197583042969,E=-0.21990942778263972,L=-9.14111680402368,A=3.645314481406821,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.04604, dn = +|- 0.00586241, dEa = +|- 0.0335255 kJ/mol"""), +) + +entry( + index = 1, + label = "[Li]OC(=O)OC[CH2] + [Lip] <=> C=C + [Li]OC(=O)O[Li]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(2.23949e+06,'cm^3/(mol*s)'), n=2.34337, Ea=(16.2698,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-1.3791416734787092,B=0.9825775784337702,E=1.344561385839825,L=1.6867692078977448,A=2.9918711355986547,comment='')), +) + +entry( + index = 2, + label = "N#CCC[CH2] + [Lip] <=> C=C + [Li]N=C=C", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(162517,'cm^3/(mol*s)'), n=2.55635, Ea=(59.4607,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), +) + +entry( + index = 3, + label = "O=COC[CH2] + [Lip] <=> C=C + [Li]OC=O", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(419384,'cm^3/(mol*s)'), n=2.21898, Ea=(48.2832,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.0247091484586592,B=2.5777645372278832,E=0.3431344611927818,L=9.346538089381045,A=0.8860009592023523,comment='')), +) + +entry( + index = 4, + label = "O=CCC[O] + [Lip] <=> O=C + [Li]OC=C", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(1.74272e+07,'cm^3/(mol*s)'), n=2.05933, Ea=(-27.3358,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.2490249849978214,B=2.6960753668589854,E=2.1706425235190108,L=14.985510873166351,A=0.7334126588566799,comment='')), +) + +entry( + index = 5, + label = "N=CCN[CH2] + [Lip] <=> N=C + [Li]NC=C", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(2.45437e+09,'cm^3/(mol*s)'), n=0.869935, Ea=(-36.817,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), +) + +entry( + index = 6, + label = "[Lip] + C=O <=> [Li]O[CH2]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(500060,'m^3/(mol*s)'), n=1.50675, Ea=(-0.985354,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.4735938637413528,B=2.67486764340657,E=-5.09678040094995,L=-4.876934525239067,A=3.9944267641274602,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.03252, dn = +|- 0.00416775, dEa = +|- 0.0238342 kJ/mol"""), +) + +entry( + index = 7, + label = "[Lip] + COCC <=> [Li]OC + C[CH2]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(0.000236033,'m^3/(mol*s)'), n=3.84908, Ea=(56.4483,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07254, dn = +|- 0.00912116, dEa = +|- 0.0521614 kJ/mol"""), +) + +entry( + index = 8, + label = "[Lip] + CNC <=> [Li]NC + [CH3]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(5.84081,'m^3/(mol*s)'), n=2.5402, Ea=(97.8358,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=5.9720845035693655,B=-11.11835148496454,E=1.2672065293713617,L=34.51723438776737,A=-10.461680798130194,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.31573, dn = +|- 0.0357396, dEa = +|- 0.204385 kJ/mol"""), +) + +entry( + index = 9, + label = "[Lip] + CNC <=> [Li]N(C)C + [H]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(0.0200172,'m^3/(mol*s)'), n=2.76621, Ea=(72.0709,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.996332219215656,B=1.029302623121347,E=1.007550487792502,L=7.3685642232941575,A=0.4814345945968402,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.20383, dn = +|- 0.024163, dEa = +|- 0.138181 kJ/mol"""), +) + +entry( + index = 10, + label = "[Lip] + CNCC <=> [Li]NC + C[CH2]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(117.529,'m^3/(mol*s)'), n=2.07905, Ea=(110.968,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.9175438008860265,B=1.1395826064596657,E=0.4944811262263229,L=5.415263196320309,A=0.6943364764189893,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.06164, dn = +|- 0.00779066, dEa = +|- 0.0445526 kJ/mol"""), +) + +entry( + index = 11, + label = "[Lip] + CNCC <=> [Li]NCC + [CH3]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(1.61257,'m^3/(mol*s)'), n=2.55041, Ea=(96.84,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.877486735996646,B=0.6916407047808263,E=0.748415650862252,L=5.385263016210897,A=0.5210754074032086,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.25373, dn = +|- 0.029453, dEa = +|- 0.168434 kJ/mol"""), +) + +entry( + index = 12, + label = "[Lip] + CNCC <=> [Li]N(C)CC + [H]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(0.00331961,'m^3/(mol*s)'), n=3.0459, Ea=(70.8277,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.1131935806214712,B=1.1556454917670655,E=1.2169728270193971,L=7.839572648134702,A=0.31656236651087616,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.28575, dn = +|- 0.0327372, dEa = +|- 0.187215 kJ/mol"""), +) + +entry( + index = 13, + label = "[Lip] + O <=> [Li]O + [H]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(2206.42,'m^3/(mol*s)'), n=1.35569, Ea=(48.8442,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6576610150461983,B=2.4435784684265482,E=0.404796645816695,L=7.698368077501874,A=0.9750486732350473,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.12448, dn = +|- 0.0152811, dEa = +|- 0.0873886 kJ/mol"""), +) + +entry( + index = 14, + label = "[Lip] + N <=> [Li]N + [H]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(1.86167,'m^3/(mol*s)'), n=2.44198, Ea=(87.1355,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9471505265788214,B=1.7274624400621788,E=0.6115119617819315,L=6.871072605917964,A=0.6704069036466952,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.22038, dn = +|- 0.025941, dEa = +|- 0.148349 kJ/mol"""), +) + +entry( + index = 15, + label = "[Lip] + CO <=> [Li]OC + [H]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(4.02602,'m^3/(mol*s)'), n=2.23116, Ea=(40.7702,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.4067121409688057,B=1.4628968939845368,E=0.9656443938025181,L=7.661570379273675,A=0.443175955652443,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.0796, dn = +|- 0.00997547, dEa = +|- 0.057047 kJ/mol"""), +) + +entry( + index = 16, + label = "[Lip] + CO <=> [Li]O + [CH3]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(153.764,'m^3/(mol*s)'), n=2.01928, Ea=(47.7262,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.4173362998736376,B=2.357499252462657,E=0.5167298959343533,L=7.9017680525604375,A=1.0064038665607862,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.49606, dn = +|- 0.0524693, dEa = +|- 0.300058 kJ/mol"""), +) + +entry( + index = 17, + label = "[Lip] + CN <=> [Li]NC + [H]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(0.0885541,'m^3/(mol*s)'), n=2.76407, Ea=(81.1221,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-5.4761368991675985,B=-6.829449919467144,E=14.43663245128814,L=28.957970295010895,A=0.4259943743771139,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.19079, dn = +|- 0.0227446, dEa = +|- 0.13007 kJ/mol"""), +) + +entry( + index = 18, + label = "[Lip] + CCO <=> [Li]O + C[CH2]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(0.609636,'m^3/(mol*s)'), n=2.90468, Ea=(55.2021,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9913576154323054,B=3.1755887609180435,E=-0.2623364392566645,L=7.244831699370673,A=0.5572363451823703,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.27825, dn = +|- 0.0319751, dEa = +|- 0.182857 kJ/mol"""), +) + +entry( + index = 19, + label = "[Lip] + CCO <=> [Li]OCC + [H]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(3.88747,'m^3/(mol*s)'), n=2.22783, Ea=(40.8372,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-8.623486006056842,B=14.917486429580572,E=-5.719694357458241,L=40.120001635540106,A=-6.502228345652631,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.09972, dn = +|- 0.0123813, dEa = +|- 0.0708054 kJ/mol"""), +) + +entry( + index = 20, + label = "[Lip] + CCN <=> [Li]N + C[CH2]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(0.00130946,'m^3/(mol*s)'), n=3.2505, Ea=(88.6985,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6195332200790409,B=2.120893670736446,E=10.142480436000628,L=-0.8781474558081529,A=3.410407959634951,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.25466, dn = +|- 0.0295493, dEa = +|- 0.168984 kJ/mol"""), +) + +entry( + index = 21, + label = "[Lip] + COC <=> [Li]OC + [CH3]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(0.327198,'m^3/(mol*s)'), n=2.90093, Ea=(61.3447,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.223920620501668,B=0.8264175269682525,E=0.40415741933873844,L=5.605210034978575,A=0.4397271958947774,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.20785, dn = +|- 0.0245968, dEa = +|- 0.140662 kJ/mol"""), +) + +entry( + index = 22, + label = "[Lip] + COCC <=> [Li]OCC + [CH3]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(0.137812,'m^3/(mol*s)'), n=2.70251, Ea=(63.027,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.091886494292463,B=0.5254418313743373,E=1.2963729646265112,L=5.721969023897385,A=0.6575614317431779,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.12328, dn = +|- 0.0151425, dEa = +|- 0.086596 kJ/mol"""), +) + +entry( + index = 23, + label = "[Lip] + CN <=> [Li]N + [CH3]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(0.141645,'m^3/(mol*s)'), n=2.88935, Ea=(85.5741,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.8306578175990244,B=1.956506108230911,E=0.011774617070094268,L=6.100850860272114,A=1.0441801517777485,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.50683, dn = +|- 0.0534042, dEa = +|- 0.305404 kJ/mol"""), +) + +entry( + index = 24, + label = "[Lip] + CCN <=> [Li]NCC + [H]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(0.00450332,'m^3/(mol*s)'), n=2.99604, Ea=(78.6799,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9852422925798727,B=1.2991389460904967,E=1.413033851489418,L=7.445245509701895,A=0.5371087291175491,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.17557, dn = +|- 0.0210685, dEa = +|- 0.120485 kJ/mol"""), +) + +entry( + index = 25, + label = "[Lip] + C <=> [CH3] + [Li][H]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(0.67868,'m^3/(mol*s)'), n=3.09275, Ea=(215.149,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.39470212956669,B=1.6022203760198037,E=1.4946262264125265,L=10.49010693814182,A=0.4943151788298517,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.37586, dn = +|- 0.0415605, dEa = +|- 0.237673 kJ/mol"""), +) + +entry( + index = 26, + label = "[Lip] + CF <=> [CH3] + [Li]F", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(329.871,'m^3/(mol*s)'), n=2.2276, Ea=(25.9849,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8681935378213759,B=2.373498032935028,E=0.32859248603303737,L=5.004153890392606,A=0.8849787213003473,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.4013, dn = +|- 0.043947, dEa = +|- 0.251321 kJ/mol"""), +) + +entry( + index = 27, + label = "[Lip] + CCl <=> [CH3] + [Li]Cl", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(4264.72,'m^3/(mol*s)'), n=1.78731, Ea=(-2.88557,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.40096476096442,B=0.7611537028291462,E=0.36695032193123533,L=5.182274882516309,A=0.578711830957878,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.33939, dn = +|- 0.0380613, dEa = +|- 0.217662 kJ/mol"""), +) + +entry( + index = 28, + label = "[Lip] + OC[CH2] <=> [Li]O + C=C", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(32.4209,'m^3/(mol*s)'), n=1.65654, Ea=(57.4026,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8538812901233412,B=2.675568430768142,E=-6.952996746174581,L=1.5707766756804364,A=-0.4046889575036062,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.06371, dn = +|- 0.00804458, dEa = +|- 0.0460048 kJ/mol"""), +) + +entry( + index = 29, + label = "O=S(=O)(C)CC[CH2] + [Lip] <=> C=C + [Li]OS(=O)(=C)C", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(312580,'cm^3/(mol*s)'), n=2.72776, Ea=(68.0852,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), +) + +entry( + index = 30, + label = "CCOC(=O)OC[CH2] + [Lip] <=> C=C + [Li]OC(=O)OCC", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(9.5603e+07,'cm^3/(mol*s)'), n=1.70021, Ea=(38.7352,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.1943783976602214,B=0.894154843812189,E=5.394280864555017,L=8.956244842828797,A=0.23494209646668668,comment='')), +) + +entry( + index = 31, + label = "[Lip] + O1CC1 <=> [Li]OC[CH2]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(885.706,'m^3/(mol*s)'), n=1.77542, Ea=(-0.0494826,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.9429002183123382,B=0.4142522035781646,E=0.9271382422782674,L=0.5080999191526422,A=1.2701035125702795,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.16129, dn = +|- 0.0194768, dEa = +|- 0.111383 kJ/mol"""), +) + +entry( + index = 32, + label = "[Lip] + N1CCCC1 <=> [Li]NCCC[CH2]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(7.84401,'m^3/(mol*s)'), n=2.34419, Ea=(76.6884,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.7063184659079954,B=0.6546888841685338,E=1.4167685288377097,L=7.086460323740072,A=0.6763993010322846,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.4264, dn = +|- 0.0462593, dEa = +|- 0.264544 kJ/mol"""), +) + +entry( + index = 33, + label = "[Lip] + O=C1OCCO1 <=> [Li]O[C]1OCCO1", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(303.68,'m^3/(mol*s)'), n=1.59181, Ea=(-29.6323,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.018725993417632,B=4.93569039446143,E=-4.315782362402726,L=-1.68464261284562,A=3.5698295734222367,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.03673, dn = +|- 0.0046983, dEa = +|- 0.0268683 kJ/mol"""), +) + +entry( + index = 34, + label = "[Lip] + O1CCCCCC1 <=> [Li]OCCCCC[CH2]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(1.42961e+06,'m^3/(mol*s)'), n=0.521642, Ea=(61.8184,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8745309700808286,B=0.6489379258617733,E=0.27349172242979114,L=6.280608540134562,A=0.35178208431790287,comment=''), comment="""Fitted to 50 data points; dA = *|/ 3.24532, dn = +|- 0.153333, dEa = +|- 0.876872 kJ/mol"""), +) + +entry( + index = 35, + label = "[Lip] + O1CCCC1 <=> [Li]OCCC[CH2]", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(1.83813e+10,'m^3/(mol*s)'), n=0.232048, Ea=(63.9513,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.975919765798433,B=0.5933221434562257,E=0.10249027371088437,L=4.734916369654065,A=0.4382337255257122,comment=''), comment="""Fitted to 50 data points; dA = *|/ 2.45172, dn = +|- 0.116808, dEa = +|- 0.667992 kJ/mol"""), +) From 7430c6f2a523a235c8915f3bd700159daa24a899 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Wed, 8 Dec 2021 21:10:43 -0500 Subject: [PATCH 21/81] add Li groups for solute parameter predictions --- input/solvation/groups/group.py | 480 ++++++++++++++++++++++++++++++++ 1 file changed, 480 insertions(+) diff --git a/input/solvation/groups/group.py b/input/solvation/groups/group.py index 5d56821841..38da2ce123 100644 --- a/input/solvation/groups/group.py +++ b/input/solvation/groups/group.py @@ -31253,6 +31253,474 @@ """, ) +entry( + index = 1159, + label = "Li", + group = +""" +1 * Li u0 p0 c0 +""", + solute = SoluteData( + S=1.679590681940116, + B=1.9412741559624818, + E=0.9981037858921663, + L=7.772927085067973, + A=1.0502805148986403), + dataCount = DataCountGAV( + S = 24, + B = 24, + E = 24, + L = 24, + A = 24, + ), + shortDesc = u"""COSMO fit""", + longDesc = +u""" +Fit to solute library data +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +Solutes used: ['[Li]O', '[Li]OCC', '[Li]N', '[Li]NCC', '[Li]N(C)C', 'CCN(C)[Li]', '[LiH]', '[Li]OO', +'[Li]OCCCCC=O', '[Li]OCCCC=O', '[Li]OC(=O)OCCO', '[Li]C', '[Li]Cl', '[Li]OC1CCCO1', '[Li]OC1CCCCO1', +'[Li]OC1CCO1', '[Li]OCCC=O', '[Li]OC1CO1', '[Li]OCC=O', '[Li]OC(=O)OC', '[Li]N=C', '[Li]OC=C', '[Li]S', +'[Li]OC=O', '[Li]OC1OCCO1', '[Li]OCO', '[Li]OS(=O)(=C)C', '[Li]OC', '[Li]NC', '[Li]CC', '[Li]OCF', '[Li]F', +'[Li]OCCl'] +""", +) + +entry( + index = 1160, + label = "Li-S", + group = +""" +1 * Li u0 p0 c0 {2,S} +2 S u0 p2 {1,S} +""", + solute = SoluteData( + S=3.7440093310741154, + B=2.1727750471130496, + E=2.478723346050125, + L=13.153240900638012, + A=0.6768056827937391), + dataCount = DataCountGAV( + S = 24, + B = 24, + E = 24, + L = 24, + A = 24, + ), + shortDesc = u"""COSMO fit""", + longDesc = +u""" +Fit to solute library data +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +Solutes used: ['[Li]S'] +""", +) + +entry( + index = 1161, + label = "Li-O", + group = +""" +1 * Li u0 p0 c0 {2,S} +2 O u0 p2 {1,S} +""", + solute = SoluteData( + S=1.379376377096772, + B=1.8896258497237213, + E=0.6416288960583721, + L=6.549821321693341, + A=1.0722694710521268), + dataCount = DataCountGAV( + S = 24, + B = 24, + E = 24, + L = 24, + A = 24, + ), + shortDesc = u"""COSMO fit""", + longDesc = +u""" +Fit to solute library data +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +Solutes used: ['[Li]O', '[Li]OCC', '[Li]OO', '[Li]OCCCCC=O', '[Li]OCCCC=O', '[Li]OC(=O)OCCO', +'[Li]OC1CCCO1', '[Li]OC1CCCCO1', '[Li]OC1CCO1', '[Li]OCCC=O', '[Li]OC1CO1', '[Li]OCC=O', '[Li]OC(=O)OC', +'[Li]OC=C', '[Li]OC=O', '[Li]OC1OCCO1', '[Li]OCO', '[Li]OS(=O)(=C)C', '[Li]OC', '[Li]OCF', '[Li]OCCl'] +""", +) + +entry( + index = 1162, + label = "Li-OC", + group = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 * Li u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,S} +""", + solute = SoluteData( + S=1.4520957858992123, + B=1.80509599961885, + E=0.588474489473133, + L=6.451593647322665, + A=0.9789994551251399), + dataCount = DataCountGAV( + S = 24, + B = 24, + E = 24, + L = 24, + A = 24, + ), + shortDesc = u"""COSMO fit""", + longDesc = +u""" +Fit to solute library data +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +Solutes used: ['[Li]OCC', '[Li]OCCCCC=O', '[Li]OCCCC=O', '[Li]OC(=O)OCCO', '[Li]OC1CCCO1', +'[Li]OC1CCCCO1', '[Li]OC1CCO1', '[Li]OCCC=O', '[Li]OC1CO1', '[Li]OCC=O', '[Li]OC(=O)OC', '[Li]OC=C', +'[Li]OC=O', '[Li]OC1OCCO1', '[Li]OCO', '[Li]OC', '[Li]OCF', '[Li]OCCl'] +""", +) + +entry( + index = 1163, + label = "Li-OCH2C", + group = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 C u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 * Li u0 p0 c0 {2,S} +""", + solute = SoluteData( + S=1.157535542407929, + B=2.410966683719559, + E=0.10295667320580519, + L=5.9414723708188095, + A=0.9186342857115715), + dataCount = DataCountGAV( + S = 24, + B = 24, + E = 24, + L = 24, + A = 24, + ), + shortDesc = u"""COSMO fit""", + longDesc = +u""" +Fit to solute library data +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +Solutes used: ['[Li]OCC', '[Li]OCCCCC=O', '[Li]OCCCC=O', '[Li]OCCC=O', '[Li]OCC=O'] +""", +) + +entry( + index = 1164, + label = "Li-OCH2O", + group = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 * Li u0 p0 c0 {2,S} +""", + solute = SoluteData( + S=0.7843722149580006, + B=2.210065751094626, + E=-0.16820751601437797, + L=6.408437891707274, + A=1.0922946311982453), + dataCount = DataCountGAV( + S = 24, + B = 24, + E = 24, + L = 24, + A = 24, + ), + shortDesc = u"""COSMO fit""", + longDesc = +u""" +Fit to solute library data +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +Solutes used: ['[Li]OCO'] +""", +) + +entry( + index = 1165, + label = "Li-OCOdO", + group = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,S} +4 O u0 p2 c0 {1,D} +5 * Li u0 p0 c0 {2,S} +""", + solute = SoluteData( + S=1.9582972732689496, + B=1.4999092090309292, + E=0.9516109885718775, + L=7.328569032693727, + A=0.5133372046232801), + dataCount = DataCountGAV( + S = 24, + B = 24, + E = 24, + L = 24, + A = 24, + ), + shortDesc = u"""COSMO fit""", + longDesc = +u""" +Fit to solute library data +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +Solutes used: ['[Li]OC(=O)OCCO', '[Li]OC(=O)OC'] +""", +) + +entry( + index = 1166, + label = "Li-OCring", + group = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 * Li u0 p0 c0 {1,S} +3 C u0 p0 c0 r1 {1,S} +""", + solute = SoluteData( + S=0.808971608697569, + B=1.5326830859348612, + E=-0.03720914724281377, + L=4.925583098289425, + A=1.5141384131105242), + dataCount = DataCountGAV( + S = 24, + B = 24, + E = 24, + L = 24, + A = 24, + ), + shortDesc = u"""COSMO fit""", + longDesc = +u""" +Fit to solute library data +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +Solutes used: ['[Li]OC1CCCO1', '[Li]OC1CCCCO1', '[Li]OC1CCO1', '[Li]OC1CO1', '[Li]OC1OCCO1'] +""", +) + +entry( + index = 1167, + label = "Li-N", + group = +""" +1 * Li u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} +""", + solute = SoluteData( + S=1.6220787463353357, + B=1.6892083290218312, + E=1.975413695997725, + L=8.845292631161495, + A=1.0770781622454282), + dataCount = DataCountGAV( + S = 24, + B = 24, + E = 24, + L = 24, + A = 24, + ), + shortDesc = u"""COSMO fit""", + longDesc = +u""" +Fit to solute library data +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +Solutes used: ['[Li]N', '[Li]NCC', '[Li]N(C)C', 'CCN(C)[Li]', '[Li]N=C', '[Li]NC'] +""", +) + +entry( + index = 1168, + label = "Li-NHC", + group = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 * Li u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + solute = SoluteData( + S=1.547474837367056, + B=2.0591824581296176, + E=0.5869981675383105, + L=8.79689937083829, + A=0.8526549911062606), + dataCount = DataCountGAV( + S = 24, + B = 24, + E = 24, + L = 24, + A = 24, + ), + shortDesc = u"""COSMO fit""", + longDesc = +u""" +Fit to solute library data +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +Solutes used: ['[Li]NCC', '[Li]NC'] +""", +) + +entry( + index = 1169, + label = "Li-NCC", + group = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 * Li u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} +""", + solute = SoluteData( + S=2.1688679689647654, + B=0.15113989769852093, + E=4.217359774531738, + L=7.8401796315459285, + A=1.2329914547019059), + dataCount = DataCountGAV( + S = 24, + B = 24, + E = 24, + L = 24, + A = 24, + ), + shortDesc = u"""COSMO fit""", + longDesc = +u""" +Fit to solute library data +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +Solutes used: ['[Li]N(C)C', 'CCN(C)[Li]'] +""", +) + +entry( + index = 1170, + label = "Li-C", + group = +""" +1 * Li u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} +""", + solute = SoluteData( + S=2.9805039809073506, + B=1.1842633474785202, + E=1.844234837768536, + L=9.360349256347435, + A=0.5971256988931359), + dataCount = DataCountGAV( + S = 24, + B = 24, + E = 24, + L = 24, + A = 24, + ), + shortDesc = u"""COSMO fit""", + longDesc = +u""" +Fit to solute library data +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +Solutes used: ['[Li]C', '[Li]CC'] +""", +) + tree( """ L1: R @@ -32411,5 +32879,17 @@ L5: P5d-S2dO2sO2sS L6: P5d-S2dO2sO2sS2s L5: P5d-S2dO2sO2sO2s + L2: Li + L3: Li-S + L3: Li-O + L4: Li-OC + L5: Li-OCH2C + L5: Li-OCH2O + L5: Li-OCOdO + L5: Li-OCring + L3: Li-N + L4: Li-NHC + L4: Li-NCC + L3: Li-C """ ) From 07ad8c835884a76f01ca77047990f939dbd4a067 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Wed, 8 Dec 2021 21:09:56 -0500 Subject: [PATCH 22/81] add LithiumPrimaryThermo library solute parameters to solute library --- input/solvation/libraries/solute.py | 6491 +++++++++++++++++++++------ 1 file changed, 5134 insertions(+), 1357 deletions(-) diff --git a/input/solvation/libraries/solute.py b/input/solvation/libraries/solute.py index 545cdfe155..86d3854098 100644 --- a/input/solvation/libraries/solute.py +++ b/input/solvation/libraries/solute.py @@ -2,14 +2,13 @@ # encoding: utf-8 name = "Solute Descriptors" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 or from in-house database received from Prof. Abraham """ - entry( - index = 1, + index = 0, label = "methane", molecule = "C", solute = SoluteData( @@ -20,16 +19,16 @@ A = 0, V = 0.2495, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 2, + index = 1, label = "ethane", molecule = "CC", solute = SoluteData( @@ -40,16 +39,16 @@ A = 0, V = 0.3904, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 3, + index = 2, label = "propane", molecule = "CCC", solute = SoluteData( @@ -60,16 +59,16 @@ A = 0, V = 0.5313, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 4, + index = 3, label = "n-butane", molecule = "CCCC", solute = SoluteData( @@ -80,16 +79,16 @@ A = 0, V = 0.6722, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 5, + index = 4, label = "2-methylpropane", molecule = "CC(C)C", solute = SoluteData( @@ -100,16 +99,16 @@ A = 0, V = 0.6722, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 6, + index = 5, label = "n-pentane", molecule = "CCCCC", solute = SoluteData( @@ -120,16 +119,16 @@ A = 0, V = 0.8131, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 7, + index = 6, label = "2-methylbutane", molecule = "CCC(C)C", solute = SoluteData( @@ -140,16 +139,16 @@ A = 0, V = 0.8131, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 8, + index = 7, label = "2,2-dimethylpropane", molecule = "CC(C)(C)C", solute = SoluteData( @@ -160,16 +159,16 @@ A = 0, V = 0.8131, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 9, + index = 8, label = "n-hexane", molecule = "CCCCCC", solute = SoluteData( @@ -180,16 +179,16 @@ A = 0, V = 0.954, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 10, + index = 9, label = "2-methylpentane", molecule = "CCCC(C)C", solute = SoluteData( @@ -200,16 +199,16 @@ A = 0, V = 0.954, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 11, + index = 10, label = "3-methylpentane", molecule = "CCC(C)CC", solute = SoluteData( @@ -220,16 +219,16 @@ A = 0, V = 0.954, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 12, + index = 11, label = "2,2-dimethylbutane", molecule = "CCC(C)(C)C", solute = SoluteData( @@ -240,16 +239,16 @@ A = 0, V = 0.954, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 13, + index = 12, label = "2,3-dimethylbutane", molecule = "CC(C)C(C)C", solute = SoluteData( @@ -260,16 +259,16 @@ A = 0, V = 0.954, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 14, + index = 13, label = "n-heptane", molecule = "CCCCCCC", solute = SoluteData( @@ -280,16 +279,16 @@ A = 0, V = 1.0949, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 15, + index = 14, label = "2-methylhexane", molecule = "CCCCC(C)C", solute = SoluteData( @@ -300,16 +299,16 @@ A = 0, V = 1.0949, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 16, + index = 15, label = "3-methylhexane", molecule = "CCCC(C)CC", solute = SoluteData( @@ -320,16 +319,16 @@ A = 0, V = 1.0949, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 17, + index = 16, label = "2,2-dimethylpentane", molecule = "CCCC(C)(C)C", solute = SoluteData( @@ -340,16 +339,16 @@ A = 0, V = 1.0949, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 18, + index = 17, label = "2,3-dimethylpentane", molecule = "CCC(C)C(C)C", solute = SoluteData( @@ -360,16 +359,16 @@ A = 0, V = 1.0949, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 19, + index = 18, label = "2,4-dimethylpentane", molecule = "CC(C)CC(C)C", solute = SoluteData( @@ -380,16 +379,16 @@ A = 0, V = 1.0949, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 20, + index = 19, label = "3,3-dimethylpentane", molecule = "CCC(C)(C)CC", solute = SoluteData( @@ -400,16 +399,16 @@ A = 0, V = 1.0949, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 21, + index = 20, label = "n-octane", molecule = "CCCCCCCC", solute = SoluteData( @@ -420,16 +419,16 @@ A = 0, V = 1.2358, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 22, + index = 21, label = "3-methylheptane", molecule = "CCCCC(C)CC", solute = SoluteData( @@ -440,16 +439,16 @@ A = 0, V = 1.2358, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 23, + index = 22, label = "2,2,4-trimethylpentane", molecule = "CC(C)CC(C)(C)C", solute = SoluteData( @@ -460,16 +459,16 @@ A = 0, V = 1.2358, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 24, + index = 23, label = "2,3,4-trimethylpentane", molecule = "CC(C)C(C)C(C)C", solute = SoluteData( @@ -480,16 +479,16 @@ A = 0, V = 1.2358, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 25, + index = 24, label = "n-nonane", molecule = "CCCCCCCCC", solute = SoluteData( @@ -500,16 +499,16 @@ A = 0, V = 1.3767, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 26, + index = 25, label = "2,2,5-trimethylhexane", molecule = "CC(C)CCC(C)(C)C", solute = SoluteData( @@ -520,16 +519,16 @@ A = 0, V = 1.3767, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 27, + index = 26, label = "n-decane", molecule = "CCCCCCCCCC", solute = SoluteData( @@ -540,16 +539,16 @@ A = 0, V = 1.5176, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 28, + index = 27, label = "cyclopropane", molecule = "C1CC1", solute = SoluteData( @@ -560,16 +559,16 @@ A = 0, V = 0.4227, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 29, + index = 28, label = "cyclopentane", molecule = "C1CCCC1", solute = SoluteData( @@ -580,16 +579,16 @@ A = 0, V = 0.7045, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 30, + index = 29, label = "methylcyclopentane", molecule = "CC1CCCC1", solute = SoluteData( @@ -600,16 +599,16 @@ A = 0, V = 0.8454, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 31, + index = 30, label = "n-propylcyclopentane", molecule = "CCCC1CCCC1", solute = SoluteData( @@ -620,16 +619,16 @@ A = 0, V = 1.272, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 32, + index = 31, label = "cyclohexane", molecule = "C1CCCCC1", solute = SoluteData( @@ -640,16 +639,16 @@ A = 0, V = 0.8454, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 33, + index = 32, label = "methylcyclohexane", molecule = "CC1CCCCC1", solute = SoluteData( @@ -660,16 +659,16 @@ A = 0, V = 0.9863, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 34, + index = 33, label = "1,2-dimethylcyclohexane", molecule = "CC1CCCCC1C", solute = SoluteData( @@ -680,16 +679,16 @@ A = 0, V = 1.272, ), - shortDesc = u"""E, L values are the average of those for cis and trans isomers.""", - longDesc = -u""" + shortDesc = """E, L values are the average of those for cis and trans isomers.""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 35, + index = 34, label = "ethene", molecule = "C=C", solute = SoluteData( @@ -700,16 +699,16 @@ A = 0, V = 0.3474, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 36, + index = 35, label = "propene", molecule = "C=CC", solute = SoluteData( @@ -720,16 +719,16 @@ A = 0, V = 0.4883, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 37, + index = 36, label = "1-butene", molecule = "C=CCC", solute = SoluteData( @@ -740,16 +739,16 @@ A = 0, V = 0.6292, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 38, + index = 37, label = "1-pentene", molecule = "C=CCCC", solute = SoluteData( @@ -760,16 +759,16 @@ A = 0, V = 0.7701, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 39, + index = 38, label = "2-pentene", molecule = "CC=CCC", solute = SoluteData( @@ -780,16 +779,16 @@ A = 0, V = 0.7701, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 40, + index = 39, label = "3-methylbut-1-ene", molecule = "C=CC(C)C", solute = SoluteData( @@ -800,16 +799,16 @@ A = 0, V = 0.7701, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 41, + index = 40, label = "2-methylbut-2-ene", molecule = "CC=C(C)C", solute = SoluteData( @@ -820,16 +819,16 @@ A = 0, V = 0.7701, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 42, + index = 41, label = "1-hexene", molecule = "C=CCCCC", solute = SoluteData( @@ -840,16 +839,16 @@ A = 0, V = 0.911, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 43, + index = 42, label = "2-methylpent-1-ene", molecule = "C=C(C)CCC", solute = SoluteData( @@ -860,16 +859,16 @@ A = 0, V = 0.911, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 44, + index = 43, label = "1-heptene", molecule = "C=CCCCCC", solute = SoluteData( @@ -880,16 +879,16 @@ A = 0, V = 1.0519, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 45, + index = 44, label = "1-octene", molecule = "C=CCCCCCC", solute = SoluteData( @@ -900,16 +899,16 @@ A = 0, V = 1.1928, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 46, + index = 45, label = "1-nonene", molecule = "C=CCCCCCCC", solute = SoluteData( @@ -920,16 +919,16 @@ A = 0, V = 1.3337, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 47, + index = 46, label = "1,3-butadiene", molecule = "C=CC=C", solute = SoluteData( @@ -940,16 +939,16 @@ A = 0, V = 0.5862, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 48, + index = 47, label = "2-methylbuta-1,3-diene", molecule = "C=CC(=C)C", solute = SoluteData( @@ -960,16 +959,16 @@ A = 0, V = 0.7271, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 49, + index = 48, label = "2,3-dimethylbuta-1,3-diene", molecule = "C=C(C)C(=C)C", solute = SoluteData( @@ -980,16 +979,16 @@ A = 0, V = 0.868, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 50, + index = 49, label = "cyclopentene", molecule = "C1=CCCC1", solute = SoluteData( @@ -1000,16 +999,16 @@ A = 0, V = 0.6615, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 51, + index = 50, label = "cyclohexene", molecule = "C1=CCCCC1", solute = SoluteData( @@ -1020,16 +1019,16 @@ A = 0, V = 0.8024, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 52, + index = 51, label = "1-methylcyclohexene", molecule = "CC1=CCCCC1", solute = SoluteData( @@ -1040,16 +1039,16 @@ A = 0, V = 0.9433, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 53, + index = 52, label = "cyclohepta-1,3,5-triene", molecule = "C1=CC=CCC=C1", solute = SoluteData( @@ -1060,16 +1059,16 @@ A = 0, V = 0.8573, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 54, + index = 53, label = "propyne", molecule = "C#CC", solute = SoluteData( @@ -1080,16 +1079,16 @@ A = 0.13, V = 0.4453, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 55, + index = 54, label = "but-1-yne", molecule = "C#CCC", solute = SoluteData( @@ -1100,16 +1099,16 @@ A = 0.13, V = 0.5862, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 56, + index = 55, label = "pent-1-yne", molecule = "C#CCCC", solute = SoluteData( @@ -1120,16 +1119,16 @@ A = 0.13, V = 0.7271, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 57, + index = 56, label = "hex-1-yne", molecule = "C#CCCCC", solute = SoluteData( @@ -1140,16 +1139,16 @@ A = 0.13, V = 0.868, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 58, + index = 57, label = "hept-1-yne", molecule = "C#CCCCCC", solute = SoluteData( @@ -1160,16 +1159,16 @@ A = 0.13, V = 1.0089, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 59, + index = 58, label = "oct-1-yne", molecule = "C#CCCCCCC", solute = SoluteData( @@ -1180,16 +1179,16 @@ A = 0.13, V = 1.1498, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 60, + index = 59, label = "diethylether", molecule = "CCOCC", solute = SoluteData( @@ -1200,16 +1199,16 @@ A = 0, V = 0.7309, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 61, + index = 60, label = "di-n-propyl ether", molecule = "CCCOCCC", solute = SoluteData( @@ -1220,16 +1219,16 @@ A = 0, V = 1.0127, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 62, + index = 61, label = "diisopropyl ether", molecule = "CC(C)OC(C)C", solute = SoluteData( @@ -1240,16 +1239,16 @@ A = 0, V = 1.0127, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 63, + index = 62, label = "di-n-butyl ether", molecule = "CCCCOCCCC", solute = SoluteData( @@ -1260,16 +1259,16 @@ A = 0, V = 1.2945, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 64, + index = 63, label = "tetrahydrofuran", molecule = "C1CCOC1", solute = SoluteData( @@ -1280,16 +1279,16 @@ A = 0, V = 0.6223, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 65, + index = 64, label = "2-methyltetrahydrofuran", molecule = "CC1CCCO1", solute = SoluteData( @@ -1300,16 +1299,16 @@ A = 0, V = 0.7632, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 66, + index = 65, label = "2,5-dimethyltetrahydrofuran", molecule = "CC1CCC(C)O1", solute = SoluteData( @@ -1320,16 +1319,16 @@ A = 0, V = 0.9041, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 67, + index = 66, label = "tetrahydropyran", molecule = "C1CCOCC1", solute = SoluteData( @@ -1340,16 +1339,16 @@ A = 0, V = 0.8288, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 68, + index = 67, label = "1,4-dioxane", molecule = "C1COCCO1", solute = SoluteData( @@ -1360,16 +1359,16 @@ A = 0, V = 0.681, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 69, + index = 68, label = "formaldehyde", molecule = "C=O", solute = SoluteData( @@ -1380,16 +1379,16 @@ A = 0, V = 0.2652, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 70, + index = 69, label = "acetaldehyde", molecule = "CC=O", solute = SoluteData( @@ -1400,16 +1399,16 @@ A = 0, V = 0.4061, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 71, + index = 70, label = "propionaldehyde", molecule = "CCC=O", solute = SoluteData( @@ -1420,16 +1419,16 @@ A = 0, V = 0.547, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 72, + index = 71, label = "butyraldehyde", molecule = "CCCC=O", solute = SoluteData( @@ -1440,16 +1439,16 @@ A = 0, V = 0.6879, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 73, + index = 72, label = "isobutyraldehyde", molecule = "CC(C)C=O", solute = SoluteData( @@ -1460,16 +1459,16 @@ A = 0, V = 0.6879, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 74, + index = 73, label = "pentanal", molecule = "CCCCC=O", solute = SoluteData( @@ -1480,16 +1479,16 @@ A = 0, V = 0.8288, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 75, + index = 74, label = "hexanal", molecule = "CCCCCC=O", solute = SoluteData( @@ -1500,16 +1499,16 @@ A = 0, V = 0.9697, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 76, + index = 75, label = "heptanal", molecule = "CCCCCCC=O", solute = SoluteData( @@ -1520,16 +1519,16 @@ A = 0, V = 1.1106, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 77, + index = 76, label = "octanal", molecule = "CCCCCCCC=O", solute = SoluteData( @@ -1540,16 +1539,16 @@ A = 0, V = 1.2515, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 78, + index = 77, label = "nonanal", molecule = "CCCCCCCCC=O", solute = SoluteData( @@ -1560,16 +1559,16 @@ A = 0, V = 1.3924, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 79, + index = 78, label = "but-2-enal", molecule = "CC=CC=O", solute = SoluteData( @@ -1580,16 +1579,16 @@ A = 0, V = 0.6449, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 80, + index = 79, label = "hex-2-enal", molecule = "CCCC=CC=O", solute = SoluteData( @@ -1600,16 +1599,16 @@ A = 0, V = 0.786, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 81, + index = 80, label = "propanone", molecule = "CC(C)=O", solute = SoluteData( @@ -1620,16 +1619,16 @@ A = 0.04, V = 0.547, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 82, + index = 81, label = "butanone", molecule = "CCC(C)=O", solute = SoluteData( @@ -1640,16 +1639,16 @@ A = 0, V = 0.6879, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 83, + index = 82, label = "pentan-2-one", molecule = "CCCC(C)=O", solute = SoluteData( @@ -1660,16 +1659,16 @@ A = 0, V = 0.8288, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 84, + index = 83, label = "pentan-3-one", molecule = "CCC(=O)CC", solute = SoluteData( @@ -1680,16 +1679,16 @@ A = 0, V = 0.8288, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 85, + index = 84, label = "3-methylbutan-2-one", molecule = "CC(=O)C(C)C", solute = SoluteData( @@ -1700,16 +1699,16 @@ A = 0, V = 0.8288, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 86, + index = 85, label = "hexan-2-one", molecule = "CCCCC(C)=O", solute = SoluteData( @@ -1720,16 +1719,16 @@ A = 0, V = 0.9676, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 87, + index = 86, label = "4-methylpentan-2-one", molecule = "CC(=O)CC(C)C", solute = SoluteData( @@ -1740,16 +1739,16 @@ A = 0, V = 0.9676, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 88, + index = 87, label = "heptan-2-one", molecule = "CCCCCC(C)=O", solute = SoluteData( @@ -1760,16 +1759,16 @@ A = 0, V = 1.1106, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 89, + index = 88, label = "heptan-4-one", molecule = "CCCC(=O)CCC", solute = SoluteData( @@ -1780,16 +1779,16 @@ A = 0, V = 1.1106, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 90, + index = 89, label = "octan-2-one", molecule = "CCCCCCC(C)=O", solute = SoluteData( @@ -1800,16 +1799,16 @@ A = 0, V = 1.2515, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 91, + index = 90, label = "nonan-2-one", molecule = "CCCCCCCC(C)=O", solute = SoluteData( @@ -1820,16 +1819,16 @@ A = 0, V = 1.3924, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 92, + index = 91, label = "nonan-5-one", molecule = "CCCCC(=O)CCCC", solute = SoluteData( @@ -1840,16 +1839,16 @@ A = 0, V = 1.3924, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 93, + index = 92, label = "decan-2-one", molecule = "CCCCCCCCC(C)=O", solute = SoluteData( @@ -1860,16 +1859,16 @@ A = 0, V = 1.5333, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 94, + index = 93, label = "undecan-2-one", molecule = "CCCCCCCCCC(C)=O", solute = SoluteData( @@ -1880,16 +1879,16 @@ A = 0, V = 1.6742, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 95, + index = 94, label = "cyclopentanone", molecule = "O=C1CCCC1", solute = SoluteData( @@ -1900,16 +1899,16 @@ A = 0, V = 0.7202, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 96, + index = 95, label = "cyclohexanone", molecule = "O=C1CCCCC1", solute = SoluteData( @@ -1920,16 +1919,16 @@ A = 0, V = 0.8611, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 97, + index = 96, label = "methyl formate", molecule = "COC=O", solute = SoluteData( @@ -1940,16 +1939,16 @@ A = 0, V = 0.4648, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 98, + index = 97, label = "ethyl formate", molecule = "CCOC=O", solute = SoluteData( @@ -1960,16 +1959,16 @@ A = 0, V = 0.6057, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 99, + index = 98, label = "n-propyl formate", molecule = "CCCOC=O", solute = SoluteData( @@ -1980,16 +1979,16 @@ A = 0, V = 0.7466, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 100, + index = 99, label = "isopropyl formate", molecule = "CC(C)OC=O", solute = SoluteData( @@ -2000,16 +1999,16 @@ A = 0, V = 0.7466, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 101, + index = 100, label = "isobutyl formate", molecule = "CC(C)COC=O", solute = SoluteData( @@ -2020,16 +2019,16 @@ A = 0, V = 0.8875, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 102, + index = 101, label = "isoamyl formate", molecule = "CC(C)CCOC=O", solute = SoluteData( @@ -2040,16 +2039,16 @@ A = 0, V = 1.0284, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 103, + index = 102, label = "methyl acetate", molecule = "COC(C)=O", solute = SoluteData( @@ -2060,16 +2059,16 @@ A = 0, V = 0.6057, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 104, + index = 103, label = "ethyl acetate", molecule = "CCOC(C)=O", solute = SoluteData( @@ -2080,16 +2079,16 @@ A = 0, V = 0.7466, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 105, + index = 104, label = "n-propyl acetate", molecule = "CCCOC(C)=O", solute = SoluteData( @@ -2100,16 +2099,16 @@ A = 0, V = 0.8875, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 106, + index = 105, label = "isopropyl acetate", molecule = "CC(=O)OC(C)C", solute = SoluteData( @@ -2120,16 +2119,16 @@ A = 0, V = 0.8875, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 107, + index = 106, label = "n-butyl acetate", molecule = "CCCCOC(C)=O", solute = SoluteData( @@ -2140,16 +2139,16 @@ A = 0, V = 1.0284, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 108, + index = 107, label = "isobutyl acetate", molecule = "CC(=O)OCC(C)C", solute = SoluteData( @@ -2160,16 +2159,16 @@ A = 0, V = 1.0284, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 109, + index = 108, label = "n-pentyl acetate", molecule = "CCCCCOC(C)=O", solute = SoluteData( @@ -2180,16 +2179,16 @@ A = 0, V = 1.1693, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 110, + index = 109, label = "isoamyl acetate", molecule = "CC(=O)OCCC(C)C", solute = SoluteData( @@ -2200,16 +2199,16 @@ A = 0, V = 1.1693, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 111, + index = 110, label = "n-hexyl acetate", molecule = "CCCCCCOC(C)=O", solute = SoluteData( @@ -2220,16 +2219,16 @@ A = 0, V = 1.3102, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 112, + index = 111, label = "methyl propanoate", molecule = "CCC(=O)OC", solute = SoluteData( @@ -2240,16 +2239,16 @@ A = 0, V = 0.7466, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 113, + index = 112, label = "ethyl propanoate", molecule = "CCOC(=O)CC", solute = SoluteData( @@ -2260,16 +2259,16 @@ A = 0, V = 0.8875, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 114, + index = 113, label = "n-propyl propanoate", molecule = "CCCOC(=O)CC", solute = SoluteData( @@ -2280,16 +2279,16 @@ A = 0, V = 1.0284, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 115, + index = 114, label = "n-pentyl propanoate", molecule = "CCCCCOC(=O)CC", solute = SoluteData( @@ -2300,16 +2299,16 @@ A = 0, V = 1.3102, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 116, + index = 115, label = "methyl butanoate", molecule = "CCCC(=O)OC", solute = SoluteData( @@ -2320,16 +2319,16 @@ A = 0, V = 0.8875, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 117, + index = 116, label = "ethyl butanoate", molecule = "CCCC(=O)OCC", solute = SoluteData( @@ -2340,16 +2339,16 @@ A = 0, V = 1.0284, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 118, + index = 117, label = "n-propyl butanoate", molecule = "CCCOC(=O)CCC", solute = SoluteData( @@ -2360,16 +2359,16 @@ A = 0, V = 1.1693, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 119, + index = 118, label = "methyl pentanoate", molecule = "CCCCC(=O)OC", solute = SoluteData( @@ -2380,16 +2379,16 @@ A = 0, V = 1.0284, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 120, + index = 119, label = "ethyl pentanoate", molecule = "CCCCC(=O)OCC", solute = SoluteData( @@ -2400,16 +2399,16 @@ A = 0, V = 1.1693, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 121, + index = 120, label = "methyl hexanoate", molecule = "CCCCCC(=O)OC", solute = SoluteData( @@ -2420,16 +2419,16 @@ A = 0, V = 1.1693, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 122, + index = 121, label = "ethyl hexanoate", molecule = "CCCCCC(=O)OCC", solute = SoluteData( @@ -2440,16 +2439,16 @@ A = 0, V = 1.3102, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 123, + index = 122, label = "isobutyl isobutanoate", molecule = "CC(C)COC(=O)C(C)C", solute = SoluteData( @@ -2460,16 +2459,16 @@ A = 0, V = 1.3102, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 124, + index = 123, label = "acetic acid", molecule = "CC(=O)O", solute = SoluteData( @@ -2480,16 +2479,16 @@ A = 0.61, V = 0.4648, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 125, + index = 124, label = "propanoic acid", molecule = "CCC(=O)O", solute = SoluteData( @@ -2500,16 +2499,16 @@ A = 0.6, V = 0.6057, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 126, + index = 125, label = "butanoic acid", molecule = "CCCC(=O)O", solute = SoluteData( @@ -2520,16 +2519,16 @@ A = 0.6, V = 0.7466, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 127, + index = 126, label = "pentanoic acid", molecule = "CCCCC(=O)O", solute = SoluteData( @@ -2540,16 +2539,16 @@ A = 0.6, V = 0.8875, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 128, + index = 127, label = "3-methylbutanoic acid", molecule = "CC(C)CC(=O)O", solute = SoluteData( @@ -2560,16 +2559,16 @@ A = 0.6, V = 0.8875, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 129, + index = 128, label = "hexanoic acid", molecule = "CCCCCC(=O)O", solute = SoluteData( @@ -2580,16 +2579,16 @@ A = 0.6, V = 1.0284, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 130, + index = 129, label = "water", molecule = "O", solute = SoluteData( @@ -2600,16 +2599,16 @@ A = 0.82, V = 0.1673, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 131, + index = 130, label = "methanol", molecule = "CO", solute = SoluteData( @@ -2620,16 +2619,16 @@ A = 0.43, V = 0.3082, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 132, + index = 131, label = "ethanol", molecule = "CCO", solute = SoluteData( @@ -2640,16 +2639,16 @@ A = 0.37, V = 0.4491, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 133, + index = 132, label = "propan-1-ol", molecule = "CCCO", solute = SoluteData( @@ -2660,16 +2659,16 @@ A = 0.37, V = 0.59, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 134, + index = 133, label = "propan-2-ol", molecule = "CC(C)O", solute = SoluteData( @@ -2680,16 +2679,16 @@ A = 0.33, V = 0.59, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 135, + index = 134, label = "butan-1-ol", molecule = "CCCCO", solute = SoluteData( @@ -2700,16 +2699,16 @@ A = 0.37, V = 0.7309, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 136, + index = 135, label = "2-methylpropan-1-ol", molecule = "CC(C)CO", solute = SoluteData( @@ -2720,16 +2719,16 @@ A = 0.37, V = 0.7309, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 137, + index = 136, label = "butan-2-ol", molecule = "CCC(C)O", solute = SoluteData( @@ -2740,16 +2739,16 @@ A = 0.33, V = 0.7309, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 138, + index = 137, label = "2-methylpropan-2-ol", molecule = "CC(C)(C)O", solute = SoluteData( @@ -2760,16 +2759,16 @@ A = 0.31, V = 0.7309, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 139, + index = 138, label = "pentan-1-ol", molecule = "CCCCCO", solute = SoluteData( @@ -2780,16 +2779,16 @@ A = 0.37, V = 0.8718, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 140, + index = 139, label = "pentan-2-ol", molecule = "CCCC(C)O", solute = SoluteData( @@ -2800,16 +2799,16 @@ A = 0.33, V = 0.8718, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 141, + index = 140, label = "pentan-3-ol", molecule = "CCC(O)CC", solute = SoluteData( @@ -2820,16 +2819,16 @@ A = 0.33, V = 0.8718, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 142, + index = 141, label = "2-methylbutan-1-ol", molecule = "CCC(C)CO", solute = SoluteData( @@ -2840,16 +2839,16 @@ A = 0.37, V = 0.8718, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 143, + index = 142, label = "3-methylbutan-1-ol", molecule = "CC(C)CCO", solute = SoluteData( @@ -2860,16 +2859,16 @@ A = 0.37, V = 0.8718, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 144, + index = 143, label = "2-methylbutan-2-ol", molecule = "CCC(C)(C)O", solute = SoluteData( @@ -2880,16 +2879,16 @@ A = 0.31, V = 0.8718, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 145, + index = 144, label = "hexan-1-ol", molecule = "CCCCCCO", solute = SoluteData( @@ -2900,16 +2899,16 @@ A = 0.37, V = 1.0127, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 146, + index = 145, label = "hexan-3-ol", molecule = "CCCC(O)CC", solute = SoluteData( @@ -2920,16 +2919,16 @@ A = 0.33, V = 1.0127, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 147, + index = 146, label = "2-methylpentan-2-ol", molecule = "CCCC(C)(C)O", solute = SoluteData( @@ -2940,16 +2939,16 @@ A = 0.31, V = 1.0127, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From Abarahm et al., J. Chem. Soc., Perkin Trans. 2, 1994, 1777-1791, DOI: 10.1039/P29940001777 """, ) entry( - index = 148, + index = 147, label = "Ar", molecule = "[Ar]", solute = SoluteData( @@ -2960,15 +2959,15 @@ A = 0.0, V = 0.19, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 149, + index = 148, label = "Ne", molecule = "[Ne]", solute = SoluteData( @@ -2979,15 +2978,15 @@ A = 0.0, V = 0.085, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 150, + index = 149, label = "He", molecule = "[He]", solute = SoluteData( @@ -2998,28 +2997,28 @@ A = 0.0, V = 0.068, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 151, + index = 150, label = "N2", molecule = "N#N", solute = SoluteData( S = 0.0, - B = 0.00, - E = 0.00, + B = 0.0, + E = 0.0, L = -0.978, - A = 0.00, - V = 0.2222 + A = 0.0, + V = 0.2222, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" Michael H. Abraham,a Andreas M. Zissimos, a and William E. Acree, Jr. Phys. Chem. Chem. Phys., 2001,3, 3732-3736 DOI: 10.1039/B104682A @@ -3027,48 +3026,47 @@ ) entry( - index = 152, + index = 151, label = "O2", molecule = "[O][O]", solute = SoluteData( S = 0.0, - B = 0.00, - E = 0.00, + B = 0.0, + E = 0.0, L = -0.723, - A = 0.00, - V = 0.1830 + A = 0.0, + V = 0.183, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" Michael H. Abraham,a Andreas M. Zissimos, a and William E. Acree, Jr. Phys. Chem. Chem. Phys., 2001,3, 3732-3736 -DOI: 10.1039/B104682A +DOI: 10.1039/B104682A """, ) entry( - index = 153, + index = 152, label = "3-Chloropropan-1-ol", molecule = "OCCCCl", solute = SoluteData( S = 0.71, - B = 0.50, + B = 0.5, E = 0.407, L = 2.651, - A = 0.40, - V = 0.7124 + A = 0.4, + V = 0.7124, ), - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) - entry( - index = 154, + index = 153, label = "hydrogen", molecule = "[H][H]", solute = SoluteData( @@ -3079,15 +3077,15 @@ A = 0.0, V = 0.1086, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 155, + index = 154, label = "ozone", molecule = "[O-][O+]=O", solute = SoluteData( @@ -3098,15 +3096,15 @@ A = 0.09, V = 0.2417, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 156, + index = 155, label = "nitrous oxide", molecule = "[N-]=[N+]=O", solute = SoluteData( @@ -3117,15 +3115,15 @@ A = 0.0, V = 0.2809, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 157, + index = 156, label = "nitric oxide", molecule = "[N]=O", solute = SoluteData( @@ -3136,15 +3134,15 @@ A = 0.0, V = 0.2026, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 158, + index = 157, label = "carbon monoxide", molecule = "[C-]#[O+]", solute = SoluteData( @@ -3155,17 +3153,17 @@ A = 0.0, V = 0.222, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 159, + index = 158, label = "carbon dioxide", - molecule = "C(=O)=O", + molecule = "O=C=O", solute = SoluteData( S = 0.28, B = 0.1, @@ -3174,15 +3172,15 @@ A = 0.05, V = 0.2809, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 160, + index = 159, label = "hydrogen peroxide", molecule = "OO", solute = SoluteData( @@ -3193,15 +3191,15 @@ A = 0.78, V = 0.226, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 161, + index = 160, label = "sulfur dioxide", molecule = "O=S=O", solute = SoluteData( @@ -3212,17 +3210,17 @@ A = 0.28, V = 0.3465, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 162, + index = 161, label = "carbonoxysulfide", - molecule = "C(=O)=S", + molecule = "O=C=S", solute = SoluteData( S = 0.28, B = 0.0, @@ -3231,17 +3229,17 @@ A = 0.0, V = 0.3857, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 163, + index = 162, label = "chlorine", - molecule = "ClCl", + molecule = "[Cl][Cl]", solute = SoluteData( S = 0.32, B = 0.0, @@ -3250,15 +3248,15 @@ A = 0.1, V = 0.3534, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 164, + index = 163, label = "bromine", molecule = "BrBr", solute = SoluteData( @@ -3269,17 +3267,17 @@ A = 0.18, V = 0.4586, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 165, + index = 164, label = "iodine", - molecule = "II", + molecule = "[I][I]", solute = SoluteData( S = 0.63, B = 0.0, @@ -3288,15 +3286,15 @@ A = 0.28, V = 0.625, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 166, + index = 165, label = "hydrazine", molecule = "NN", solute = SoluteData( @@ -3307,17 +3305,17 @@ A = 0.39, V = 0.3082, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 167, + index = 166, label = "nitrogen trifluoride", - molecule = "N(F)(F)F", + molecule = "FN(F)F", solute = SoluteData( S = -0.2, B = 0.0, @@ -3326,17 +3324,17 @@ A = 0.0, V = 0.2615, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 168, + index = 167, label = "dinitrogen tetrafluoride", - molecule = "N(N(F)F)(F)F", + molecule = "FN(N(F)F)F", solute = SoluteData( S = -0.15, B = 0.0, @@ -3345,15 +3343,15 @@ A = 0.0, V = 0.379, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 169, + index = 168, label = "phosphine", molecule = "P", solute = SoluteData( @@ -3364,17 +3362,17 @@ A = 0.0, V = 0.3132, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 170, + index = 169, label = "nitrosylchloride", - molecule = "N(=O)Cl", + molecule = "ClN=O", solute = SoluteData( S = 0.38, B = 0.21, @@ -3383,15 +3381,15 @@ A = 0.1, V = 0.3465, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 171, + index = 170, label = "hydrogen chloride", molecule = "Cl", solute = SoluteData( @@ -3402,15 +3400,15 @@ A = 0.467, V = 0.231, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 172, + index = 171, label = "hydrogen bromide", molecule = "Br", solute = SoluteData( @@ -3421,15 +3419,15 @@ A = 0.373, V = 0.2836, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 173, + index = 172, label = "hydrogen iodide", molecule = "I", solute = SoluteData( @@ -3440,15 +3438,15 @@ A = 0.255, V = 0.3668, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 174, + index = 173, label = "hydrogen cyanide", molecule = "C#N", solute = SoluteData( @@ -3459,17 +3457,17 @@ A = 0.38, V = 0.2633, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 175, + index = 174, label = "hydrazoic acid", - molecule = "N=[N+]=[N-]", + molecule = "[N-]=[N+]=N", solute = SoluteData( S = 0.78, B = 0.0, @@ -3478,15 +3476,15 @@ A = 0.45, V = 0.322, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 176, + index = 175, label = "ethyne", molecule = "C#C", solute = SoluteData( @@ -3497,15 +3495,15 @@ A = 0.0, V = 0.3044, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 177, + index = 176, label = "fluoromethane", molecule = "CF", solute = SoluteData( @@ -3516,15 +3514,15 @@ A = 0.0, V = 0.2672, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 178, + index = 177, label = "fluoroethane", molecule = "CCF", solute = SoluteData( @@ -3535,15 +3533,15 @@ A = 0.0, V = 0.4081, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 179, + index = 178, label = "1,1-difluoroethane", molecule = "CC(F)F", solute = SoluteData( @@ -3554,15 +3552,15 @@ A = 0.03, V = 0.4258, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 180, + index = 179, label = "1,1,1-trifluoroethane", molecule = "CC(F)(F)F", solute = SoluteData( @@ -3573,17 +3571,17 @@ A = 0.0, V = 0.4435, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 181, + index = 180, label = "1,1,2-trifluoroethane", - molecule = "C(C(F)F)F", + molecule = "FCC(F)F", solute = SoluteData( S = 0.3, B = 0.12, @@ -3592,17 +3590,17 @@ A = 0.16, V = 0.4435, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 182, + index = 181, label = "1,1,1,2-tetrafluoroethane", - molecule = "C(C(F)(F)F)F", + molecule = "FCC(F)(F)F", solute = SoluteData( S = 0.45, B = 0.0, @@ -3611,17 +3609,17 @@ A = 0.06, V = 0.4612, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 183, + index = 182, label = "1,1,2,2-tetrafluoroethane", - molecule = "C(C(F)F)(F)F", + molecule = "FC(F)C(F)F", solute = SoluteData( S = 0.24, B = 0.12, @@ -3630,17 +3628,17 @@ A = 0.1, V = 0.4612, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 184, + index = 183, label = "pentafluoroethane", - molecule = "C(C(F)(F)F)(F)F", + molecule = "FC(F)C(F)(F)F", solute = SoluteData( S = 0.12, B = 0.0, @@ -3649,17 +3647,17 @@ A = 0.12, V = 0.4789, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 185, + index = 184, label = "difluoromethane", - molecule = "C(F)F", + molecule = "FCF", solute = SoluteData( S = 0.54, B = 0.04, @@ -3668,17 +3666,17 @@ A = 0.03, V = 0.2849, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 186, + index = 185, label = "trifluoromethane", - molecule = "C(F)(F)F", + molecule = "FC(F)F", solute = SoluteData( S = 0.32, B = 0.0, @@ -3687,17 +3685,17 @@ A = 0.06, V = 0.3026, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 187, + index = 186, label = "tetrafluoromethane", - molecule = "C(F)(F)(F)F", + molecule = "FC(F)(F)F", solute = SoluteData( S = -0.23, B = 0.0, @@ -3706,17 +3704,17 @@ A = 0.0, V = 0.3203, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 188, + index = 187, label = "hexafluoroethane", - molecule = "C(C(F)(F)F)(F)(F)F", + molecule = "FC(F)(F)C(F)(F)F", solute = SoluteData( S = -0.4, B = 0.0, @@ -3725,15 +3723,15 @@ A = 0.0, V = 0.4966, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 189, + index = 188, label = "fluoroethene", molecule = "C=CF", solute = SoluteData( @@ -3744,15 +3742,15 @@ A = 0.0, V = 0.3651, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 190, + index = 189, label = "1,1-difluoroethene", molecule = "C=C(F)F", solute = SoluteData( @@ -3763,15 +3761,15 @@ A = 0.0, V = 0.3828, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 191, + index = 190, label = "chloromethane", molecule = "CCl", solute = SoluteData( @@ -3782,17 +3780,17 @@ A = 0.0, V = 0.3719, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 192, + index = 191, label = "dichloromethane", - molecule = "C(Cl)Cl", + molecule = "ClCCl", solute = SoluteData( S = 0.58, B = 0.05, @@ -3801,17 +3799,17 @@ A = 0.12, V = 0.4943, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 193, + index = 192, label = "trichloromethane", - molecule = "C(Cl)(Cl)Cl", + molecule = "ClC(Cl)Cl", solute = SoluteData( S = 0.49, B = 0.04, @@ -3820,17 +3818,17 @@ A = 0.15, V = 0.6167, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 194, + index = 193, label = "tetrachloromethane", - molecule = "C(Cl)(Cl)(Cl)Cl", + molecule = "ClC(Cl)(Cl)Cl", solute = SoluteData( S = 0.38, B = 0.0, @@ -3839,15 +3837,15 @@ A = 0.0, V = 0.7391, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 195, + index = 194, label = "chloroethane", molecule = "CCCl", solute = SoluteData( @@ -3858,15 +3856,15 @@ A = 0.0, V = 0.5128, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 196, + index = 195, label = "1,1-dichloroethane", molecule = "CC(Cl)Cl", solute = SoluteData( @@ -3877,17 +3875,17 @@ A = 0.07, V = 0.6352, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 197, + index = 196, label = "1,2-dichloroethane", - molecule = "C(CCl)Cl", + molecule = "ClCCCl", solute = SoluteData( S = 0.71, B = 0.09, @@ -3896,15 +3894,15 @@ A = 0.09, V = 0.6352, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 198, + index = 197, label = "1,1,1-trichloroethane", molecule = "CC(Cl)(Cl)Cl", solute = SoluteData( @@ -3915,17 +3913,17 @@ A = 0.0, V = 0.7576, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 199, + index = 198, label = "1,1,2-trichloroethane", - molecule = "C(C(Cl)Cl)Cl", + molecule = "ClCC(Cl)Cl", solute = SoluteData( S = 0.68, B = 0.13, @@ -3934,17 +3932,17 @@ A = 0.13, V = 0.7576, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 200, + index = 199, label = "1,1,2,2-tetrachloroethane", - molecule = "C(C(Cl)Cl)(Cl)Cl", + molecule = "ClC(Cl)C(Cl)Cl", solute = SoluteData( S = 0.76, B = 0.12, @@ -3953,17 +3951,17 @@ A = 0.16, V = 0.88, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 201, + index = 200, label = "1,1,1,2-tetrachloroethane", - molecule = "C(C(Cl)(Cl)Cl)Cl", + molecule = "ClCC(Cl)(Cl)Cl", solute = SoluteData( S = 0.63, B = 0.08, @@ -3972,17 +3970,17 @@ A = 0.1, V = 0.88, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 202, + index = 201, label = "pentachloroethane", - molecule = "C(C(Cl)(Cl)Cl)(Cl)Cl", + molecule = "ClC(Cl)C(Cl)(Cl)Cl", solute = SoluteData( S = 0.66, B = 0.06, @@ -3991,17 +3989,17 @@ A = 0.17, V = 1.0024, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 203, + index = 202, label = "hexachloroethane", - molecule = "C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl", + molecule = "ClC(Cl)(Cl)C(Cl)(Cl)Cl", solute = SoluteData( S = 0.68, B = 0.0, @@ -4010,17 +4008,17 @@ A = 0.0, V = 1.1248, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 204, + index = 203, label = "tetrafluoroethene", - molecule = "C(=C(F)F)(F)F", + molecule = "FC(F)=C(F)F", solute = SoluteData( S = -0.21, B = 0.14, @@ -4029,15 +4027,15 @@ A = 0.0, V = 0.4182, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 205, + index = 204, label = "chloroethene", molecule = "C=CCl", solute = SoluteData( @@ -4048,15 +4046,15 @@ A = 0.0, V = 0.4698, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 206, + index = 205, label = "1,1-dichloroethene", molecule = "C=C(Cl)Cl", solute = SoluteData( @@ -4067,17 +4065,17 @@ A = 0.0, V = 0.5922, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 207, + index = 206, label = "trans-1,2,-dichloroethene", - molecule = "C(=C/Cl)\Cl", + molecule = "ClC=CCl", solute = SoluteData( S = 0.41, B = 0.05, @@ -4086,17 +4084,17 @@ A = 0.09, V = 0.5922, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 208, + index = 207, label = "trichloroethene", - molecule = "C(=C(Cl)Cl)Cl", + molecule = "ClC=C(Cl)Cl", solute = SoluteData( S = 0.66, B = 0.01, @@ -4105,17 +4103,17 @@ A = 0.0, V = 0.7146, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 209, + index = 208, label = "tetrachloroethene", - molecule = "C(=C(Cl)Cl)(Cl)Cl", + molecule = "ClC(Cl)=C(Cl)Cl", solute = SoluteData( S = 0.44, B = 0.0, @@ -4124,15 +4122,15 @@ A = 0.0, V = 0.837, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 210, + index = 209, label = "bromomethane", molecule = "CBr", solute = SoluteData( @@ -4143,17 +4141,17 @@ A = 0.0, V = 0.4245, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 211, + index = 210, label = "dibromomethane", - molecule = "C(Br)Br", + molecule = "BrCBr", solute = SoluteData( S = 0.69, B = 0.07, @@ -4162,17 +4160,17 @@ A = 0.11, V = 0.5995, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 212, + index = 211, label = "tribromomethane", - molecule = "C(Br)(Br)Br", + molecule = "BrC(Br)Br", solute = SoluteData( S = 0.68, B = 0.06, @@ -4181,17 +4179,17 @@ A = 0.15, V = 0.7745, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 213, + index = 212, label = "tetrabromomethane", - molecule = "C(Br)(Br)(Br)Br", + molecule = "BrC(Br)(Br)Br", solute = SoluteData( S = 0.94, B = 0.0, @@ -4200,15 +4198,15 @@ A = 0.0, V = 0.9495, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 214, + index = 213, label = "bromoethane", molecule = "CCBr", solute = SoluteData( @@ -4219,15 +4217,15 @@ A = 0.0, V = 0.5654, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 215, + index = 214, label = "1,1-dibromoethane", molecule = "CC(Br)Br", solute = SoluteData( @@ -4238,17 +4236,17 @@ A = 0.1, V = 0.7404, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 216, + index = 215, label = "1,2-dibromoethane", - molecule = "C(CBr)Br", + molecule = "BrCCBr", solute = SoluteData( S = 0.76, B = 0.17, @@ -4257,17 +4255,17 @@ A = 0.1, V = 0.7404, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 217, + index = 216, label = "1,1,2,2-tetrabromoethane", - molecule = "C(C(Br)Br)(Br)Br", + molecule = "BrC(Br)C(Br)Br", solute = SoluteData( S = 0.93, B = 0.24, @@ -4276,15 +4274,15 @@ A = 0.17, V = 1.0904, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 218, + index = 217, label = "bromoethene", molecule = "C=CBr", solute = SoluteData( @@ -4295,17 +4293,17 @@ A = 0.0, V = 0.5224, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 219, + index = 218, label = "trans-1,2-dibromoethene", - molecule = "C(=C/Br)\Br", + molecule = "BrC=CBr", solute = SoluteData( S = 0.53, B = 0.07, @@ -4314,15 +4312,15 @@ A = 0.09, V = 0.6974, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 220, + index = 219, label = "iodomethane", molecule = "CI", solute = SoluteData( @@ -4333,17 +4331,17 @@ A = 0.0, V = 0.5077, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 221, + index = 220, label = "diiodomethane", - molecule = "C(I)I", + molecule = "ICI", solute = SoluteData( S = 0.69, B = 0.17, @@ -4352,17 +4350,17 @@ A = 0.05, V = 0.7659, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 222, + index = 221, label = "triiodomethane", - molecule = "C(I)(I)I", + molecule = "IC(I)I", solute = SoluteData( S = 1.17, B = 0.26, @@ -4371,15 +4369,15 @@ A = 0.09, V = 1.0241, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 223, + index = 222, label = "iodoethane", molecule = "CCI", solute = SoluteData( @@ -4390,17 +4388,17 @@ A = 0.0, V = 0.6486, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 224, + index = 223, label = "fluorochloromethane", - molecule = "C(F)Cl", + molecule = "FCCl", solute = SoluteData( S = 0.61, B = 0.04, @@ -4409,17 +4407,17 @@ A = 0.07, V = 0.3896, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 225, + index = 224, label = "chlorobromomethane", - molecule = "C(Cl)Br", + molecule = "ClCBr", solute = SoluteData( S = 0.8, B = 0.06, @@ -4428,17 +4426,17 @@ A = 0.01, V = 0.5469, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 226, + index = 225, label = "chloroiodomethane", - molecule = "C(Cl)I", + molecule = "ClCI", solute = SoluteData( S = 0.66, B = 0.08, @@ -4447,17 +4445,17 @@ A = 0.13, V = 0.6301, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 227, + index = 226, label = "fluorochlorobromomethane", - molecule = "C(F)(Cl)Br", + molecule = "FC(Cl)Br", solute = SoluteData( S = 0.45, B = 0.07, @@ -4466,17 +4464,17 @@ A = 0.11, V = 0.5646, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 228, + index = 227, label = "fluorodichloromethane", - molecule = "C(F)(Cl)Cl", + molecule = "FC(Cl)Cl", solute = SoluteData( S = 0.39, B = 0.05, @@ -4485,17 +4483,17 @@ A = 0.15, V = 0.512, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 229, + index = 228, label = "difluorochloromethane", - molecule = "C(F)(F)Cl", + molecule = "FC(F)Cl", solute = SoluteData( S = 0.4, B = 0.01, @@ -4504,17 +4502,17 @@ A = 0.09, V = 0.4073, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 230, + index = 229, label = "fluorodibromomethane", - molecule = "C(F)(Br)Br", + molecule = "FC(Br)Br", solute = SoluteData( S = 0.7, B = 0.05, @@ -4523,17 +4521,17 @@ A = 0.15, V = 0.6172, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 231, + index = 230, label = "dichlorobromomethane", - molecule = "C(Cl)(Cl)Br", + molecule = "ClC(Cl)Br", solute = SoluteData( S = 0.69, B = 0.04, @@ -4542,17 +4540,17 @@ A = 0.1, V = 0.6693, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 232, + index = 231, label = "chlorodibromomethane", - molecule = "C(Cl)(Br)Br", + molecule = "ClC(Br)Br", solute = SoluteData( S = 0.68, B = 0.1, @@ -4561,17 +4559,17 @@ A = 0.12, V = 0.7219, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 233, + index = 232, label = "fluorotrichloromethane", - molecule = "C(F)(Cl)(Cl)Cl", + molecule = "FC(Cl)(Cl)Cl", solute = SoluteData( S = 0.23, B = 0.05, @@ -4580,17 +4578,17 @@ A = 0.0, V = 0.6344, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 234, + index = 233, label = "difluorodichloromethane", - molecule = "C(F)(F)(Cl)Cl", + molecule = "FC(F)(Cl)Cl", solute = SoluteData( S = 0.09, B = 0.02, @@ -4599,17 +4597,17 @@ A = 0.0, V = 0.5297, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 235, + index = 234, label = "trifluorochloromethane", - molecule = "C(F)(F)(F)Cl", + molecule = "FC(F)(F)Cl", solute = SoluteData( S = -0.08, B = 0.02, @@ -4618,17 +4616,17 @@ A = 0.0, V = 0.425, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 236, + index = 235, label = "difluorochlorobromomethane", - molecule = "C(F)(F)(Cl)Br", + molecule = "FC(F)(Cl)Br", solute = SoluteData( S = 0.25, B = 0.0, @@ -4637,17 +4635,17 @@ A = 0.0, V = 0.5823, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 237, + index = 236, label = "dibromodifluoromethane", - molecule = "C(F)(F)(Br)Br", + molecule = "FC(F)(Br)Br", solute = SoluteData( S = 0.36, B = 0.0, @@ -4656,17 +4654,17 @@ A = 0.0, V = 0.6349, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 238, + index = 237, label = "trifluorobromomethane", - molecule = "C(F)(F)(F)Br", + molecule = "FC(F)(F)Br", solute = SoluteData( S = -0.02, B = 0.01, @@ -4675,17 +4673,17 @@ A = 0.0, V = 0.4776, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 239, + index = 238, label = "bromotrichloromethane", - molecule = "C(Cl)(Cl)(Cl)Br", + molecule = "ClC(Cl)(Cl)Br", solute = SoluteData( S = 0.46, B = 0.0, @@ -4694,17 +4692,17 @@ A = 0.0, V = 0.7917, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 240, + index = 239, label = "1-fluoro-2-bromoethane", - molecule = "C(CBr)F", + molecule = "FCCBr", solute = SoluteData( S = 0.73, B = 0.14, @@ -4713,17 +4711,17 @@ A = 0.09, V = 0.5831, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 241, + index = 240, label = "1-chloro-2-bromoethane", - molecule = "C(CBr)Cl", + molecule = "ClCCBr", solute = SoluteData( S = 0.7, B = 0.09, @@ -4732,15 +4730,15 @@ A = 0.1, V = 0.6878, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 242, + index = 241, label = "1,1-difluoro-1-chloroethane", molecule = "CC(F)(F)Cl", solute = SoluteData( @@ -4751,17 +4749,17 @@ A = 0.0, V = 0.5482, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 243, + index = 242, label = "1,1-difluoro-2-chloroethane", - molecule = "C(C(F)F)Cl", + molecule = "FC(F)CCl", solute = SoluteData( S = 0.87, B = 0.04, @@ -4770,15 +4768,15 @@ A = 0.09, V = 0.5482, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 244, + index = 243, label = "1-fluoro-1,1-dichloroethane", molecule = "CC(F)(Cl)Cl", solute = SoluteData( @@ -4789,15 +4787,15 @@ A = 0.0, V = 0.6529, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 245, + index = 244, label = "1,2-difluoro-1,1,2-trichloroethane", molecule = "FC(Cl)C(F)(Cl)Cl", solute = SoluteData( @@ -4808,15 +4806,15 @@ A = 0.09, V = 0.793, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 246, + index = 245, label = "1,1-difluoro-1-bromo-2-chloroethane", molecule = "FC(F)(Br)CCl", solute = SoluteData( @@ -4827,17 +4825,17 @@ A = 0.0, V = 0.7232, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 247, + index = 246, label = "1,1-difluoro-1-chloro-2-bromoethane", - molecule = "C(C(F)(F)Cl)Br", + molecule = "FC(F)(Cl)CBr", solute = SoluteData( S = 0.5, B = 0.06, @@ -4846,17 +4844,17 @@ A = 0.0, V = 0.7232, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 248, + index = 247, label = "1,2-difluoro-1,2-dichloroethane", - molecule = "C(C(F)Cl)(F)Cl", + molecule = "FC(Cl)C(F)Cl", solute = SoluteData( S = 0.65, B = 0.08, @@ -4865,17 +4863,17 @@ A = 0.18, V = 0.6706, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 249, + index = 248, label = "1,1-difluoro-1,2-dichloroethane", - molecule = "C(C(F)(F)Cl)Cl", + molecule = "FC(F)(Cl)CCl", solute = SoluteData( S = 0.48, B = 0.05, @@ -4884,17 +4882,17 @@ A = 0.0, V = 0.6706, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 250, + index = 249, label = "1,1,1-trifluoro-2-chloroethane", - molecule = "C(C(F)(F)F)Cl", + molecule = "FC(F)(F)CCl", solute = SoluteData( S = 0.41, B = 0.06, @@ -4903,17 +4901,17 @@ A = 0.07, V = 0.5659, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 251, + index = 250, label = "1,1,2-trifluoro-1-chloroethane", - molecule = "C(C(F)(F)Cl)F", + molecule = "FCC(F)(F)Cl", solute = SoluteData( S = 0.35, B = 0.08, @@ -4922,17 +4920,17 @@ A = 0.06, V = 0.5659, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 252, + index = 251, label = "1,1,1-trifluoro-2,2-dibromoethane", - molecule = "C(C(F)(F)F)(Br)Br", + molecule = "FC(F)(F)C(Br)Br", solute = SoluteData( S = 0.56, B = 0.04, @@ -4941,17 +4939,17 @@ A = 0.12, V = 0.7935, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 253, + index = 252, label = "1,1,1-trifluoro-2,2-dichloroethane", - molecule = "C(C(F)(F)F)(Cl)Cl", + molecule = "FC(F)(F)C(Cl)Cl", solute = SoluteData( S = 0.24, B = 0.03, @@ -4960,17 +4958,17 @@ A = 0.13, V = 0.6883, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 254, + index = 253, label = "1,1,2-trifluoro-1,2-dichloroethane", - molecule = "C(C(F)(F)Cl)(F)Cl", + molecule = "FC(Cl)C(F)(F)Cl", solute = SoluteData( S = 0.37, B = 0.03, @@ -4979,17 +4977,17 @@ A = 0.09, V = 0.6883, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 255, + index = 254, label = "1,1,2-trifluoro-1,2-dibromoethane", - molecule = "C(C(F)(F)Br)(F)Br", + molecule = "FC(Br)C(F)(F)Br", solute = SoluteData( S = 0.54, B = 0.04, @@ -4998,17 +4996,17 @@ A = 0.07, V = 0.7935, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 256, + index = 255, label = "1,1,1-trifluoro-2-chloro-2-bromoethane", - molecule = "C(C(F)(F)F)(Cl)Br", + molecule = "FC(F)(F)C(Cl)Br", solute = SoluteData( S = 0.39, B = 0.05, @@ -5017,17 +5015,17 @@ A = 0.13, V = 0.7409, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 257, + index = 256, label = "1,1,1,2-tetrafluoro-2-bromoethane", - molecule = "C(C(F)(F)F)(F)Br", + molecule = "FC(Br)C(F)(F)F", solute = SoluteData( S = 0.3, B = 0.04, @@ -5036,17 +5034,17 @@ A = 0.09, V = 0.636, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 258, + index = 257, label = "1,1,2,2-tetrafluoro-1-bromoethane", - molecule = "C(C(F)(F)Br)(F)F", + molecule = "FC(F)C(F)(F)Br", solute = SoluteData( S = 0.3, B = 0.04, @@ -5055,15 +5053,15 @@ A = 0.09, V = 0.636, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 259, + index = 258, label = "1,1,1,2-tetrafluoro-2-chloroethane", molecule = "FC(Cl)C(F)(F)F", solute = SoluteData( @@ -5074,17 +5072,17 @@ A = 0.06, V = 0.5836, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 260, + index = 259, label = "1,1-difluoro-1,2,2-trichloroethane", - molecule = "C(C(F)(F)Cl)(Cl)Cl", + molecule = "FC(F)(Cl)C(Cl)Cl", solute = SoluteData( S = 0.38, B = 0.02, @@ -5093,17 +5091,17 @@ A = 0.09, V = 0.793, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 261, + index = 260, label = "1,1,2-trifluoro-1-bromo-2-chloroethane", - molecule = "C(C(F)(F)Br)(F)Cl", + molecule = "FC(Cl)C(F)(F)Br", solute = SoluteData( S = 0.37, B = 0.04, @@ -5112,15 +5110,15 @@ A = 0.07, V = 0.7409, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 262, + index = 261, label = "1,1,2-trifluoro-1-chloro-2-bromoethane", molecule = "FC(Br)C(F)(F)Cl", solute = SoluteData( @@ -5131,15 +5129,15 @@ A = 0.07, V = 0.7409, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 263, + index = 262, label = "1,1-difluoro-1,2-dichloro-2-bromoethane", molecule = "FC(F)(Cl)C(Cl)Br", solute = SoluteData( @@ -5150,17 +5148,17 @@ A = 0.09, V = 0.8456, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 264, + index = 263, label = "1,1,1-trifluorotrichloroethane", - molecule = "C(C(Cl)(Cl)Cl)(F)(F)F", + molecule = "FC(F)(F)C(Cl)(Cl)Cl", solute = SoluteData( S = -0.12, B = 0.09, @@ -5169,17 +5167,17 @@ A = 0.0, V = 0.8107, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 265, + index = 264, label = "1,1,2-trifluorotrichloroethane", - molecule = "C(C(F)(Cl)Cl)(F)(F)Cl", + molecule = "FC(F)(Cl)C(F)(Cl)Cl", solute = SoluteData( S = 0.14, B = 0.02, @@ -5188,17 +5186,17 @@ A = 0.0, V = 0.8107, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 266, + index = 265, label = "1,1-difluorotetrachloroethane", - molecule = "C(C(Cl)(Cl)Cl)(F)(F)Cl", + molecule = "FC(F)(Cl)C(Cl)(Cl)Cl", solute = SoluteData( S = 0.61, B = 0.04, @@ -5207,17 +5205,17 @@ A = 0.07, V = 0.3896, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 267, + index = 266, label = "1,2-difluorotetrachloroethane", - molecule = "C(C(F)(Cl)Cl)(F)(Cl)Cl", + molecule = "FC(Cl)(Cl)C(F)(Cl)Cl", solute = SoluteData( S = 0.33, B = 0.03, @@ -5226,17 +5224,17 @@ A = 0.0, V = 0.9154, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 268, + index = 267, label = "1,2-dichlorotetrafluoroethane", - molecule = "C(C(F)(F)Cl)(F)(F)Cl", + molecule = "FC(F)(Cl)C(F)(F)Cl", solute = SoluteData( S = 0.02, B = 0.01, @@ -5245,17 +5243,17 @@ A = 0.0, V = 0.706, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 269, + index = 268, label = "1,2-dibromotetrafluoroethane", - molecule = "C(C(F)(F)Br)(F)(F)Br", + molecule = "FC(F)(Br)C(F)(F)Br", solute = SoluteData( S = 0.1, B = 0.0, @@ -5264,17 +5262,17 @@ A = 0.0, V = 0.8112, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 270, + index = 269, label = "1,1,1,2-tetrafluoro-2-chloro-2-bromoethane", - molecule = "C(C(F)(Cl)Br)(F)(F)F", + molecule = "FC(F)(F)C(F)(Cl)Br", solute = SoluteData( S = 0.21, B = 0.0, @@ -5283,17 +5281,17 @@ A = 0.0, V = 0.7586, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 271, + index = 270, label = "chloropentafluoroethane", - molecule = "C(C(F)(F)Cl)(F)(F)F", + molecule = "FC(F)(F)C(F)(F)Cl", solute = SoluteData( S = -0.18, B = 0.03, @@ -5302,17 +5300,17 @@ A = 0.0, V = 0.6013, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 272, + index = 271, label = "bromopentafluoroethane", - molecule = "C(C(F)(F)Br)(F)(F)F", + molecule = "FC(F)(F)C(F)(F)Br", solute = SoluteData( S = -0.2, B = 0.04, @@ -5321,17 +5319,17 @@ A = 0.0, V = 0.6539, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 273, + index = 272, label = "chlorotrifluoroethene", - molecule = "C(=C(F)Cl)(F)F", + molecule = "FC(F)=C(F)Cl", solute = SoluteData( S = 0.12, B = 0.07, @@ -5340,17 +5338,17 @@ A = 0.0, V = 0.5229, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 274, + index = 273, label = "bromotrifluoroethene", - molecule = "C(=C(F)Br)(F)F", + molecule = "FC(F)=C(F)Br", solute = SoluteData( S = 0.36, B = 0.05, @@ -5359,17 +5357,17 @@ A = 0.0, V = 0.5755, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 275, + index = 274, label = "1,1,-difluoro-2-chloroethene", - molecule = "C(=C(F)F)Cl", + molecule = "FC(F)=CCl", solute = SoluteData( S = 0.3, B = 0.04, @@ -5378,15 +5376,15 @@ A = 0.02, V = 0.5052, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 276, + index = 275, label = "dimethyl ether", molecule = "COC", solute = SoluteData( @@ -5397,15 +5395,15 @@ A = 0.0, V = 0.4491, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 277, + index = 276, label = "ethylene oxide", molecule = "C1CO1", solute = SoluteData( @@ -5416,15 +5414,15 @@ A = 0.02, V = 0.3405, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 278, + index = 277, label = "chloromethyl methyl ether", molecule = "COCCl", solute = SoluteData( @@ -5435,15 +5433,15 @@ A = 0.0, V = 0.5715, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 279, + index = 278, label = "ketene", molecule = "C=C=O", solute = SoluteData( @@ -5454,17 +5452,17 @@ A = 0.0, V = 0.3631, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 280, + index = 279, label = "trichloroethanal", - molecule = "C(=O)C(Cl)(Cl)Cl", + molecule = "O=CC(Cl)(Cl)Cl", solute = SoluteData( S = 0.9, B = 0.21, @@ -5473,15 +5471,15 @@ A = 0.0, V = 0.7733, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 281, + index = 280, label = "acetonitrile", molecule = "CC#N", solute = SoluteData( @@ -5492,17 +5490,17 @@ A = 0.07, V = 0.4042, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 282, + index = 281, label = "chloroacetonitrile", - molecule = "C(C#N)Cl", + molecule = "ClCC#N", solute = SoluteData( S = 0.99, B = 0.24, @@ -5511,17 +5509,17 @@ A = 0.13, V = 0.5266, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 283, + index = 282, label = "dichloroacetonitrile", - molecule = "ClC(Cl)C#N", + molecule = "ClC(C#N)Cl", solute = SoluteData( S = 0.96, B = 0.17, @@ -5530,17 +5528,17 @@ A = 0.2, V = 0.649, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 284, + index = 283, label = "trichloroacetonitrile", - molecule = "C(#N)C(Cl)(Cl)Cl", + molecule = "N#CC(Cl)(Cl)Cl", solute = SoluteData( S = 1.2, B = 0.0, @@ -5549,17 +5547,17 @@ A = 0.0, V = 0.7714, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 285, + index = 284, label = "dibromoacetonitrile", - molecule = "BrC(Br)C#N", + molecule = "BrC(C#N)Br", solute = SoluteData( S = 1.24, B = 0.26, @@ -5568,17 +5566,17 @@ A = 0.25, V = 0.7542, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 286, + index = 285, label = "bromochloroacetonitrile", - molecule = "C(#N)C(Cl)Br", + molecule = "ClC(C#N)Br", solute = SoluteData( S = 1.1, B = 0.21, @@ -5587,17 +5585,17 @@ A = 0.22, V = 0.7016, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 287, + index = 286, label = "methylisocyanide", - molecule = "C[N+]#[C-]", + molecule = "[C-]#[N+]C", solute = SoluteData( S = 0.43, B = 0.09, @@ -5606,15 +5604,15 @@ A = 0.0, V = 0.4042, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 288, + index = 287, label = "ammonia", molecule = "N", solute = SoluteData( @@ -5625,15 +5623,15 @@ A = 0.16, V = 0.2084, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 289, + index = 288, label = "methylamine", molecule = "CN", solute = SoluteData( @@ -5644,15 +5642,15 @@ A = 0.16, V = 0.3493, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 290, + index = 289, label = "ethylamine", molecule = "CCN", solute = SoluteData( @@ -5663,15 +5661,15 @@ A = 0.16, V = 0.4902, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 291, + index = 290, label = "dimethylamine", molecule = "CNC", solute = SoluteData( @@ -5682,17 +5680,17 @@ A = 0.08, V = 0.4902, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 292, + index = 291, label = "aziridine", - molecule = "C1CN1", + molecule = "N1CC1", solute = SoluteData( S = 0.92, B = 0.44, @@ -5701,17 +5699,17 @@ A = 0.17, V = 0.3816, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 293, + index = 292, label = "cyanamide", - molecule = "C(#N)N", + molecule = "NC#N", solute = SoluteData( S = 1.36, B = 0.32, @@ -5720,17 +5718,17 @@ A = 0.26, V = 0.3631, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 294, + index = 293, label = "formamide", - molecule = "C(=O)N", + molecule = "NC=O", solute = SoluteData( S = 1.31, B = 0.57, @@ -5739,17 +5737,17 @@ A = 0.64, V = 0.365, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 295, + index = 294, label = "formic acid", - molecule = "C(=O)O", + molecule = "O=CO", solute = SoluteData( S = 0.75, B = 0.33, @@ -5758,17 +5756,17 @@ A = 0.76, V = 0.3239, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 296, + index = 295, label = "chloroacetoyl chloride", - molecule = "C(C(=O)Cl)Cl", + molecule = "O=C(Cl)CCl", solute = SoluteData( S = 0.93, B = 0.33, @@ -5777,17 +5775,17 @@ A = 0.0, V = 0.6509, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 297, + index = 296, label = "2,2,2-trifluoroethanol", - molecule = "C(C(F)(F)F)O", + molecule = "OCC(F)(F)F", solute = SoluteData( S = 0.6, B = 0.25, @@ -5796,17 +5794,17 @@ A = 0.57, V = 0.5022, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 298, + index = 297, label = "2-chloroethanol", - molecule = "C(CCl)O", + molecule = "OCCCl", solute = SoluteData( S = 0.77, B = 0.49, @@ -5815,17 +5813,17 @@ A = 0.39, V = 0.5715, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 299, + index = 298, label = "2,2,2-trichloroethanol", - molecule = "C(C(Cl)(Cl)Cl)O", + molecule = "OCC(Cl)(Cl)Cl", solute = SoluteData( S = 1.02, B = 0.3, @@ -5834,17 +5832,17 @@ A = 0.4, V = 0.8163, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 300, + index = 299, label = "2-bromoethanol", - molecule = "C(CBr)O", + molecule = "OCCBr", solute = SoluteData( S = 0.86, B = 0.49, @@ -5853,15 +5851,15 @@ A = 0.38, V = 0.6241, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 301, + index = 300, label = "sulfur hexafluoride", molecule = "FS(F)(F)(F)(F)F", solute = SoluteData( @@ -5872,17 +5870,17 @@ A = 0.0, V = 0.4643, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 302, + index = 301, label = "carbon disulphide", - molecule = "C(=S)=S", + molecule = "S=C=S", solute = SoluteData( S = 0.26, B = 0.03, @@ -5891,15 +5889,15 @@ A = 0.0, V = 0.4905, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 303, + index = 302, label = "hydrogen sulfide", molecule = "S", solute = SoluteData( @@ -5910,15 +5908,15 @@ A = 0.1, V = 0.2721, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 304, + index = 303, label = "methylthiol", molecule = "CS", solute = SoluteData( @@ -5929,15 +5927,15 @@ A = 0.0, V = 0.413, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 305, + index = 304, label = "ethylthiol", molecule = "CCS", solute = SoluteData( @@ -5948,17 +5946,17 @@ A = 0.0, V = 0.5539, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 306, + index = 305, label = "vinylthiol", - molecule = "C=CS", + molecule = "SC=C", solute = SoluteData( S = 0.51, B = 0.27, @@ -5967,15 +5965,15 @@ A = 0.0, V = 0.5109, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 307, + index = 306, label = "trichloromethylmercaptan", molecule = "SC(Cl)(Cl)Cl", solute = SoluteData( @@ -5986,15 +5984,15 @@ A = 0.0, V = 0.7802, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 308, + index = 307, label = "dimethyl sulfide", molecule = "CSC", solute = SoluteData( @@ -6005,17 +6003,17 @@ A = 0.0, V = 0.5539, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 309, + index = 308, label = "ethylene sulfide", - molecule = "C1CS1", + molecule = "S1CC1", solute = SoluteData( S = 0.54, B = 0.38, @@ -6024,15 +6022,15 @@ A = 0.0, V = 0.4453, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) entry( - index = 310, + index = 309, label = "benzene", molecule = "C1=CC=CC=C1", solute = SoluteData( @@ -6043,10 +6041,3789 @@ A = 0.0, V = 0.7164, ), - shortDesc = u""" """, - longDesc = -u""" + shortDesc = """""", + longDesc = +""" From in-house database received from Prof. Abraham """, ) +entry( + index = 310, + label = "[Li]", + molecule = "[Li]", + solute = SoluteData( + S = 0.2378728688343419, + B = 0.04166649317280261, + E = -0.32160628768588617, + L = -0.6625844710100646, + A = 0.11146170902236835, + V = 0.2223, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 846.5493072256846 J/mol +""", +) + +entry( + index = 311, + label = "C[CH2]", + molecule = "C[CH2]", + solute = SoluteData( + S = 0.029886644448947394, + B = 0.035238174949951614, + E = -0.02409805305165871, + L = 0.2915363334930743, + A = 0.04718053948818579, + V = 0.36890000000000006, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 275.2109543075044 J/mol +""", +) + +entry( + index = 312, + label = "[CH3]", + molecule = "[CH3]", + solute = SoluteData( + S = 0.017707270532096222, + B = -0.051626958653394645, + E = 0.015961604756635304, + L = -0.41966184971462545, + A = 0.09900549201220424, + V = 0.22800000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 289.25649324347114 J/mol +""", +) + +entry( + index = 313, + label = "[H]", + molecule = "[H]", + solute = SoluteData( + S = 0.009917209321176406, + B = 0.010062547253891637, + E = 0.035007023087017176, + L = -0.9403020244919961, + A = 0.10767178381468873, + V = 0.08710000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1224.937438036041 J/mol +""", +) + +entry( + index = 314, + label = "[Li]O", + molecule = "[Li]O", + solute = SoluteData( + S = -0.07650718291044735, + B = 3.2133715369887055, + E = 1.8691021366848775, + L = 7.636667557151115, + A = 2.8849326408799243, + V = 0.3025, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 5761.213941561311 J/mol +""", +) + +entry( + index = 315, + label = "[Li]OCC", + molecule = "[Li]OCC", + solute = SoluteData( + S = 2.337651348350603, + B = 2.365620366463586, + E = 0.5382918852485151, + L = 9.852389372870665, + A = 0.7736523023713682, + V = 0.5843, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1154.6895316309879 J/mol +""", +) + +entry( + index = 316, + label = "[Li]N", + molecule = "[Li]N", + solute = SoluteData( + S = 0.03358471448814186, + B = 4.0360710854430195, + E = 1.564456257074107, + L = 11.402883939237517, + A = 1.6347054341387597, + V = 0.3436, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 11947.961627455905 J/mol +""", +) + +entry( + index = 317, + label = "[Li]NCC", + molecule = "[Li]NCC", + solute = SoluteData( + S = 1.6304999624974792, + B = 2.4847124802571767, + E = 1.0717114024025025, + L = 10.581354083822534, + A = 0.7921732876888157, + V = 0.6254, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1925.6363490550166 J/mol +""", +) + +entry( + index = 318, + label = "[Li]N(C)C", + molecule = "[Li]N(C)C", + solute = SoluteData( + S = 2.5628239052124573, + B = 0.8129998042337674, + E = 5.027479777663435, + L = 10.688530437849836, + A = 1.1608672681839645, + V = 0.6254, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 3854.4292307632704 J/mol +""", +) + +entry( + index = 319, + label = "CCN(C)[Li]", + molecule = "CCN(C)[Li]", + solute = SoluteData( + S = 2.2322720327170735, + B = 0.6217799911632743, + E = 3.763989771400043, + L = 8.731108825242021, + A = 1.4519756412198472, + V = 0.7663000000000002, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1125.149588794787 J/mol +""", +) + +entry( + index = 320, + label = "COC", + molecule = "COC", + solute = SoluteData( + S = 1.234275084903342, + B = 4.918829596186765, + E = -14.161395495322376, + L = 0.6798676637243137, + A = -2.263544855419802, + V = 0.44910000000000005, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2144.7276101817033 J/mol +""", +) + +entry( + index = 321, + label = "CCOC", + molecule = "CCOC", + solute = SoluteData( + S = 0.2677585080335532, + B = 0.3879113744556529, + E = -0.09070194297809595, + L = 1.2684953782744677, + A = 0.06805279383007247, + V = 0.5900000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 194.86967402554728 J/mol +""", +) + +entry( + index = 322, + label = "CNCC", + molecule = "CNCC", + solute = SoluteData( + S = 0.0274969691447589, + B = 0.8605448355615797, + E = -0.49446157204224, + L = 1.1366124287606367, + A = 0.29273797652394246, + V = 0.6311000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 6419.536250057268 J/mol +""", +) + +entry( + index = 323, + label = "O", + molecule = "O", + solute = SoluteData( + S = 0.4918840142587866, + B = 0.3715392443528396, + E = 0.2276028900314657, + L = 0.32185701305814246, + A = 0.7586770128958757, + V = 0.16730000000000003, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 690.7656073418842 J/mol +""", +) + +entry( + index = 324, + label = "N", + molecule = "N", + solute = SoluteData( + S = 0.020255996099974145, + B = 0.7316329305863835, + E = -0.609746938850165, + L = -0.14081062038641443, + A = 0.45771293121816825, + V = 0.20840000000000003, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 765.8554103726054 J/mol +""", +) + +entry( + index = 325, + label = "CCO", + molecule = "CCO", + solute = SoluteData( + S = 0.4143499332883971, + B = 0.5273005669421865, + E = 0.6996440748670156, + L = 2.2417871286947397, + A = 0.30530206790500974, + V = 0.44910000000000005, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1417.2587701112275 J/mol +""", +) + +entry( + index = 326, + label = "CCN", + molecule = "CCN", + solute = SoluteData( + S = -0.08232082758953203, + B = 0.7367488867194483, + E = -0.3817079399007379, + L = 1.0323356597769704, + A = 0.4030875349990615, + V = 0.4902, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 732.2196459313031 J/mol +""", +) + +entry( + index = 327, + label = "[LiH]", + molecule = "[LiH]", + solute = SoluteData( + S = 3.0354290212304944, + B = 2.5811942997996247, + E = 1.2667830451167807, + L = 11.126565773264446, + A = 0.939842213429438, + V = 0.2438, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2732.7208613352977 J/mol +""", +) + +entry( + index = 328, + label = "C=C", + molecule = "C=C", + solute = SoluteData( + S = 0.10276422586412912, + B = -0.0037750288704687675, + E = 0.2740658572064522, + L = 0.4643649524480337, + A = 0.055384264554492295, + V = 0.34740000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 252.09377538380627 J/mol +""", +) + +entry( + index = 329, + label = "C=O", + molecule = "C=O", + solute = SoluteData( + S = 0.592452944129597, + B = 0.20646273505395457, + E = 0.03185347630918699, + L = 0.508631715454551, + A = 0.10627186859539195, + V = 0.2652, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 223.7375802956106 J/mol +""", +) + +entry( + index = 330, + label = "C=N", + molecule = "C=N", + solute = SoluteData( + S = -0.9494593034548461, + B = 3.9296217306910415, + E = -12.84346055742084, + L = -2.0560995298151603, + A = -0.5340962476643873, + V = 0.3063, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 3422.938825857465 J/mol +""", +) + +entry( + index = 331, + label = "[Li]OO[Li]", + molecule = "[Li]OO[Li]", + solute = SoluteData( + S = 0.25947973200098445, + B = 6.085313646339911, + E = 3.11077688871717, + L = 13.95119047342487, + A = 2.0163428757634, + V = 0.4964, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 15736.41689329623 J/mol +""", +) + +entry( + index = 332, + label = "[Li]O[O]", + molecule = "[Li]O[O]", + solute = SoluteData( + S = 2.648898051404627, + B = 2.0611016585686293, + E = 0.3716966098882074, + L = 8.757506953665128, + A = 0.8642554784866198, + V = 0.3397, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 5547.208825774742 J/mol +""", +) + +entry( + index = 333, + label = "O=C1OCCOC(=O)O1", + molecule = "O=C1OCCOC(=O)O1", + solute = SoluteData( + S = 1.7351832307494854, + B = 0.6566907191797258, + E = 0.7781174470373672, + L = 5.658079561711316, + A = 0.0026275046974988943, + V = 0.7711000000000005, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 881.8190829791696 J/mol +""", +) + +entry( + index = 334, + label = "[Li]O[Li]", + molecule = "[Li]O[Li]", + solute = SoluteData( + S = -2.992432983582197, + B = 3.59727067538993, + E = -6.914285421141515, + L = -6.490169782164169, + A = 10.019702059792623, + V = 0.4377, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 6747.9387909328225 J/mol +""", +) + +entry( + index = 335, + label = "[Li]OCCCCC=O", + molecule = "[Li]OCCCCC=O", + solute = SoluteData( + S = 2.9098948030312197, + B = 2.5284013396238736, + E = 1.816992211646855, + L = 13.340640337881041, + A = 0.5672282274189542, + V = 1.0227000000000006, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2356.869627132027 J/mol +""", +) + +entry( + index = 336, + label = "[Li]O[CH]O", + molecule = "[Li]O[CH]O", + solute = SoluteData( + S = 2.001305974145483, + B = 2.599638438340198, + E = 1.3618531242605452, + L = 10.027738480028379, + A = 0.980635379859469, + V = 0.4806, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1804.2715068353687 J/mol +""", +) + +entry( + index = 337, + label = "[Li]OCCCC=O", + molecule = "[Li]OCCCC=O", + solute = SoluteData( + S = 1.068248237359625, + B = 4.20149189004237, + E = -1.0315100014313567, + L = 5.882180084740846, + A = 1.1870629901894332, + V = 0.8818000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 3945.3056396818647 J/mol +""", +) + +entry( + index = 338, + label = "[Li]OC(=O)OCCO", + molecule = "[Li]OC(=O)OCCO", + solute = SoluteData( + S = 2.9895167021010325, + B = 2.510771537159226, + E = 1.2410238308916064, + L = 11.1644030150115, + A = 0.737759914780522, + V = 0.8583000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1422.7401934413053 J/mol +""", +) + +entry( + index = 339, + label = "[Li]OCC(C)O[C]=O", + molecule = "[Li]OCC(C)O[C]=O", + solute = SoluteData( + S = 0.8904428550376621, + B = 2.9356587603667053, + E = 1.9732323946109147, + L = 11.672231153748003, + A = 0.919894721534209, + V = 0.9190000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2517.6222640596384 J/mol +""", +) + +entry( + index = 340, + label = "[Li]OC=CO[C]=O", + molecule = "[Li]OC=CO[C]=O", + solute = SoluteData( + S = 2.107617862475565, + B = 2.0115485757491856, + E = 1.323713266334835, + L = 10.35660760697232, + A = 0.6779965298322976, + V = 0.7350999999999999, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1422.677700906106 J/mol +""", +) + +entry( + index = 341, + label = "[Li]OC(=O)OC([CH2])C", + molecule = "[Li]OC(=O)OC([CH2])C", + solute = SoluteData( + S = 2.6144185436147693, + B = 2.1758157119432244, + E = 1.3676768610802124, + L = 11.121928076966878, + A = 0.5586828518912743, + V = 0.9190000000000006, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1499.170707588487 J/mol +""", +) + +entry( + index = 342, + label = "[Li]OC(F)[CH]F", + molecule = "[Li]OC(F)[CH]F", + solute = SoluteData( + S = 0.8477657607038828, + B = 2.9508556231666976, + E = 0.13313089283818844, + L = 7.164099159898419, + A = 1.0296929623767623, + V = 0.5980000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 3574.219755760116 J/mol +""", +) + +entry( + index = 343, + label = "[Li]NCCCC[CH2]", + molecule = "[Li]NCCCC[CH2]", + solute = SoluteData( + S = 1.4659110848650656, + B = 2.6763793062808694, + E = -0.6861120647721041, + L = 8.768498045897053, + A = 1.1301974536940653, + V = 1.0266000000000006, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1726.6343371414637 J/mol +""", +) + +entry( + index = 344, + label = "[CH2]CCCCCN[Li]", + molecule = "[CH2]CCCCCN[Li]", + solute = SoluteData( + S = 1.7119474064547946, + B = -0.2538643530022745, + E = 9.095242960897616, + L = 10.847020237915746, + A = 2.463222932786715, + V = 1.1675000000000009, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2746.928295895225 J/mol +""", +) + +entry( + index = 345, + label = "[Li][O]", + molecule = "[Li][O]", + solute = SoluteData( + S = 1.3072352725795395, + B = 4.671218147045485, + E = 0.45152866978419126, + L = 13.304395493821115, + A = 1.76959460038948, + V = 0.281, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 11884.509855602739 J/mol +""", +) + +entry( + index = 346, + label = "[Li]C", + molecule = "[Li]C", + solute = SoluteData( + S = 2.866905965462038, + B = 1.4686187386994407, + E = 1.1147425057761697, + L = 9.563573834914054, + A = 0.6357563053906814, + V = 0.3847, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1488.1864853913735 J/mol +""", +) + +entry( + index = 347, + label = "[Li]Cl", + molecule = "[Li]Cl", + solute = SoluteData( + S = 3.6320229063155955, + B = 2.255944809041672, + E = 0.25059677516870366, + L = 11.745851681146823, + A = 1.1099786183972729, + V = 0.36619999999999997, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 4969.011336486932 J/mol +""", +) + +entry( + index = 348, + label = "C1CO1", + molecule = "C1CO1", + solute = SoluteData( + S = 0.4835632501968204, + B = 0.2777511438597002, + E = -0.05294229866850979, + L = 0.8661417239435127, + A = 0.08126037852416867, + V = 0.3405, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 133.34498503282876 J/mol +""", +) + +entry( + index = 349, + label = "N1CC1", + molecule = "N1CC1", + solute = SoluteData( + S = 0.3922747060803342, + B = 0.7128316452790046, + E = 0.027317956454610704, + L = 1.3074449309550356, + A = 0.18718798638953074, + V = 0.38160000000000005, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 360.1201664190635 J/mol +""", +) + +entry( + index = 350, + label = "O=C1CCCCC1", + molecule = "O=C1CCCCC1", + solute = SoluteData( + S = 2.064783607868261, + B = 2.998563244467485, + E = -0.8623849671969026, + L = 1.0911329388786923, + A = -0.27865606125761405, + V = 0.8611000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 4528.191235901193 J/mol +""", +) + +entry( + index = 351, + label = "O=C1CC1", + molecule = "O=C1CC1", + solute = SoluteData( + S = 0.7166643421010391, + B = 0.2782205370253287, + E = 0.4216865358183927, + L = 2.0142347094941533, + A = 0.08013855368420916, + V = 0.4384, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 198.50374621231458 J/mol +""", +) + +entry( + index = 352, + label = "[Li]O[C]1CC1", + molecule = "[Li]O[C]1CC1", + solute = SoluteData( + S = 2.0745189431568534, + B = 2.517781165016488, + E = 1.6054825460751392, + L = 10.738243238445285, + A = 0.6586723885466735, + V = 0.5951000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1742.8842404976288 J/mol +""", +) + +entry( + index = 353, + label = "O=C1OCCO1", + molecule = "O=C1OCCO1", + solute = SoluteData( + S = 1.4414625885068424, + B = 0.6087409669170928, + E = 0.48747282563214217, + L = 3.801651320535991, + A = 0.1314404766215532, + V = 0.5558000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 792.6877315698252 J/mol +""", +) + +entry( + index = 354, + label = "[Li]O[C]1CCCCC1", + molecule = "[Li]O[C]1CCCCC1", + solute = SoluteData( + S = 2.923608288572171, + B = 2.0260500024723442, + E = 2.062723749236654, + L = 12.931631073485853, + A = 0.6419141141209543, + V = 1.0178000000000005, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1866.330993202906 J/mol +""", +) + +entry( + index = 355, + label = "[Li]O[C]1OCCO1", + molecule = "[Li]O[C]1OCCO1", + solute = SoluteData( + S = 2.5222736804295325, + B = 2.3591470766364004, + E = 1.695347013169669, + L = 10.45859744533131, + A = 0.8023869552960974, + V = 0.7125000000000002, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1617.776094934204 J/mol +""", +) + +entry( + index = 356, + label = "[Li]OC1CCCO1", + molecule = "[Li]OC1CCCO1", + solute = SoluteData( + S = 1.1532165806630683, + B = 2.8210489899914353, + E = 0.6639643163745594, + L = 9.802057028081464, + A = 0.887218285384589, + V = 0.8162000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2335.939034133507 J/mol +""", +) + +entry( + index = 357, + label = "[Li]OC1CCCCO1", + molecule = "[Li]OC1CCCCO1", + solute = SoluteData( + S = 0.902863386057042, + B = 2.8466755686221323, + E = 0.45865375607698977, + L = 10.206814531084676, + A = 1.0543721206105747, + V = 0.9571000000000006, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2581.015841806696 J/mol +""", +) + +entry( + index = 358, + label = "[Li]OC1CCO1", + molecule = "[Li]OC1CCO1", + solute = SoluteData( + S = 1.3980849556776456, + B = 2.5440469049798846, + E = 0.3998583573849202, + L = 8.583064848797475, + A = 0.8495016291417852, + V = 0.6753, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1768.2107934171386 J/mol +""", +) + +entry( + index = 359, + label = "[Li]OCCC=O", + molecule = "[Li]OCCC=O", + solute = SoluteData( + S = 1.014878268355191, + B = 3.6275988208429886, + E = -0.4063792966361973, + L = 6.454272731011828, + A = 0.9890497492071662, + V = 0.7409000000000003, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1958.622181298166 J/mol +""", +) + +entry( + index = 360, + label = "[Li]OC1CO1", + molecule = "[Li]OC1CO1", + solute = SoluteData( + S = 0.5225027347087636, + B = -0.9203414194983078, + E = -1.8144868103788314, + L = -1.0252446786162943, + A = 3.9847153690540327, + V = 0.5344000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 6811.03817737812 J/mol +""", +) + +entry( + index = 361, + label = "[Li]OCC=O", + molecule = "[Li]OCC=O", + solute = SoluteData( + S = 0.7540150549430052, + B = 2.7497910016249767, + E = 0.24890856720120993, + L = 8.004509327589668, + A = 1.076178159370936, + V = 0.6000000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2598.8410402041477 J/mol +""", +) + +entry( + index = 362, + label = "[Li]OC(=O)OC", + molecule = "[Li]OC(=O)OC", + solute = SoluteData( + S = 2.5992878444368666, + B = 2.2633268809026323, + E = 1.0893081462521486, + L = 10.139705050375953, + A = 0.5811144944660381, + V = 0.6587000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1529.4092651626129 J/mol +""", +) + +entry( + index = 363, + label = "[Li][CH2]", + molecule = "[Li][CH2]", + solute = SoluteData( + S = 2.860676230034827, + B = 1.9716505384997265, + E = 1.4471008315937206, + L = 10.689277964688735, + A = 0.448444368680379, + V = 0.3632, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 7478.715767885991 J/mol +""", +) + +entry( + index = 364, + label = "[Li][CH]C", + molecule = "[Li][CH]C", + solute = SoluteData( + S = 2.4119825385371043, + B = 1.839226956215431, + E = 1.0830149665925648, + L = 9.677685887906001, + A = 0.6442957082444887, + V = 0.5041, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1543.494733950569 J/mol +""", +) + +entry( + index = 365, + label = "[Li]N=[CH]", + molecule = "[Li]N=[CH]", + solute = SoluteData( + S = 2.722578288765497, + B = 2.487064588921215, + E = 1.0804636568955917, + L = 11.558918090051518, + A = 0.942542591780421, + V = 0.4200000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2263.634495488247 J/mol +""", +) + +entry( + index = 366, + label = "[Li][S]", + molecule = "[Li][S]", + solute = SoluteData( + S = 3.875890637194302, + B = 2.4287749092850457, + E = 2.105090110380423, + L = 14.176539042000286, + A = 0.5293290230474348, + V = 0.3858, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2323.479076601207 J/mol +""", +) + +entry( + index = 367, + label = "[Li][N]C", + molecule = "[Li][N]C", + solute = SoluteData( + S = 2.3920573621589605, + B = 3.0719333176470442, + E = 0.2108116243882895, + L = 8.291395469021031, + A = 0.7499500535384193, + V = 0.463, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1778.4581243535522 J/mol +""", +) + +entry( + index = 368, + label = "[Li]OC=C", + molecule = "[Li]OC=C", + solute = SoluteData( + S = 3.5002798933349277, + B = 1.6600509136908135, + E = 3.336798091048406, + L = 12.358559812544254, + A = 0.8841020176800717, + V = 0.5413, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2033.6071741416345 J/mol +""", +) + +entry( + index = 369, + label = "[Li]N[Li]", + molecule = "[Li]N[Li]", + solute = SoluteData( + S = -2.136918580522525, + B = 6.881743516376007, + E = -3.776089160414479, + L = 10.19742565756351, + A = 4.186100992735474, + V = 0.4788, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 10373.935899173728 J/mol +""", +) + +entry( + index = 370, + label = "[Li]N([Li])[Li]", + molecule = "[Li]N([Li])[Li]", + solute = SoluteData( + S = -4.029108809850675, + B = 4.183015311789379, + E = -1.5545812189038561, + L = -2.9616069608620204, + A = 9.155964945277958, + V = 0.6140000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 17825.699661946306 J/mol +""", +) + +entry( + index = 371, + label = "[Li]S[Li]", + molecule = "[Li]S[Li]", + solute = SoluteData( + S = 2.8981277748953493, + B = 5.272495111333712, + E = 1.0148656348778085, + L = 17.769376469326097, + A = 2.336322090438336, + V = 0.5425, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 14074.624412572062 J/mol +""", +) + +entry( + index = 372, + label = "[Li][N][Li]", + molecule = "[Li][N][Li]", + solute = SoluteData( + S = -3.4037326222808613, + B = 5.643374662333283, + E = -4.489566986879308, + L = 2.1903567406229207, + A = 4.311877594026288, + V = 0.45730000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 10328.611066654714 J/mol +""", +) + +entry( + index = 373, + label = "[Li+]", + molecule = "[Li+]", + solute = SoluteData( + S = 11.052408872784397, + B = 9.02300621905227, + E = 7.743844443729307, + L = 56.2448951191034, + A = 0.9962390689356239, + V = 0.2223, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 7438.656080524757 J/mol +""", +) + +entry( + index = 374, + label = "[Li]O[CH]OC", + molecule = "[Li]O[CH]OC", + solute = SoluteData( + S = 2.140831568085474, + B = 1.8861797079386964, + E = 3.404711409356652, + L = 9.228759277932506, + A = 1.1427361447338729, + V = 0.6215, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1588.9549457850856 J/mol +""", +) + +entry( + index = 375, + label = "[Li]OCCC[CH2]", + molecule = "[Li]OCCC[CH2]", + solute = SoluteData( + S = 2.4391709783513305, + B = 2.0951946947960005, + E = 1.6823365420893253, + L = 11.649265801254344, + A = 0.6446532507528827, + V = 0.8446000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1874.4812343067877 J/mol +""", +) + +entry( + index = 376, + label = "[Li]S", + molecule = "[Li]S", + solute = SoluteData( + S = 3.8489293310741153, + B = 2.3743850471130497, + E = 2.613823346050125, + L = 14.138010900638012, + A = 0.6768056827937391, + V = 0.4073, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2364.4878644823566 J/mol +""", +) + +entry( + index = 377, + label = "[Li]O[C]1CCCC1", + molecule = "[Li]O[C]1CCCC1", + solute = SoluteData( + S = 2.8914017983324043, + B = 1.2403602696745935, + E = 3.194599659401805, + L = 10.994910882530403, + A = 0.8755457672151208, + V = 0.8769000000000002, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1695.5397159638671 J/mol +""", +) + +entry( + index = 378, + label = "[Li]O[C]1CCC1", + molecule = "[Li]O[C]1CCC1", + solute = SoluteData( + S = 3.1072999082953534, + B = 1.4578462331810353, + E = 3.104940886116582, + L = 11.797603999394541, + A = 0.82822473535439, + V = 0.7360000000000002, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1707.8490919801459 J/mol +""", +) + +entry( + index = 379, + label = "[Li]N[C]1CCC1", + molecule = "[Li]N[C]1CCC1", + solute = SoluteData( + S = 1.3996033521486548, + B = 1.9467865217265095, + E = 0.3895282563295533, + L = 7.809010081868531, + A = 0.8858751897795136, + V = 0.7771000000000003, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1763.5139810965288 J/mol +""", +) + +entry( + index = 380, + label = "[Li]N[C]1CC1", + molecule = "[Li]N[C]1CC1", + solute = SoluteData( + S = 1.4306042794260265, + B = 2.217544681106471, + E = 0.016478977995086106, + L = 7.960730008017691, + A = 0.9794684783200032, + V = 0.6362000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1882.3339060590101 J/mol +""", +) + +entry( + index = 381, + label = "[Li]O[C]1OC(F)C(F)O1", + molecule = "[Li]O[C]1OC(F)C(F)O1", + solute = SoluteData( + S = 3.0734089243390894, + B = 1.256661777211119, + E = 3.1291981740652135, + L = 11.167881065069086, + A = 0.66428571433597, + V = 0.7477000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1752.5103882751587 J/mol +""", +) + +entry( + index = 382, + label = "[Li]O[C]1OC=CO1", + molecule = "[Li]O[C]1OC=CO1", + solute = SoluteData( + S = 2.937529150585057, + B = 2.279403842306333, + E = 1.4318616892553382, + L = 11.364323929231194, + A = 0.5795217506082829, + V = 0.6695000000000002, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1653.9657058387363 J/mol +""", +) + +entry( + index = 383, + label = "[Li]O[C]1OCC(C)O1", + molecule = "[Li]O[C]1OCC(C)O1", + solute = SoluteData( + S = 2.2781217625637113, + B = 1.9793458325324735, + E = 1.083084994569977, + L = 11.657856754808053, + A = 0.7038546154648809, + V = 0.8534000000000003, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1974.8837690790238 J/mol +""", +) + +entry( + index = 384, + label = "[Li]O[C]1OCC(F)O1", + molecule = "[Li]O[C]1OCC(F)O1", + solute = SoluteData( + S = 2.4173643961636784, + B = 0.8356599885102011, + E = 3.2122989543741487, + L = 8.573124403082344, + A = 0.823760394267584, + V = 0.7301000000000002, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 675.646551174844 J/mol +""", +) + +entry( + index = 385, + label = "[Li]OC(=O)O[Li]", + molecule = "[Li]OC(=O)O[Li]", + solute = SoluteData( + S = 2.7127488747299897, + B = 1.7961223571992184, + E = 10.090171918117568, + L = 14.432939434238024, + A = 3.2755967099040024, + V = 0.653, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 4900.3742843270475 J/mol +""", +) + +entry( + index = 386, + label = "[Li]OC(=O)OC=[CH]", + molecule = "[Li]OC(=O)OC=[CH]", + solute = SoluteData( + S = 2.986782778399644, + B = 1.810379470056665, + E = 1.7822192167837114, + L = 11.19591967895117, + A = 0.5307043845107587, + V = 0.7350999999999999, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1612.9187243887168 J/mol +""", +) + +entry( + index = 387, + label = "[Li]OC([CH2])C", + molecule = "[Li]OC([CH2])C", + solute = SoluteData( + S = 2.474361072729989, + B = 0.9913735035140631, + E = 4.395119864014037, + L = 9.902812117490502, + A = 1.3514025026021406, + V = 0.7037, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1348.14961500153 J/mol +""", +) + +entry( + index = 388, + label = "[Li]OC=[CH]", + molecule = "[Li]OC=[CH]", + solute = SoluteData( + S = 1.7906147322401729, + B = 1.4851625452588395, + E = 0.866349317000478, + L = 6.882457866615697, + A = 0.7420405465868842, + V = 0.5198, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1366.5752005604725 J/mol +""", +) + +entry( + index = 389, + label = "[Li]OC(F)C(F)O[C]=O", + molecule = "[Li]OC(F)C(F)O[C]=O", + solute = SoluteData( + S = 2.58270803120634, + B = 1.6321581750688223, + E = 1.4055065397174242, + L = 10.17564543487215, + A = 0.41683870056104727, + V = 0.8133000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1470.948987689809 J/mol +""", +) + +entry( + index = 390, + label = "O=[C]OC(F)C=O", + molecule = "O=[C]OC(F)C=O", + solute = SoluteData( + S = 0.9009465721341539, + B = 0.16581135219002424, + E = 0.6040424758283026, + L = 3.1017679271380247, + A = 0.06992065311334689, + V = 0.6175, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 467.87858951903075 J/mol +""", +) + +entry( + index = 391, + label = "[Li]OCC(F)O[C]=O", + molecule = "[Li]OCC(F)O[C]=O", + solute = SoluteData( + S = 3.1470503741480083, + B = 2.557731704003467, + E = 0.8295542441544631, + L = 11.743063302940426, + A = 0.6019987453208994, + V = 0.7957000000000002, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1909.548724646434 J/mol +""", +) + +entry( + index = 392, + label = "[Li]OC(C)CO[C]=O", + molecule = "[Li]OC(C)CO[C]=O", + solute = SoluteData( + S = 3.1691543249659886, + B = 1.420269442042431, + E = 3.2296132858263977, + L = 12.538526832458762, + A = 0.775533650824097, + V = 0.9190000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1850.6825065110665 J/mol +""", +) + +entry( + index = 393, + label = "[Li]OC(=O)OC[CH]C", + molecule = "[Li]OC(=O)OC[CH]C", + solute = SoluteData( + S = 2.566563489308274, + B = 2.33369783084355, + E = 1.3148083243911273, + L = 11.212039963058182, + A = 0.5584167069522801, + V = 0.9190000000000006, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1517.5557793128646 J/mol +""", +) + +entry( + index = 394, + label = "[Li]OC(=O)OC[CH]F", + molecule = "[Li]OC(=O)OC[CH]F", + solute = SoluteData( + S = 2.714563343186099, + B = 2.1636391629168883, + E = 1.38878019946819, + L = 11.076751410993522, + A = 0.5276750087096621, + V = 0.7957000000000002, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2677.3986447794455 J/mol +""", +) + +entry( + index = 395, + label = "[Li]OC(=O)OC(F)[CH]F", + molecule = "[Li]OC(=O)OC(F)[CH]F", + solute = SoluteData( + S = 3.058946686945917, + B = 1.791206779121666, + E = 1.574510523289389, + L = 11.288641115172705, + A = 0.4872431967241869, + V = 0.8133000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1796.719042792082 J/mol +""", +) + +entry( + index = 396, + label = "[Li]OC(=O)OC([CH2])F", + molecule = "[Li]OC(=O)OC([CH2])F", + solute = SoluteData( + S = 2.8053798857366523, + B = 2.339792668935524, + E = 0.8081323702211205, + L = 11.817980555339798, + A = 0.39192264017381195, + V = 0.7957000000000002, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2177.320320555762 J/mol +""", +) + +entry( + index = 397, + label = "[Li]OC[CH]C", + molecule = "[Li]OC[CH]C", + solute = SoluteData( + S = 2.6020609104322285, + B = 2.091577375952577, + E = 1.6166223942186484, + L = 11.02891059032292, + A = 0.6479662043204204, + V = 0.7037, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1876.7580965533498 J/mol +""", +) + +entry( + index = 398, + label = "[Li]OC[CH]F", + molecule = "[Li]OC[CH]F", + solute = SoluteData( + S = 0.8213903488046076, + B = 3.004274488987045, + E = 0.38684244116756095, + L = 9.55232774952177, + A = 1.1652844526755926, + V = 0.5804, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2885.636594382007 J/mol +""", +) + +entry( + index = 399, + label = "[Li]OC([CH2])F", + molecule = "[Li]OC([CH2])F", + solute = SoluteData( + S = 0.3366684965169991, + B = 2.8697536667510146, + E = -0.3998544108431914, + L = 6.903976432650292, + A = 1.3303491981110924, + V = 0.5804, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2725.1295161891144 J/mol +""", +) + +entry( + index = 400, + label = "[Li]OC(F)CO[C]=O", + molecule = "[Li]OC(F)CO[C]=O", + solute = SoluteData( + S = 2.688942896676623, + B = 1.2399627500274106, + E = 1.510542394596901, + L = 9.255031444963384, + A = 0.40087733905875705, + V = 0.7957000000000002, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1434.6812764843457 J/mol +""", +) + +entry( + index = 401, + label = "[Li]OCC[CH2]", + molecule = "[Li]OCC[CH2]", + solute = SoluteData( + S = 2.339582641397045, + B = 2.2106618103698694, + E = 1.2892175619956403, + L = 10.901321964560115, + A = 0.6800756324350851, + V = 0.7037, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 3926.5664001170994 J/mol +""", +) + +entry( + index = 402, + label = "[Li]OCCCC[CH2]", + molecule = "[Li]OCCCC[CH2]", + solute = SoluteData( + S = 0.5495371418308331, + B = 2.639032926116214, + E = 1.289567479001724, + L = 9.76434917580289, + A = 1.0116846080036028, + V = 0.9855000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 3102.1841388311627 J/mol +""", +) + +entry( + index = 403, + label = "[Li]OCCCCC[CH2]", + molecule = "[Li]OCCCCC[CH2]", + solute = SoluteData( + S = 2.277497474454718, + B = 2.3013029411458903, + E = 0.9932230969283211, + L = 12.314644654681468, + A = 0.7030076130628222, + V = 1.1264000000000007, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1547.3660042562685 J/mol +""", +) + +entry( + index = 404, + label = "[Li]NCC[CH2]", + molecule = "[Li]NCC[CH2]", + solute = SoluteData( + S = 0.876168670899076, + B = 1.8244647268846619, + E = 0.2999985317513791, + L = 7.009113997136004, + A = 0.8152350036890865, + V = 0.7448000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2074.7441136711905 J/mol +""", +) + +entry( + index = 405, + label = "[Li]NCCC[CH2]", + molecule = "[Li]NCCC[CH2]", + solute = SoluteData( + S = 0.876437612879451, + B = 0.41110344161225726, + E = 2.614245636386794, + L = 4.92419006705967, + A = 1.8454044531508376, + V = 0.8857000000000005, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2342.2892582144814 J/mol +""", +) + +entry( + index = 406, + label = "[Li]O[S](=O)(C)C", + molecule = "[Li]O[S](=O)(C)C", + solute = SoluteData( + S = 1.6189395897910512, + B = 1.7919684527552995, + E = 0.8418857268574612, + L = 7.180576451533989, + A = 0.42907636029122964, + V = 0.8280000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 988.2498882629342 J/mol +""", +) + +entry( + index = 407, + label = "[Li]OC=O", + molecule = "[Li]OC=O", + solute = SoluteData( + S = 2.600238722956337, + B = 2.17115813736515, + E = 1.071519896120783, + L = 9.680739508615757, + A = 0.5321426984766591, + V = 0.45910000000000006, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1503.8612392319003 J/mol +""", +) + +entry( + index = 408, + label = "[Li]OC1OCCO1", + molecule = "[Li]OC1OCCO1", + solute = SoluteData( + S = 1.9734603863813256, + B = 2.946295385579161, + E = 0.9464546443282932, + L = 10.732663762099804, + A = 0.7948846613616398, + V = 0.7340000000000003, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2026.5145786532623 J/mol +""", +) + +entry( + index = 409, + label = "C", + molecule = "C", + solute = SoluteData( + S = -0.022273171582020787, + B = -0.02029050356506003, + E = -0.08377201577571983, + L = -0.422516048894072, + A = 0.10887426637614764, + V = 0.24950000000000003, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 4689.699795146863 J/mol +""", +) + +entry( + index = 410, + label = "CF", + molecule = "CF", + solute = SoluteData( + S = 0.298946811001192, + B = 0.061510974852123555, + E = -0.18391762961131686, + L = 0.022054685596656347, + A = 0.09297922959345033, + V = 0.2671, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 179.42050439551653 J/mol +""", +) + +entry( + index = 411, + label = "CCl", + molecule = "CCl", + solute = SoluteData( + S = 0.43862992492758446, + B = 0.0996129819432517, + E = -0.0315252911986376, + L = 0.9053527284595844, + A = 0.08538138624581276, + V = 0.37189999999999995, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 181.12632448440593 J/mol +""", +) + +entry( + index = 412, + label = "O=C=O", + molecule = "O=C=O", + solute = SoluteData( + S = 0.18710601859454523, + B = -0.024527638906556418, + E = 0.15620605363472448, + L = 0.3359362211862756, + A = 0.10544801294455522, + V = 0.2809, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 270.7342364979162 J/mol +""", +) + +entry( + index = 413, + label = "[Li]OCO", + molecule = "[Li]OCO", + solute = SoluteData( + S = 1.1348522149580005, + B = 2.8314957510946264, + E = 0.042582483985622026, + L = 8.444017891707274, + A = 1.3515446311982453, + V = 0.5021, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2493.6642777457128 J/mol +""", +) + +entry( + index = 414, + label = "[CH2]CCS(=O)(=O)C", + molecule = "[CH2]CCS(=O)(=O)C", + solute = SoluteData( + S = 1.6567473534908763, + B = 1.0380386748146124, + E = 0.926643142428632, + L = 4.953733579104824, + A = -0.06753999042135296, + V = 0.9316000000000002, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1815.932613448308 J/mol +""", +) + +entry( + index = 415, + label = "[Li]OS(=O)(=C)C", + molecule = "[Li]OS(=O)(=C)C", + solute = SoluteData( + S = 2.654454073465979, + B = 1.9443213921286695, + E = 1.7270337972184244, + L = 10.058031807632858, + A = 0.56024530621003, + V = 0.8065000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1413.8716382877265 J/mol +""", +) + +entry( + index = 416, + label = "[CH2]CCC=O", + molecule = "[CH2]CCC=O", + solute = SoluteData( + S = 0.657997340477045, + B = 0.3752051495183913, + E = 0.20487640597542744, + L = 2.3644482718825857, + A = 0.02373396578947598, + V = 0.6664000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 137.59185550321067 J/mol +""", +) + +entry( + index = 417, + label = "C=COCC", + molecule = "C=COCC", + solute = SoluteData( + S = 0.37502421823595655, + B = 0.19029478748373274, + E = 0.16526190569425742, + L = 1.928542161816494, + A = 0.0228018059363895, + V = 0.6879000000000002, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 101.933301400903 J/mol +""", +) + +entry( + index = 418, + label = "CCOC(=O)OCC", + molecule = "CCOC(=O)OCC", + solute = SoluteData( + S = 0.7250221791290908, + B = 0.4230165791039153, + E = 0.4526622890011669, + L = 3.50302463988054, + A = 0.0036217450180100917, + V = 0.9462000000000006, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 195.85269952789312 J/mol +""", +) + +entry( + index = 419, + label = "[Li]OCO[Li]", + molecule = "[Li]OCO[Li]", + solute = SoluteData( + S = 2.4834912218478147, + B = 8.794355803831435, + E = 2.6330166970275113, + L = 14.457428944449767, + A = 1.3415958906903693, + V = 0.6373000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 4374.801931714737 J/mol +""", +) + +entry( + index = 420, + label = "[Li]OC([O])=O", + molecule = "[Li]OC([O])=O", + solute = SoluteData( + S = 3.840078717400686, + B = 1.1704621762379464, + E = 3.8888183539207857, + L = 12.30464187875246, + A = 0.707459745001288, + V = 0.4963, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2215.3862115331976 J/mol +""", +) + +entry( + index = 421, + label = "[Li]OC", + molecule = "[Li]OC", + solute = SoluteData( + S = 2.304202264139489, + B = 2.2632566432026393, + E = 1.183437100963014, + L = 9.900044907361304, + A = 0.7316962771012547, + V = 0.4434, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1864.5411742329293 J/mol +""", +) + +entry( + index = 422, + label = "[Li]NC", + molecule = "[Li]NC", + solute = SoluteData( + S = 1.6658697122366326, + B = 2.5107924360020593, + E = 0.28536493267411844, + L = 9.358434657854046, + A = 1.0960166945237055, + V = 0.48450000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2335.385458338196 J/mol +""", +) + +entry( + index = 423, + label = "CNC", + molecule = "CNC", + solute = SoluteData( + S = -0.055195996607795256, + B = 0.6481885747991178, + E = -0.9733192266085086, + L = 0.3883455035939101, + A = 0.40268230534594934, + V = 0.4902, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 396.0031268099676 J/mol +""", +) + +entry( + index = 424, + label = "CO", + molecule = "CO", + solute = SoluteData( + S = 0.49457416393270354, + B = 0.32298183003008735, + E = 0.39992645377965363, + L = 0.9967110845902462, + A = 0.46561335980834107, + V = 0.30820000000000003, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 469.6089538317632 J/mol +""", +) + +entry( + index = 425, + label = "CN", + molecule = "CN", + solute = SoluteData( + S = -0.031201046872730193, + B = 0.7268284238132948, + E = -1.151540568167841, + L = -0.11458145415244005, + A = 0.4967489028215609, + V = 0.3493, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 811.3706176779143 J/mol +""", +) + +entry( + index = 426, + label = "[Li]CC", + molecule = "[Li]CC", + solute = SoluteData( + S = 3.0941019963526637, + B = 0.8999079562576, + E = 2.573727169760902, + L = 10.322484677780816, + A = 0.5584950923955905, + V = 0.5256000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1871.764694430902 J/mol +""", +) + +entry( + index = 427, + label = "[Li]OC[CH2]", + molecule = "[Li]OC[CH2]", + solute = SoluteData( + S = 2.665329295071941, + B = 2.230852901869935, + E = 1.5847625002898673, + L = 11.434741319369573, + A = 0.4827658746338709, + V = 0.5628, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 4592.807071031406 J/mol +""", +) + +entry( + index = 428, + label = "[Li]OC(=O)OCCOC(=O)O[Li]", + molecule = "[Li]OC(=O)OCCOC(=O)O[Li]", + solute = SoluteData( + S = 3.5931814095551986, + B = 2.3918806823925687, + E = 2.388506044445367, + L = 12.795484720851041, + A = 0.653682105726839, + V = 1.2088000000000003, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1996.8260608697303 J/mol +""", +) + +entry( + index = 429, + label = "[Li]OCCO[C]=O", + molecule = "[Li]OCCO[C]=O", + solute = SoluteData( + S = 3.08585791796471, + B = 1.7160752795103986, + E = 2.84923847779363, + L = 12.592910863706974, + A = 0.7497245368017824, + V = 0.7781000000000003, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1891.0525119253166 J/mol +""", +) + +entry( + index = 430, + label = "[Li][NH]", + molecule = "[Li][NH]", + solute = SoluteData( + S = 0.4908064721796692, + B = 3.7691371222619887, + E = -0.13251084617208522, + L = 9.733659066795882, + A = 1.6897332470145883, + V = 0.3221, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 4127.405057868225 J/mol +""", +) + +entry( + index = 431, + label = "[Li]OCF", + molecule = "[Li]OCF", + solute = SoluteData( + S = 1.7134819994574333, + B = 2.3952902110532563, + E = 0.9522362882755837, + L = 7.784273500016691, + A = 0.6713373451275273, + V = 0.4610000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2000.6193898551735 J/mol +""", +) + +entry( + index = 432, + label = "[Li]F", + molecule = "[Li]F", + solute = SoluteData( + S = 0.9263368865446874, + B = 4.998333477521378, + E = 0.004833099356647455, + L = 12.139183396969829, + A = 1.7582512136811719, + V = 0.2614, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 5712.553232543548 J/mol +""", +) + +entry( + index = 433, + label = "[Li]OCCl", + molecule = "[Li]OCCl", + solute = SoluteData( + S = 2.6996787492742444, + B = 0.9516190703988542, + E = 2.4393173431642716, + L = 8.861564620634063, + A = 0.5198793193117214, + V = 0.5658, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1425.7947129716952 J/mol +""", +) + +entry( + index = 434, + label = "[Li]O[CH2]", + molecule = "[Li]O[CH2]", + solute = SoluteData( + S = 1.8308492553553852, + B = 2.485215055820431, + E = 0.6891236182978417, + L = 8.927752299288967, + A = 0.9850647207869556, + V = 0.4219, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2020.2331200330404 J/mol +""", +) + +entry( + index = 435, + label = "[Li]N[CH2]", + molecule = "[Li]N[CH2]", + solute = SoluteData( + S = 1.141114566007296, + B = 2.349959753946475, + E = -0.8707342915955593, + L = 6.2876771399966085, + A = 1.2769924773716825, + V = 0.463, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2174.0738857672663 J/mol +""", +) + +entry( + index = 436, + label = "[Li]NC[CH2]", + molecule = "[Li]NC[CH2]", + solute = SoluteData( + S = 1.2803114534379803, + B = 1.1919655225553636, + E = 4.643694251723627, + L = 9.304392339596696, + A = 1.1718416105518168, + V = 0.6039, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 3039.0797324349082 J/mol +""", +) + +entry( + index = 437, + label = "[Li]OC(=O)OC[CH2]", + molecule = "[Li]OC(=O)OC[CH2]", + solute = SoluteData( + S = 2.589540067455046, + B = 1.9685232447106633, + E = 1.8435450522586994, + L = 10.36329987807694, + A = 0.7597681417760411, + V = 0.7781000000000003, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1566.4078076199085 J/mol +""", +) + +entry( + index = 438, + label = "[Li]O[C](OC)OC", + molecule = "[Li]O[C](OC)OC", + solute = SoluteData( + S = 2.4196921192558447, + B = 2.5115538694734503, + E = 0.9759440163332417, + L = 8.712264187775068, + A = 0.9297262728588639, + V = 0.8211000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 9363.4540737332 J/mol +""", +) + +entry( + index = 439, + label = "[CH2]CO", + molecule = "[CH2]CO", + solute = SoluteData( + S = 0.5015557418739555, + B = 0.3670658803053081, + E = 0.08204155371490521, + L = 1.3143294699057182, + A = 0.3398283877749812, + V = 0.42760000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 323.5829169621791 J/mol +""", +) + +entry( + index = 440, + label = "[Li]OO", + molecule = "[Li]OO", + solute = SoluteData( + S = 1.0890885327566928, + B = 2.220477091727068, + E = 2.8855363620588586, + L = 8.186856137979111, + A = 2.4946402837380584, + V = 0.36119999999999997, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 3568.8207356703847 J/mol +""", +) + +entry( + index = 441, + label = "O=C1O[CH]C(F)O1", + molecule = "O=C1OC(F)[CH]O1", + solute = SoluteData( + S = 0.9344145893213571, + B = 0.247623024547937, + E = 0.7362532956173921, + L = 3.267239075882746, + A = 0.0640835949200346, + V = 0.5519000000000002, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 458.58006346007124 J/mol +""", +) + +entry( + index = 442, + label = "O=C1O[C](F)C(F)O1", + molecule = "O=C1O[C](F)C(F)O1", + solute = SoluteData( + S = 0.7655251840604846, + B = 0.1101364231969707, + E = 0.48907772098055147, + L = 2.6877948102593137, + A = 0.07996832416474363, + V = 0.5695000000000002, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 363.1742659556204 J/mol +""", +) + +entry( + index = 443, + label = "[CH2]OC(=O)OC", + molecule = "O=C(OC)O[CH2]", + solute = SoluteData( + S = 0.6070331164714177, + B = 0.22660763205977227, + E = 0.32609262906807057, + L = 2.2655467978691646, + A = 0.03436290833230774, + V = 0.6428999999999999, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 159.07778592074789 J/mol +""", +) + +entry( + index = 444, + label = "CC#N", + molecule = "CC#N", + solute = SoluteData( + S = 0.9208351564613124, + B = 0.4350580464677394, + E = 0.2900111501581211, + L = 2.134473367509988, + A = 0.09146615143401224, + V = 0.4042, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 338.24106930860614 J/mol +""", +) + +entry( + index = 445, + label = "[CH2]C#N", + molecule = "[CH2]C#N", + solute = SoluteData( + S = 0.7226294628586785, + B = 0.275263364146514, + E = 0.36098612048535306, + L = 1.6565672899562982, + A = 0.08638404095819292, + V = 0.38270000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 327.26695136535136 J/mol +""", +) + +entry( + index = 446, + label = "[Li]N=[C]C", + molecule = "[Li]N=[C]C", + solute = SoluteData( + S = 1.4513173966915625, + B = -0.27835764694942744, + E = -1.2673127438243226, + L = -2.6006955393353177, + A = 0.7770304835469325, + V = 0.5609000000000001, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 2241.244088637031 J/mol +""", +) + +entry( + index = 447, + label = "[Li]N=CC", + molecule = "[Li]N=CC", + solute = SoluteData( + S = 2.3911832766581886, + B = 1.0992931819767824, + E = 5.293383956077945, + L = 10.95579513481804, + A = 1.180528540913622, + V = 0.5824, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1736.8183201862364 J/mol +""", +) + +entry( + index = 448, + label = "[Li]N=C", + molecule = "[Li]N=C", + solute = SoluteData( + S = 2.4252244262290703, + B = 1.9065820586546751, + E = 1.3360802721467124, + L = 9.310291553059947, + A = 1.0115361254972879, + V = 0.44150000000000006, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 1758.8412270840297 J/mol +""", +) + +entry( + index = 449, + label = "COCCOC", + molecule = "COCCOC", + solute = SoluteData( + S = 0.6922832073165028, + B = 0.6043092756084932, + E = 0.37153850418665363, + L = 2.5907705659920097, + A = -0.024079786061062106, + V = 0.7896000000000004, + ), + shortDesc = """COSMO fit""", + longDesc = +""" +Geometries from LithiumPrimaryThermo library (wb97x-d3/def2-tzvp) +used COSMO TZPD-Fine with energy files +fit to dGsolv298 for library solvents: +["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +"2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +"propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +"methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +MAE error: 209.3206888575568 J/mol +""", +) From d1e3059de2d57863fc9532c1362c5e49501faed3 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 14 Dec 2021 16:59:15 -0500 Subject: [PATCH 23/81] 1,2_Elimination_LiR family --- .../families/1,2_Elimination_LiR/groups.py | 46 ++ .../training/dictionary.txt | 172 ++++++++ .../1,2_Elimination_LiR/training/reactions.py | 392 ++++++++++++++++++ 3 files changed, 610 insertions(+) create mode 100644 input/kinetics/families/1,2_Elimination_LiR/groups.py create mode 100644 input/kinetics/families/1,2_Elimination_LiR/training/dictionary.txt create mode 100644 input/kinetics/families/1,2_Elimination_LiR/training/reactions.py diff --git a/input/kinetics/families/1,2_Elimination_LiR/groups.py b/input/kinetics/families/1,2_Elimination_LiR/groups.py new file mode 100644 index 0000000000..f94102abc8 --- /dev/null +++ b/input/kinetics/families/1,2_Elimination_LiR/groups.py @@ -0,0 +1,46 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,2_Elimination_LiR/groups" +shortDesc = "" +longDesc = """ +If a birad, the reacting site *3 must be a triplet instead of singlet for this reaction family. +""" + +template(reactants=["Root"], products=["YJ","R2"], ownReverse=False) + +reversible = True + +reactantNum = 1 + +productNum = 2 + +autoGenerated = True + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*4'], + ['BREAK_BOND', '*2', 1, '*3'], + ['FORM_BOND', '*3', 1, '*4'], + ['CHANGE_BOND', '*1', 1, '*2'], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *1 R!H u[0,1] {2,[S,D,B]} {4,S} +2 *2 R!H u[0,1] {1,[S,D,B]} {3,S} +3 *3 R u[0,1] {2,S} +4 *4 Li u0 {1,S} +""", + kinetics = None, +) + + + +tree( +""" +L1: Root +""" +) diff --git a/input/kinetics/families/1,2_Elimination_LiR/training/dictionary.txt b/input/kinetics/families/1,2_Elimination_LiR/training/dictionary.txt new file mode 100644 index 0000000000..7e2636ee93 --- /dev/null +++ b/input/kinetics/families/1,2_Elimination_LiR/training/dictionary.txt @@ -0,0 +1,172 @@ +CH2LiO2 +multiplicity 2 +1 *3 O u0 p2 c0 {3,S} {6,S} +2 *1 O u0 p2 c0 {3,S} {4,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {5,S} +4 *4 Li u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} + +CHO +multiplicity 2 +1 *1 O u0 p2 c0 {2,D} +2 *2 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +HLiO +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C3H4LiO3 +multiplicity 2 +1 *3 O u0 p2 c0 {4,S} {6,S} +2 *1 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u1 p0 c0 {4,S} {10,S} {11,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +7 *4 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +CO2 +1 *1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,D} {2,D} + +C2H4LiO +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u1 p0 c0 {2,S} {7,S} {8,S} +4 *4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H3LiO3 +1 *3 O u0 p2 c0 {4,S} {5,S} +2 *1 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +6 *4 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +CH3LiO +1 *3 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *4 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CH3LiO2 +1 *1 O u0 p2 c0 {3,S} {4,S} +2 *3 O u0 p2 c0 {3,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 *4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +CH2O +1 *1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH2FLiO +1 *3 F u0 p3 c0 {3,S} +2 *1 O u0 p2 c0 {3,S} {4,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 *4 Li u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +FLi +1 *3 F u0 p3 c0 {2,S} +2 *4 Li u0 p0 c0 {1,S} + +CH2ClLiO +1 *3 Cl u0 p3 c0 {3,S} +2 *1 O u0 p2 c0 {3,S} {4,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 *4 Li u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +ClLi +1 *3 Cl u0 p3 c0 {2,S} +2 *4 Li u0 p0 c0 {1,S} + +Li2O +1 *3 O u0 p2 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 *4 Li u0 p0 c0 {1,S} + +CH2Li2O2 +1 *1 O u0 p2 c0 {3,S} {5,S} +2 *3 O u0 p2 c0 {3,S} {4,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 Li u0 p0 c0 {2,S} +5 *4 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C2H5Li +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *4 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C2H4 +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +HLi +1 *4 Li u0 p0 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} + +CH4LiN +1 *1 N u0 p1 c0 {2,S} {3,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *4 Li u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} + +CH3N +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +C2H4LiO2 +multiplicity 2 +1 *3 O u0 p2 c0 {3,S} {4,S} +2 *1 O u0 p2 c0 {4,S} {5,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {9,S} +5 *4 Li u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/families/1,2_Elimination_LiR/training/reactions.py b/input/kinetics/families/1,2_Elimination_LiR/training/reactions.py new file mode 100644 index 0000000000..998094132f --- /dev/null +++ b/input/kinetics/families/1,2_Elimination_LiR/training/reactions.py @@ -0,0 +1,392 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,2_Elimination_LiR" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 1, + label = "CH2LiO2 <=> CHO + HLiO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.59528e+12,'s^-1'), n=0.518458, Ea=(46.6821,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.7137053723954238,B=2.3116450623393274,E=-0.028001584137479975,L=6.399784910596449,A=1.0368467911904864,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O[CH]O <=> O=[CH] + [Li]O +TS method summary for TS3 in [Li]O[CH]O <=> O=[CH] + [Li]O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.87424500 0.73974100 0.09129300 +O 1.75669700 -0.86642000 0.56373200 +C 2.58297500 -1.53104300 1.11098800 +O 4.34504900 0.32811600 0.72907500 +H 3.18306800 -1.22575300 1.99446700 +H 5.29067900 0.34100400 0.85554700 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1999.2439277651972 J/mol +""", +) + +entry( + index = 2, + label = "C3H4LiO3 <=> CO2 + C2H4LiO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.8039e+12,'s^-1'), n=0.472198, Ea=(80.6393,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.697605152955986,B=2.4862812293190593,E=-4.1974148204255775,L=2.872587466227873,A=0.9296666032597313,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC(=O)OC[CH2] <=> [Li]OC[CH2] + O=C=O +TS method summary for TS5 in [Li]OC(=O)OC[CH2] <=> [Li]OC[CH2] + O=C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.96701700 -1.13824900 -0.15895200 +O -2.46633000 -0.36661300 0.95261900 +C -2.69790600 0.67181500 1.43609500 +O -2.94565100 1.68669600 1.92040500 +O 0.40069800 -0.49898400 -0.72233300 +C 1.57073700 0.05670900 -1.18237000 +C 2.36317900 0.78094900 -0.14406400 +H 3.22407400 1.38251500 -0.42071200 +H 1.38606500 0.76055700 -2.02340400 +H 2.23211500 -0.72124600 -1.63365600 +H 2.17387800 0.59315200 0.90679500 + +1D rotors: +* Invalidated! pivots: [5, 6], dihedral: [1, 5, 6, 7], invalidation reason: Could not read energies +pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 6, max scan energy: 2.96 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2756.9521557186627 J/mol +""", +) + +entry( + index = 3, + label = "C2H3LiO3 <=> CO2 + CH3LiO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.20441e+16,'s^-1'), n=0.126298, Ea=(88.7875,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC(=O)OC <=> [Li]OC + O=C=O +TS method summary for TS6 in [Li]OC(=O)OC <=> [Li]OC + O=C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 5.04185400 -0.21852400 -0.03835700 +O 3.25247800 -1.11583300 -0.33860900 +C 2.36548400 -0.96686600 -1.08434100 +O 1.48076300 -0.83623400 -1.81011400 +O 5.78339200 1.00550600 -0.77059600 +C 6.45425100 2.04955800 -1.36939800 +H 6.65054600 1.86707100 -2.44274400 +H 7.43841500 2.24421200 -0.90374600 +H 5.89254200 3.00108300 -1.31473500 + +1D rotors: +pivots: [5, 6], dihedral: [1, 5, 6, 7], rotor symmetry: 1, max scan energy: 0.04 kJ/mol (set as a FreeRotor) +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 4, + label = "CH3LiO2 <=> CH2O + HLiO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.67089e+11,'s^-1'), n=0.423598, Ea=(30.5741,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.3926746359480871,B=2.430874130082185,E=1.0969664301003625,L=5.26139300991494,A=1.5271891998852951,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OCO <=> [Li]O + C=O +TS method summary for TS1 in [Li]OCO <=> [Li]O + C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.78877200 1.23956200 0.07241700 +O 1.16034300 1.22721100 0.06023400 +C 1.39171400 0.02905600 0.10137600 +O -1.23386700 -0.34577400 -0.14916500 +H 2.09301700 -0.42740500 -0.61722300 +H 0.93534900 -0.62824800 0.84977000 +H -1.80092200 -1.09439000 -0.31740600 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2852.7605391591824 J/mol +""", +) + +entry( + index = 5, + label = "CH2FLiO <=> CH2O + FLi", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.47928e+13,'s^-1'), n=0.0523532, Ea=(1.77399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.2544775378071295,B=3.8435703486608483,E=0.6208281974105191,L=9.542895814948176,A=0.874941113523824,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OCF <=> [Li]F + C=O +TS method summary for TS8 in [Li]OCF <=> [Li]F + C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.73637500 -1.17722200 0.05547000 +O -1.11732500 -0.58062100 -0.02059700 +C -0.94937700 0.62629300 0.04611900 +F 1.57678000 0.22561600 -0.04626600 +H -0.44153100 1.10232800 0.89325700 +H -1.33358500 1.29011400 -0.74570300 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2167.4878926153538 J/mol +""", +) + +entry( + index = 6, + label = "CH2ClLiO <=> CH2O + ClLi", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.03509e+13,'s^-1'), n=-0.00858289, Ea=(0.072948,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.49973283735009,B=-1.363801515776159,E=11.671483182052631,L=9.85481016575309,A=1.7632374622781073,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OCCl <=> [Li]Cl + C=O +TS method summary for TS9 in [Li]OCCl <=> [Li]Cl + C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.00585826 -1.37546289 0.07580004 +O -1.70390800 -0.51267720 -0.03767821 +C -1.46459925 0.68381718 0.02582362 +Cl 1.51931730 0.06620772 0.01568653 +H -1.66736974 1.34639439 -0.82976904 +H -1.07809033 1.15217907 0.94055248 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 3473.2666466033193 J/mol +""", +) + +entry( + index = 7, + label = "Li2O + CH2O <=> CH2Li2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(60668.5,'cm^3/(mol*s)'), n=2.48558, Ea=(-44.9325,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-6.237601960913579,B=9.474105452618263,E=1.6329134231750524,L=15.17499274807221,A=3.5783211118513525,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O[Li] + O=C <=> [Li]OCO[Li] +TS method summary for TS7 in [Li]O[Li] + O=C <=> [Li]OCO[Li]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 2, TS optical isomers: 1 + +Optimized TS geometry: +Li 5.26122200 -2.16488900 -1.43635000 +O 4.16581000 -1.00650700 -0.36650500 +C 3.47523600 -0.27668500 0.30751600 +O 6.20422100 -3.16227700 -2.35757800 +Li 7.12770800 -4.13885600 -3.25991800 +H 3.91701800 0.40191100 1.05639300 +H 2.37777900 -0.26233900 0.19860600 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 6992.493889350707 J/mol +""", +) + +entry( + index = 8, + label = "C2H5Li <=> C2H4 + HLi", + degeneracy = 3.0, + kinetics = Arrhenius(A=(8.20882e+11,'s^-1'), n=0.349755, Ea=(9.42179,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.7309852404322288,B=2.3232904077453425,E=0.8831500260776306,L=9.72969334125182,A=0.8794516433866466,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]CC <=> C=C + [Li][H] +TS method summary for TS1 in [Li]CC <=> C=C + [Li][H]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.61403700 1.76672400 -0.70523200 +C 3.74739900 0.26828100 -0.29006800 +C 3.52138200 0.70505900 1.17932700 +H 4.80154100 0.39826200 -0.56515800 +H 3.51666300 -0.79317000 -0.40677400 +H 3.24455300 1.78628400 1.30105800 +H 4.38360300 0.59677300 1.85446400 +H 2.69158000 0.15525900 1.63951800 + +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [4, 1, 2, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2061.526158269488 J/mol +""", +) + +entry( + index = 9, + label = "CH4LiN <=> CH3N + HLi", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.20406e+11,'s^-1'), n=0.395823, Ea=(4.40595,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.708205772421329,B=2.5356143801240445,E=0.23679859997568953,L=9.472880397262012,A=1.0783864304846873,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]NC <=> N=C + [Li][H] +TS method summary for TS3 in [Li]NC <=> N=C + [Li][H]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 1.98746585 -0.52738947 -0.00361624 +N 0.45147254 0.30262629 0.00522525 +C -0.92611851 -0.15975163 0.00259877 +H 0.43824316 1.31338637 0.01447592 +H -1.17387633 -0.78335004 0.87699274 +H -1.17511304 -0.76926072 -0.88130944 +H -1.65482009 0.66025357 0.00967177 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2139.3398223085746 J/mol +""", +) + +entry( + index = 10, + label = "C2H4LiO2 <=> CHO + CH3LiO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.54823e+14,'s^-1'), n=0.356617, Ea=(65.3953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O[CH]OC <=> O=[CH] + [Li]OC +TS method summary for TS4 in [Li]O[CH]OC <=> O=[CH] + [Li]OC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 3.11938200 0.00580200 2.75259500 +O 1.62524600 -0.33884700 1.46544000 +C 1.40627800 -0.20972400 0.31263200 +O 4.61316700 0.60600100 2.66739200 +C 5.89388500 1.11128900 2.64427900 +H 2.12421500 0.21023400 -0.43421800 +H 6.36930700 1.11127900 3.64324000 +H 5.93134700 2.15747800 2.28506200 +H 6.56678700 0.53303700 1.98263000 + +1D rotors: +pivots: [4, 5], dihedral: [1, 4, 5, 7], rotor symmetry: 1, max scan energy: 0.04 kJ/mol (set as a FreeRotor) +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + From 6330468d3afc6af62da498a886afd34afa0f1d82 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 14 Dec 2021 16:59:59 -0500 Subject: [PATCH 24/81] 1,2_Intra_Elimination_LiR family --- .../1,2_Intra_Elimination_LiR/groups.py | 45 ++++ .../training/dictionary.txt | 124 +++++++++++ .../training/reactions.py | 203 ++++++++++++++++++ 3 files changed, 372 insertions(+) create mode 100644 input/kinetics/families/1,2_Intra_Elimination_LiR/groups.py create mode 100644 input/kinetics/families/1,2_Intra_Elimination_LiR/training/dictionary.txt create mode 100644 input/kinetics/families/1,2_Intra_Elimination_LiR/training/reactions.py diff --git a/input/kinetics/families/1,2_Intra_Elimination_LiR/groups.py b/input/kinetics/families/1,2_Intra_Elimination_LiR/groups.py new file mode 100644 index 0000000000..7fcc180c24 --- /dev/null +++ b/input/kinetics/families/1,2_Intra_Elimination_LiR/groups.py @@ -0,0 +1,45 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,2_Intra_Elimination_LiR/groups" +shortDesc = "" +longDesc = """ +""" + +template(reactants=["Root"], products=["YJ"], ownReverse=False) + +reversible = True + +reactantNum = 1 + +productNum = 1 + +autoGenerated = True + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*4'], + ['BREAK_BOND', '*2', 1, '*3'], + ['FORM_BOND', '*3', 1, '*4'], + ['CHANGE_BOND', '*1', 1, '*2'], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *1 R!H u[0,1] {2,[S,D,B]} {4,S} +2 *2 R!H u[0,1] r1 {1,[S,D,B]} {3,S} +3 *3 R u[0,1] r1 {2,S} +4 *4 Li u0 {1,S} +""", + kinetics = None, +) + + + +tree( +""" +L1: Root +""" +) diff --git a/input/kinetics/families/1,2_Intra_Elimination_LiR/training/dictionary.txt b/input/kinetics/families/1,2_Intra_Elimination_LiR/training/dictionary.txt new file mode 100644 index 0000000000..07ef6fdb19 --- /dev/null +++ b/input/kinetics/families/1,2_Intra_Elimination_LiR/training/dictionary.txt @@ -0,0 +1,124 @@ +C3H4LiO3 +multiplicity 2 +1 *3 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 *1 O u0 p2 c0 {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +7 *4 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C3H4LiO3-2 +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 *3 O u0 p2 c0 {5,S} {7,S} +3 *1 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 *2 C u1 p0 c0 {1,S} {3,D} +7 *4 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C3H5LiO2 +1 *3 O u0 p2 c0 {4,S} {5,S} +2 *1 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 *4 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C3H5LiO2-2 +1 *3 O u0 p2 c0 {4,S} {6,S} +2 *1 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {2,D} {3,S} {11,S} +6 *4 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C4H7LiO2 +1 *3 O u0 p2 c0 {5,S} {6,S} +2 *1 O u0 p2 c0 {5,S} {7,S} +3 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {3,S} {12,S} +6 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +7 *4 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +C4H7LiO2-2 +1 *3 O u0 p2 c0 {5,S} {7,S} +2 *1 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 *2 C u0 p0 c0 {2,D} {4,S} {14,S} +7 *4 Li u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C5H9LiO2 +1 *3 O u0 p2 c0 {6,S} {7,S} +2 *1 O u0 p2 c0 {6,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {15,S} +7 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +8 *4 Li u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +C5H9LiO2-2 +1 *3 O u0 p2 c0 {6,S} {8,S} +2 *1 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {7,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +7 *2 C u0 p0 c0 {2,D} {5,S} {17,S} +8 *4 Li u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/families/1,2_Intra_Elimination_LiR/training/reactions.py b/input/kinetics/families/1,2_Intra_Elimination_LiR/training/reactions.py new file mode 100644 index 0000000000..420c883f7b --- /dev/null +++ b/input/kinetics/families/1,2_Intra_Elimination_LiR/training/reactions.py @@ -0,0 +1,203 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,2_Intra_Elimination_LiR" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 1, + label = "C3H4LiO3 <=> C3H4LiO3-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.57285e+17,'s^-1'), n=-0.785762, Ea=(69.0722,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.0810004035910854,B=2.1395342731524263,E=1.574243739442836,L=12.72791320115644,A=0.4805246849919219,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O[C]1OCCO1 <=> [Li]OCCO[C]=O +TS method summary for TS2 in [Li]O[C]1OCCO1 <=> [Li]OCCO[C]=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +O 2.59867100 -0.18728600 -1.35132100 +C 1.56185200 0.17450300 -0.90257500 +O 1.11484400 0.02288600 0.33185500 +C -0.23857200 0.51166800 0.61927300 +C -1.32472800 -0.56246600 0.36870000 +O -2.30958000 -0.11570300 -0.47987400 +Li -3.43222200 0.30055100 -1.54626500 +H -0.43948800 1.37473300 -0.01534500 +H -0.17835100 0.82215200 1.66217400 +H -1.74337700 -0.86314000 1.34516400 +H -0.80689900 -1.45309200 -0.02768100 + +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 38.37 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 11.02 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Could not read energies +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 0.22 kJ/mol (set as a FreeRotor) +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1716.0525411150861 J/mol +""", +) + +entry( + index = 2, + label = "C3H5LiO2 <=> C3H5LiO2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.22949e+12,'s^-1'), n=0.0425752, Ea=(-0.0643594,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6463081864477556,B=1.3642592064572354,E=2.83101426768693,L=6.499926586799369,A=1.3639449338060428,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC1OCC1 <=> O=CCCO[Li] +TS method summary for TS7 in [Li]OC1OCC1 <=> O=CCCO[Li]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -1.13093225 -1.47782476 -0.52938465 +O -1.71415457 0.21718059 -0.13786126 +C -0.60832813 0.42268843 0.42486000 +O 0.44495341 -1.09247544 0.19796183 +C 1.46777571 -0.14965544 -0.03324304 +C 0.58784040 1.07473776 -0.26303306 +H -0.57618074 0.46549170 1.52547654 +H 2.11736192 -0.42023494 -0.87312379 +H 2.10541851 -0.03741197 0.85335523 +H 0.35290002 1.23671989 -1.31600879 +H 0.90847788 2.01537435 0.18857794 + +1D rotors: +* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molTwo consecutive points are inconsistent by more than 0.39 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 3], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 383.9871972817142 J/mol +""", +) + +entry( + index = 3, + label = "C4H7LiO2 <=> C4H7LiO2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.92231e+16,'s^-1'), n=-0.357468, Ea=(90.256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.8258378208381454,B=2.5221250810295626,E=1.614714374506913,L=12.761980701907916,A=0.608203513102231,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC1OCCC1 <=> O=CCCCO[Li] +TS method summary for TS5 in [Li]OC1OCCC1 <=> O=CCCCO[Li]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.22951500 -8.28055600 1.65539800 +O 0.68519100 -2.60872700 -1.25971800 +C 1.79766000 -3.06680400 -1.37724100 +O 3.01142700 -7.05534000 0.98825700 +C 3.68295800 -5.99093900 0.43042200 +C 2.84010400 -5.23936600 -0.64613300 +C 2.57331200 -3.76228300 -0.29332800 +H 2.31835000 -3.00937400 -2.36068900 +H 4.62637300 -6.32192200 -0.04005100 +H 3.97620800 -5.26015300 1.20678500 +H 1.88728800 -5.76856000 -0.73282900 +H 3.32837000 -5.29792800 -1.62623300 +H 3.53476000 -3.24110100 -0.18547300 +H 2.02723700 -3.67881900 0.64973300 + +1D rotors: +pivots: [3, 7], dihedral: [2, 3, 7, 6], rotor symmetry: 1, max scan energy: 7.20 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 6], invalidation reason: Could not read energies +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +pivots: [6, 7], dihedral: [5, 6, 7, 3], rotor symmetry: 1, max scan energy: 25.95 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1791.841785505636 J/mol +""", +) + +entry( + index = 4, + label = "C5H9LiO2 <=> C5H9LiO2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.20531e+14,'s^-1'), n=0.219161, Ea=(98.9886,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.959149780060317,B=2.5380295864101,E=2.0257428425399984,L=13.738628302899908,A=0.411629130549155,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC1OCCCC1 <=> O=CCCCCO[Li] +TS method summary for TS6 in [Li]OC1OCCCC1 <=> O=CCCCCO[Li]: +Methods that successfully generated a TS guess: +user guess 0,user guess 1, +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -2.20746100 -3.36971300 -3.70952100 +O 1.25187300 1.95405300 -1.04632200 +C 1.04640200 0.88280800 -1.56571700 +O -0.61905500 -3.34540100 -3.52965300 +C 0.75057700 -3.40515400 -3.37372500 +C 1.33014800 -2.18325400 -2.63924900 +C 1.17117900 -0.87493200 -3.42052900 +C 1.82427700 0.33951000 -2.74581800 +H 0.23182200 0.22912600 -1.18197300 +H 1.26013900 -3.48345200 -4.35441500 +H 1.04873000 -4.30660500 -2.80769200 +H 2.39940800 -2.39734300 -2.50177400 +H 0.89693800 -2.08083500 -1.63590000 +H 0.10876700 -0.72003200 -3.63956100 +H 1.66878000 -0.97713400 -4.39144100 +H 1.96556900 1.17143800 -3.44430700 +H 2.82865100 0.08557500 -2.37989200 + +1D rotors: +* Invalidated! pivots: [3, 8], dihedral: [2, 3, 8, 7], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: Another conformer for TS6 exists which is 7.66 kJ/mol lower. +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 3], invalidation reason: +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1729.1474107981676 J/mol +""", +) + From 1c363bde21223bf26afd862cbdb1afc1e5e6365e Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 14 Dec 2021 17:01:04 -0500 Subject: [PATCH 25/81] Cation_Addition_MultipleBond family --- .../Cation_Addition_MultipleBond/groups.py | 57 ++++++++++++++++++ .../training/dictionary.txt | 59 +++++++++++++++++++ .../training/reactions.py | 48 +++++++++++++++ 3 files changed, 164 insertions(+) create mode 100644 input/kinetics/families/Cation_Addition_MultipleBond/groups.py create mode 100644 input/kinetics/families/Cation_Addition_MultipleBond/training/dictionary.txt create mode 100644 input/kinetics/families/Cation_Addition_MultipleBond/training/reactions.py diff --git a/input/kinetics/families/Cation_Addition_MultipleBond/groups.py b/input/kinetics/families/Cation_Addition_MultipleBond/groups.py new file mode 100644 index 0000000000..24bfb8fa10 --- /dev/null +++ b/input/kinetics/families/Cation_Addition_MultipleBond/groups.py @@ -0,0 +1,57 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_Addition_MultipleBond/groups" +shortDesc = u"" +longDesc = u""" +""" + +template(reactants=["Root"], products=["RJ_R_Y"], ownReverse=False) + +reverse = "Cation_Beta_Scission" +reversible = True +autoGenerated = True +reactantNum = 2 +productNum = 1 +allowChargedSpecies = True +electrons = -1 + +recipe(actions=[ + ['LOSE_CHARGE', '*3', 1], + ['CHANGE_BOND', '*1', -1, '*2'], + ['FORM_BOND', '*1', 1, '*3'], + ['GAIN_RADICAL', '*2', '1'], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *1 R!H u0 {2,[D,T,B]} +2 *2 R!H u0 {1,[D,T,B]} +3 *3 Li+ u0 p0 c+1 +""", + kinetics = None, +) + + +tree( +""" +L1: Root +""" +) + +forbidden( + label = "O2d", + group = +""" +1 *1 O u0 {2,D} +2 *2 O u0 {1,D} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) diff --git a/input/kinetics/families/Cation_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/Cation_Addition_MultipleBond/training/dictionary.txt new file mode 100644 index 0000000000..80b07ba6d7 --- /dev/null +++ b/input/kinetics/families/Cation_Addition_MultipleBond/training/dictionary.txt @@ -0,0 +1,59 @@ +CH3LiN +multiplicity 2 +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 *3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CH3N +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +Li +1 *3 Li u0 p0 c+1 + +CH2LiO +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 *3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH2O +1 *1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C3H4LiO3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 *1 O u0 p2 c0 {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +7 *3 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C3H4O3 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 *1 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/Cation_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/Cation_Addition_MultipleBond/training/reactions.py new file mode 100644 index 0000000000..e9c49c5a00 --- /dev/null +++ b/input/kinetics/families/Cation_Addition_MultipleBond/training/reactions.py @@ -0,0 +1,48 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_Addition_MultipleBond/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 1, + label = "CH3LiN <=> CH3N + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(5.3493e+15,'s^-1'), n=-0.259789, Ea=(57.8699,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.65419313965326,B=1.2542197583042969,E=-0.21990942778263972,L=-9.14111680402368,A=3.645314481406821,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Li]N[CH2] <=> [Lip] + N=C +""", +) + +entry( + index = 2, + label = "CH2LiO <=> CH2O + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(5.12946e+16,'s^-1'), n=-0.125312, Ea=(91.4067,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.4735938637413528,B=2.67486764340657,E=-5.09678040094995,L=-4.876934525239067,A=3.9944267641274602,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Li]O[CH2] <=> [Lip] + C=O +""", +) + +entry( + index = 3, + label = "C3H4LiO3 <=> C3H4O3 + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(1.54076e+14,'s^-1'), n=-0.182294, Ea=(23.9219,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.018725993417632,B=4.93569039446143,E=-4.315782362402726,L=-1.68464261284562,A=3.5698295734222367,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Li]O[C]1OCCO1 <=> [Lip] + O=C1OCCO1 +""", +) + From 3d0af74f21609c9935370aa0cbf5a732fdbe98fb Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 14 Dec 2021 17:02:01 -0500 Subject: [PATCH 26/81] Cation_Addition_MultipleBond_Disprop family --- .../groups.py | 63 ++++++ .../training/dictionary.txt | 201 ++++++++++++++++++ .../training/reactions.py | 100 +++++++++ 3 files changed, 364 insertions(+) create mode 100644 input/kinetics/families/Cation_Addition_MultipleBond_Disprop/groups.py create mode 100644 input/kinetics/families/Cation_Addition_MultipleBond_Disprop/training/dictionary.txt create mode 100644 input/kinetics/families/Cation_Addition_MultipleBond_Disprop/training/reactions.py diff --git a/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/groups.py b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/groups.py new file mode 100644 index 0000000000..9af50faf94 --- /dev/null +++ b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/groups.py @@ -0,0 +1,63 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_Addition_MultipleBond_Disprop/groups" +shortDesc = u"" +longDesc = u""" +""" + +template(reactants=["Root"], products=["R1","R2"], ownReverse=False) + +reverse = "Cation_Beta_Scission" +reversible = True +autoGenerated = True +reactantNum = 2 +productNum = 2 +allowChargedSpecies = True +electrons = -1 + +recipe(actions=[ + ['LOSE_CHARGE', '*3', 1], + ['CHANGE_BOND', '*1', -1, '*2'], + ['FORM_BOND', '*1', 1, '*3'], + ['BREAK_BOND', '*4', 1, '*5'], + ['CHANGE_BOND', '*5', 1, '*6'], + ['CHANGE_BOND', '*2', 1, '*4'], + ['LOSE_RADICAL', '*6', 1], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *1 R!H u0 {2,[D,T,B]} +2 *2 R!H u0 {1,[D,T,B]} {3,[S,D]} +3 *4 R!H u0 {2,[S,D]} {4,S} +4 *5 R!H u0 {5,[S,D]} {3,S} +5 *6 R!H u1 {4,[S,D]} +6 *3 Li+ u0 p0 c+1 +""", + kinetics = None, +) + + +tree( +""" +L1: Root +""" +) + +forbidden( + label = "O2d", + group = +""" +1 *1 O u0 {2,D} +2 *2 O u0 {1,D} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) diff --git a/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/training/dictionary.txt b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/training/dictionary.txt new file mode 100644 index 0000000000..63f01d6a07 --- /dev/null +++ b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/training/dictionary.txt @@ -0,0 +1,201 @@ +C2H4 +1 *5 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *6 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CLi2O3 +1 *1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 *4 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 Li u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} + +C3H4LiO3 +multiplicity 2 +1 *4 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 *1 O u0 p2 c0 {6,D} +4 *5 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 *6 C u1 p0 c0 {4,S} {10,S} {11,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +Li +1 *3 Li u0 p0 c+1 + +C2H2LiN +1 *1 N u0 p1 c0 {3,D} {4,S} +2 *4 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C4H6N +multiplicity 2 +1 *1 N u0 p1 c0 {5,T} +2 *5 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *6 C u1 p0 c0 {2,S} {10,S} {11,S} +5 *2 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +CHLiO2 +1 *1 O u0 p2 c0 {3,S} {4,S} +2 *4 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} + +C3H5O2 +multiplicity 2 +1 *4 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {5,D} +3 *5 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 *6 C u1 p0 c0 {3,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +CH2O +1 *6 O u0 p2 c0 {2,D} +2 *5 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C2H3LiO +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 *4 C u0 p0 c0 {2,D} {6,S} {7,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C3H5O2-2 +multiplicity 2 +1 *6 O u1 p2 c0 {4,S} +2 *1 O u0 p2 c0 {5,D} +3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +CH3N +1 *5 N u0 p1 c0 {2,D} {5,S} +2 *6 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +C2H4LiN +1 *1 N u0 p1 c0 {2,S} {4,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 *4 C u0 p0 c0 {2,D} {7,S} {8,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C3H7N2 +multiplicity 2 +1 *5 N u0 p1 c0 {3,S} {5,S} {8,S} +2 *1 N u0 p1 c0 {4,D} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {2,D} {3,S} {9,S} +5 *6 C u1 p0 c0 {1,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +C2H5LiO2S +1 *2 S u0 p0 c0 {2,S} {3,D} {4,S} {5,D} +2 *1 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {1,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {1,D} {10,S} {11,S} +6 *3 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C4H9O2S +multiplicity 2 +1 *2 S u0 p0 c0 {2,D} {3,D} {4,S} {6,S} +2 *1 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +7 *6 C u1 p0 c0 {5,S} {15,S} {16,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C3H5LiO3 +1 O u0 p2 c0 {4,S} {6,S} +2 *1 O u0 p2 c0 {6,S} {7,S} +3 *4 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +7 *3 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C5H9O3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {8,S} +2 *4 O u0 p2 c0 {5,S} {8,S} +3 *1 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 *5 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 *6 C u1 p0 c0 {5,S} {16,S} {17,S} +8 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/training/reactions.py b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/training/reactions.py new file mode 100644 index 0000000000..f80facbb73 --- /dev/null +++ b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/training/reactions.py @@ -0,0 +1,100 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_Addition_MultipleBond_Disprop/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 1, + label = "C2H4 + CLi2O3 <=> C3H4LiO3 + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(6661.95,'cm^3/(mol*s)'), n=3.71305, Ea=(388.332,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.45971, dn = +|- 0.0492658, dEa = +|- 0.281738 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: C=C + [Li]OC(=O)O[Li] <=> [Li]OC(=O)OC[CH2] + [Lip] +""", +) + +entry( + index = 2, + label = "C2H4 + C2H2LiN <=> C4H6N + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(1.4351e+11,'cm^3/(mol*s)'), n=0.390187, Ea=(78.6676,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.50455, dn = +|- 0.053207, dEa = +|- 0.304276 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: C=C + [Li]N=C=C <=> N#CCC[CH2] + [Lip] +""", +) + +entry( + index = 3, + label = "C2H4 + CHLiO2 <=> C3H5O2 + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(22436.6,'cm^3/(mol*s)'), n=2.86799, Ea=(369.908,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.21068, dn = +|- 0.0249013, dEa = +|- 0.142403 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: C=C + [Li]OC=O <=> O=COC[CH2] + [Lip] +""", +) + +entry( + index = 4, + label = "CH2O + C2H3LiO <=> C3H5O2-2 + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(5.09692e+06,'cm^3/(mol*s)'), n=2.38467, Ea=(267.373,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.45221, dn = +|- 0.0485949, dEa = +|- 0.277901 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: O=C + [Li]OC=C <=> O=CCC[O] + [Lip] +""", +) + +entry( + index = 5, + label = "CH3N + C2H4LiN <=> C3H7N2 + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(42161.9,'cm^3/(mol*s)'), n=1.95149, Ea=(71.888,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.23386, dn = +|- 0.0273716, dEa = +|- 0.156531 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: N=C + [Li]NC=C <=> N=CCN[CH2] + [Lip] +""", +) + +entry( + index = 6, + label = "C2H4 + C2H5LiO2S <=> C4H9O2S + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(3.35882e+07,'cm^3/(mol*s)'), n=2.16634, Ea=(158.755,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.12791, dn = +|- 0.0156776, dEa = +|- 0.089656 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: C=C + [Li]OS(=O)(=C)C <=> O=S(=O)(C)CC[CH2] + [Lip] +""", +) + +entry( + index = 7, + label = "C2H4 + C3H5LiO3 <=> C5H9O3 + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(129163,'cm^3/(mol*s)'), n=3.08128, Ea=(410.714,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.46068, dn = +|- 0.049352, dEa = +|- 0.282231 kJ/mol"""), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: C=C + [Li]OC(=O)OCC <=> CCOC(=O)OC[CH2] + [Lip] +""", +) + From 7e6d49f46ac1a4f23660d31953c80ec69482c05b Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 14 Dec 2021 17:02:57 -0500 Subject: [PATCH 27/81] Cation_Li_Abstraction family --- .../families/Cation_Li_Abstraction/groups.py | 43 +++++++++++++++++ .../training/dictionary.txt | 43 +++++++++++++++++ .../training/reactions.py | 48 +++++++++++++++++++ 3 files changed, 134 insertions(+) create mode 100644 input/kinetics/families/Cation_Li_Abstraction/groups.py create mode 100644 input/kinetics/families/Cation_Li_Abstraction/training/dictionary.txt create mode 100644 input/kinetics/families/Cation_Li_Abstraction/training/reactions.py diff --git a/input/kinetics/families/Cation_Li_Abstraction/groups.py b/input/kinetics/families/Cation_Li_Abstraction/groups.py new file mode 100644 index 0000000000..f34ebcee3b --- /dev/null +++ b/input/kinetics/families/Cation_Li_Abstraction/groups.py @@ -0,0 +1,43 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_Li_Abstraction/groups" +shortDesc = u"" +longDesc = u""" +""" + +template(reactants=["Root"], products=["RJ_R_Y","R2"], ownReverse=False) + +reverse = "Cation_Beta_Scission" +reversible = True +autoGenerated = True +reactantNum = 2 +productNum = 2 +allowChargedSpecies = True +electrons = -1 + +recipe(actions=[ + ['LOSE_CHARGE', '*3', 1], + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*2', 1, '*3'], + ['GAIN_RADICAL', '*1', 1], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *1 R u0 {2,S} +2 *2 [H,F,Cl] u0 {1,S} +3 *3 Li+ u0 p0 c+1 +""", + kinetics = None, +) + + +tree( +""" +L1: Root +""" +) diff --git a/input/kinetics/families/Cation_Li_Abstraction/training/dictionary.txt b/input/kinetics/families/Cation_Li_Abstraction/training/dictionary.txt new file mode 100644 index 0000000000..b40f87cb85 --- /dev/null +++ b/input/kinetics/families/Cation_Li_Abstraction/training/dictionary.txt @@ -0,0 +1,43 @@ +HLi +1 *3 Li u0 p0 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +CH3 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH4 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +Li +1 *3 Li u0 p0 c+1 + +FLi +1 *2 F u0 p3 c0 {2,S} +2 *3 Li u0 p0 c0 {1,S} + +CH3F +1 *2 F u0 p3 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +ClLi +1 *2 Cl u0 p3 c0 {2,S} +2 *3 Li u0 p0 c0 {1,S} + +CH3Cl +1 *2 Cl u0 p3 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + diff --git a/input/kinetics/families/Cation_Li_Abstraction/training/reactions.py b/input/kinetics/families/Cation_Li_Abstraction/training/reactions.py new file mode 100644 index 0000000000..c97285e377 --- /dev/null +++ b/input/kinetics/families/Cation_Li_Abstraction/training/reactions.py @@ -0,0 +1,48 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_Li_Abstraction/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 1, + label = "HLi + CH3 <=> CH4 + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(79732.1,'cm^3/(mol*s)'), n=2.61156, Ea=(12.1363,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.39470212956669,B=1.6022203760198037,E=1.4946262264125265,L=10.49010693814182,A=0.4943151788298517,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [CH3] + [Li][H] <=> [Lip] + C +""", +) + +entry( + index = 2, + label = "FLi + CH3 <=> CH3F + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(4.14134e+06,'cm^3/(mol*s)'), n=2.18948, Ea=(140.779,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8681935378213759,B=2.373498032935028,E=0.32859248603303737,L=5.004153890392606,A=0.8849787213003473,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [CH3] + [Li]F <=> [Lip] + CF +""", +) + +entry( + index = 3, + label = "ClLi + CH3 <=> CH3Cl + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(1.57736e+07,'cm^3/(mol*s)'), n=1.91726, Ea=(119.96,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.40096476096442,B=0.7611537028291462,E=0.36695032193123533,L=5.182274882516309,A=0.578711830957878,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [CH3] + [Li]Cl <=> [Lip] + CCl +""", +) + From 9091ac030b05face41aef56aef7ab6f48a694f95 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 14 Dec 2021 17:03:34 -0500 Subject: [PATCH 28/81] Cation_NO_Ring_Opening family --- .../families/Cation_NO_Ring_Opening/groups.py | 51 +++++++ .../training/dictionary.txt | 133 ++++++++++++++++++ .../training/reactions.py | 61 ++++++++ 3 files changed, 245 insertions(+) create mode 100644 input/kinetics/families/Cation_NO_Ring_Opening/groups.py create mode 100644 input/kinetics/families/Cation_NO_Ring_Opening/training/dictionary.txt create mode 100644 input/kinetics/families/Cation_NO_Ring_Opening/training/reactions.py diff --git a/input/kinetics/families/Cation_NO_Ring_Opening/groups.py b/input/kinetics/families/Cation_NO_Ring_Opening/groups.py new file mode 100644 index 0000000000..145296c5cf --- /dev/null +++ b/input/kinetics/families/Cation_NO_Ring_Opening/groups.py @@ -0,0 +1,51 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_NO_Ring_Opening/groups" +shortDesc = "" +longDesc = """ +If a birad, the reacting site *3 must be a triplet instead of singlet for this reaction family. +""" + +template(reactants=["Root"], products=["YJ"], ownReverse=False) + +reversible = True + +reverseMap = {'*2': '*3', '*3': '*2'} + +reactantNum = 2 + +productNum = 1 + +autoGenerated = True + +allowChargedSpecies = True +electrons = -1 + +recipe(actions=[ + ['LOSE_CHARGE', '*3', 1], + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*1', 1, '*3'], + ['GAIN_RADICAL', '*2', '1'], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *1 [O,N] u0 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 R u0 {1,S} +4 *3 Li+ u0 p0 c+1 +""", + kinetics = None, +) + + + +tree( +""" +L1: Root +""" +) diff --git a/input/kinetics/families/Cation_NO_Ring_Opening/training/dictionary.txt b/input/kinetics/families/Cation_NO_Ring_Opening/training/dictionary.txt new file mode 100644 index 0000000000..14cb6a5f39 --- /dev/null +++ b/input/kinetics/families/Cation_NO_Ring_Opening/training/dictionary.txt @@ -0,0 +1,133 @@ +C2H4LiO +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 *2 C u1 p0 c0 {2,S} {7,S} {8,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H4O +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +Li +1 *3 Li u0 p0 c+1 + +C4H9LiN +multiplicity 2 +1 *1 N u0 p1 c0 {4,S} {6,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 *2 C u1 p0 c0 {3,S} {13,S} {14,S} +6 *3 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +C4H9N +1 *1 N u0 p1 c0 {4,S} {5,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C6H12LiO +multiplicity 2 +1 *1 O u0 p2 c0 {6,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +7 *2 C u1 p0 c0 {5,S} {19,S} {20,S} +8 *3 Li u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C6H12O +1 *1 O u0 p2 c0 {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C4H8LiO +multiplicity 2 +1 *1 O u0 p2 c0 {4,S} {6,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 *2 C u1 p0 c0 {3,S} {13,S} {14,S} +6 *3 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C4H8O +1 *1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/Cation_NO_Ring_Opening/training/reactions.py b/input/kinetics/families/Cation_NO_Ring_Opening/training/reactions.py new file mode 100644 index 0000000000..a2fa67d4bd --- /dev/null +++ b/input/kinetics/families/Cation_NO_Ring_Opening/training/reactions.py @@ -0,0 +1,61 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_NO_Ring_Opening/training" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 1, + label = "C2H4LiO <=> C2H4O + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(7.79548e+09,'s^-1'), n=0.676137, Ea=(127.392,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.9429002183123382,B=0.4142522035781646,E=0.9271382422782674,L=0.5080999191526422,A=1.2701035125702795,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Li]OC[CH2] <=> [Lip] + O1CC1 +""", +) + +entry( + index = 2, + label = "C4H9LiN <=> C4H9N + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(1.41052e+13,'s^-1'), n=-0.0966111, Ea=(37.9728,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.7063184659079954,B=0.6546888841685338,E=1.4167685288377097,L=7.086460323740072,A=0.6763993010322846,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Li]NCCC[CH2] <=> [Lip] + N1CCCC1 +""", +) + +entry( + index = 3, + label = "C6H12LiO <=> C6H12O + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(685907,'s^-1'), n=0.809304, Ea=(91.8794,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8745309700808286,B=0.6489379258617733,E=0.27349172242979114,L=6.280608540134562,A=0.35178208431790287,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Li]OCCCCC[CH2] <=> [Lip] + O1CCCCCC1 +""", +) + +entry( + index = 4, + label = "C4H8LiO <=> C4H8O + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(9.68382e+12,'s^-1'), n=-0.0538311, Ea=(99.5874,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.975919765798433,B=0.5933221434562257,E=0.10249027371088437,L=4.734916369654065,A=0.4382337255257122,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Li]OCCC[CH2] <=> [Lip] + O1CCCC1 +""", +) + From ca329be8190e00486cdf739720eab57321ea9a6e Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 14 Dec 2021 17:04:06 -0500 Subject: [PATCH 29/81] Cation_NO_Substitution family --- .../families/Cation_NO_Substitution/groups.py | 51 +++ .../training/dictionary.txt | 301 ++++++++++++++++++ .../training/reactions.py | 243 ++++++++++++++ 3 files changed, 595 insertions(+) create mode 100644 input/kinetics/families/Cation_NO_Substitution/groups.py create mode 100644 input/kinetics/families/Cation_NO_Substitution/training/dictionary.txt create mode 100644 input/kinetics/families/Cation_NO_Substitution/training/reactions.py diff --git a/input/kinetics/families/Cation_NO_Substitution/groups.py b/input/kinetics/families/Cation_NO_Substitution/groups.py new file mode 100644 index 0000000000..0c625c2362 --- /dev/null +++ b/input/kinetics/families/Cation_NO_Substitution/groups.py @@ -0,0 +1,51 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_NO_Substitution/groups" +shortDesc = "" +longDesc = """ +If a birad, the reacting site *3 must be a triplet instead of singlet for this reaction family. +""" + +template(reactants=["Root"], products=["O-RR_or_RRrad", "YJ"], ownReverse=False) + +reversible = True + +reverseMap = {'*2': '*3', '*3': '*2'} + +reactantNum = 2 + +productNum = 2 + +autoGenerated = True + +allowChargedSpecies = True +electrons = -1 + +recipe(actions=[ + ['LOSE_CHARGE', '*3', 1], + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*1', 1, '*3'], + ['GAIN_RADICAL', '*2', '1'], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *1 [O,N] u0 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 R u0 {1,S} +4 *3 Li+ u0 p0 c+1 +""", + kinetics = None, +) + + + +tree( +""" +L1: Root +""" +) diff --git a/input/kinetics/families/Cation_NO_Substitution/training/dictionary.txt b/input/kinetics/families/Cation_NO_Substitution/training/dictionary.txt new file mode 100644 index 0000000000..b5a33b3079 --- /dev/null +++ b/input/kinetics/families/Cation_NO_Substitution/training/dictionary.txt @@ -0,0 +1,301 @@ +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +CH3LiO +1 *1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C3H8O +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +Li +1 *3 Li u0 p0 c+1 + +CH3 +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH4LiN +1 *1 N u0 p1 c0 {2,S} {3,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} + +C2H7N +1 *1 N u0 p1 c0 {2,S} {3,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +H +multiplicity 2 +1 *2 H u1 p0 c0 + +C2H6LiN +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C2H7N-2 +1 *1 N u0 p1 c0 {2,S} {3,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *2 H u0 p0 c0 {1,S} + +C3H9N +1 *1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} + +C2H6LiN-2 +1 *1 N u0 p1 c0 {2,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +C3H9N-2 +1 *1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} + +C3H8LiN +1 *1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 *3 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C3H9N-3 +1 *1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *2 H u0 p0 c0 {1,S} + +HLiO +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *3 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H2O +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H2LiN +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +H3N +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH4O +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {1,S} + +CH4O-2 +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CH5N +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +C2H6O +1 *1 O u0 p2 c0 {2,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +C2H5LiO +1 *1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C2H6O-2 +1 *1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} + +C2H7N-3 +1 *1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} + +C2H6O-3 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H8O-2 +1 *1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CH5N-2 +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +C2H7N-4 +1 *1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} + diff --git a/input/kinetics/families/Cation_NO_Substitution/training/reactions.py b/input/kinetics/families/Cation_NO_Substitution/training/reactions.py new file mode 100644 index 0000000000..6d46893975 --- /dev/null +++ b/input/kinetics/families/Cation_NO_Substitution/training/reactions.py @@ -0,0 +1,243 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_NO_Substitution/training" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 1, + label = "C2H5 + CH3LiO <=> C3H8O + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(0.00266112,'cm^3/(mol*s)'), n=4.54216, Ea=(65.2952,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Li]OC + C[CH2] <=> [Lip] + COCC +""", +) + +entry( + index = 2, + label = "CH3 + CH4LiN <=> C2H7N + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(514.959,'cm^3/(mol*s)'), n=2.75171, Ea=(19.1236,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=5.9720845035693655,B=-11.11835148496454,E=1.2672065293713617,L=34.51723438776737,A=-10.461680798130194,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Li]NC + [CH3] <=> [Lip] + CNC +""", +) + +entry( + index = 3, + label = "H + C2H6LiN <=> C2H7N-2 + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(8.98085e+08,'cm^3/(mol*s)'), n=1.22191, Ea=(-78.8037,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.996332219215656,B=1.029302623121347,E=1.007550487792502,L=7.3685642232941575,A=0.4814345945968402,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Li]N(C)C + [H] <=> [Lip] + CNC +""", +) + +entry( + index = 4, + label = "C2H5 + CH4LiN <=> C3H9N + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(57.4636,'cm^3/(mol*s)'), n=2.93295, Ea=(29.2672,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.9175438008860265,B=1.1395826064596657,E=0.4944811262263229,L=5.415263196320309,A=0.6943364764189893,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Li]NC + C[CH2] <=> [Lip] + CNCC +""", +) + +entry( + index = 5, + label = "CH3 + C2H6LiN-2 <=> C3H9N-2 + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(563.399,'cm^3/(mol*s)'), n=2.71918, Ea=(25.4344,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.877486735996646,B=0.6916407047808263,E=0.748415650862252,L=5.385263016210897,A=0.5210754074032086,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Li]NCC + [CH3] <=> [Lip] + CNCC +""", +) + +entry( + index = 6, + label = "H + C3H8LiN <=> C3H9N-3 + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(2.33693e+09,'cm^3/(mol*s)'), n=1.12822, Ea=(-71.4349,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.1131935806214712,B=1.1556454917670655,E=1.2169728270193971,L=7.839572648134702,A=0.31656236651087616,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Li]N(C)CC + [H] <=> [Lip] + CNCC +""", +) + +entry( + index = 7, + label = "H + HLiO <=> H2O + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(2.03649e+11,'cm^3/(mol*s)'), n=0.812216, Ea=(-21.6525,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6576610150461983,B=2.4435784684265482,E=0.404796645816695,L=7.698368077501874,A=0.9750486732350473,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Li]O + [H] <=> [Lip] + O +""", +) + +entry( + index = 8, + label = "H + H2LiN <=> H3N + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(4.12322e+09,'cm^3/(mol*s)'), n=1.12657, Ea=(-57.4909,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9471505265788214,B=1.7274624400621788,E=0.6115119617819315,L=6.871072605917964,A=0.6704069036466952,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Li]N + [H] <=> [Lip] + N +""", +) + +entry( + index = 9, + label = "H + CH3LiO <=> CH4O + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(2.47113e+11,'cm^3/(mol*s)'), n=0.774968, Ea=(-24.6724,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.4067121409688057,B=1.4628968939845368,E=0.9656443938025181,L=7.661570379273675,A=0.443175955652443,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Li]OC + [H] <=> [Lip] + CO +""", +) + +entry( + index = 10, + label = "CH3 + HLiO <=> CH4O-2 + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(1.07712e+06,'cm^3/(mol*s)'), n=2.28023, Ea=(85.5904,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.4173362998736376,B=2.357499252462657,E=0.5167298959343533,L=7.9017680525604375,A=1.0064038665607862,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Li]O + [CH3] <=> [Lip] + CO +""", +) + +entry( + index = 11, + label = "H + CH4LiN <=> CH5N + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(7.62458e+07,'cm^3/(mol*s)'), n=1.49444, Ea=(-71.5589,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-5.4761368991675985,B=-6.829449919467144,E=14.43663245128814,L=28.957970295010895,A=0.4259943743771139,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Li]NC + [H] <=> [Lip] + CN +""", +) + +entry( + index = 12, + label = "C2H5 + HLiO <=> C2H6O + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(26.5507,'cm^3/(mol*s)'), n=3.72095, Ea=(84.1068,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9913576154323054,B=3.1755887609180435,E=-0.2623364392566645,L=7.244831699370673,A=0.5572363451823703,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Li]O + C[CH2] <=> [Lip] + CCO +""", +) + +entry( + index = 13, + label = "H + C2H5LiO <=> C2H6O-2 + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(6.77483e+09,'cm^3/(mol*s)'), n=1.18598, Ea=(-23.16,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-8.623486006056842,B=14.917486429580572,E=-5.719694357458241,L=40.120001635540106,A=-6.502228345652631,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Li]OCC + [H] <=> [Lip] + CCO +""", +) + +entry( + index = 14, + label = "C2H5 + H2LiN <=> C2H7N-3 + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(0.337329,'cm^3/(mol*s)'), n=3.54967, Ea=(34.4127,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6195332200790409,B=2.120893670736446,E=10.142480436000628,L=-0.8781474558081529,A=3.410407959634951,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Li]N + C[CH2] <=> [Lip] + CCN +""", +) + +entry( + index = 15, + label = "CH3 + CH3LiO <=> C2H6O-3 + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(3026.56,'cm^3/(mol*s)'), n=2.80221, Ea=(80.834,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.223920620501668,B=0.8264175269682525,E=0.40415741933873844,L=5.605210034978575,A=0.4397271958947774,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Li]OC + [CH3] <=> [Lip] + COC +""", +) + +entry( + index = 16, + label = "CH3 + C2H5LiO <=> C3H8O-2 + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(7.09569,'cm^3/(mol*s)'), n=3.2546, Ea=(82.2788,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.091886494292463,B=0.5254418313743373,E=1.2963729646265112,L=5.721969023897385,A=0.6575614317431779,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Li]OCC + [CH3] <=> [Lip] + COCC +""", +) + +entry( + index = 17, + label = "CH3 + H2LiN <=> CH5N-2 + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(5347.09,'cm^3/(mol*s)'), n=2.59727, Ea=(34.8806,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.8306578175990244,B=1.956506108230911,E=0.011774617070094268,L=6.100850860272114,A=1.0441801517777485,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Li]N + [CH3] <=> [Lip] + CN +""", +) + +entry( + index = 18, + label = "H + C2H6LiN-2 <=> C2H7N-4 + Li", + degeneracy = 1.0, + kinetics = ArrheniusChargeTransfer(A=(1.89074e+07,'cm^3/(mol*s)'), n=1.63253, Ea=(-67.2986,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9852422925798727,B=1.2991389460904967,E=1.413033851489418,L=7.445245509701895,A=0.5371087291175491,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryChargedKinetics +Original entry: [Li]NCC + [H] <=> [Lip] + CCN +""", +) + From dd4852f68f315cbe8ad20c1afea40ed0fe7e3e15 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 14 Dec 2021 17:05:09 -0500 Subject: [PATCH 30/81] Cation_R_Recombination initial family --- .../families/Cation_R_Recombination/groups.py | 60 +++++++++++++++++++ .../families/Cation_R_Recombination/rules.py | 21 +++++++ .../training/dictionary.txt | 0 .../training/reactions.py | 9 +++ 4 files changed, 90 insertions(+) create mode 100644 input/kinetics/families/Cation_R_Recombination/groups.py create mode 100644 input/kinetics/families/Cation_R_Recombination/rules.py create mode 100644 input/kinetics/families/Cation_R_Recombination/training/dictionary.txt create mode 100644 input/kinetics/families/Cation_R_Recombination/training/reactions.py diff --git a/input/kinetics/families/Cation_R_Recombination/groups.py b/input/kinetics/families/Cation_R_Recombination/groups.py new file mode 100644 index 0000000000..bc4457415e --- /dev/null +++ b/input/kinetics/families/Cation_R_Recombination/groups.py @@ -0,0 +1,60 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_R_Recombination/groups" +shortDesc = u"" +longDesc = u""" + +""" + +template(reactants=["Root"], products=["Y_Y"], ownReverse=False) + +reverse = "Cation_Bond_Dissociation" +reversible = True + +reactantNum = 2 + +productNum = 1 + +autoGenerated = True + +allowChargedSpecies = True +electrons = -1 + +recipe(actions=[ + ['LOSE_CHARGE', '*1', 1], + ['FORM_BOND', '*1', 1, '*2'], + ['LOSE_RADICAL', '*2', '1'], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *1 Li+ u0 p0 c+1 +2 *2 R u1 +""", + kinetics = None, +) + + + +tree( +""" +L1: Root +""" +) + +forbidden( + label = "Cl", + group = +""" +1 * Cl u1 +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) diff --git a/input/kinetics/families/Cation_R_Recombination/rules.py b/input/kinetics/families/Cation_R_Recombination/rules.py new file mode 100644 index 0000000000..28ab25d982 --- /dev/null +++ b/input/kinetics/families/Cation_R_Recombination/rules.py @@ -0,0 +1,21 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_R_Recombination/rules" +shortDesc = u"" +longDesc = u""" +""" +entry( + index = 0, + label = "Root", + kinetics = ArrheniusChargeTransferBM(A=(7.25239e+06,'m^3/(mol*s)'), n=0.211611, w0=(159759,'J/mol'), E0=(7480.68,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0396322771044, var=5.01691061618, Tref=1000.0, N=145, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root + Total Standard Deviation in ln(k): 4.58987665919"""), + rank = 0, + shortDesc = u"""BM rule fitted to 2 training reactions at node Root +Total Standard Deviation in ln(k): 4.58987665919""", + longDesc = +u""" +BM rule fitted to 2 training reactions at node Root +Total Standard Deviation in ln(k): 4.58987665919 +""", +) diff --git a/input/kinetics/families/Cation_R_Recombination/training/dictionary.txt b/input/kinetics/families/Cation_R_Recombination/training/dictionary.txt new file mode 100644 index 0000000000..e69de29bb2 diff --git a/input/kinetics/families/Cation_R_Recombination/training/reactions.py b/input/kinetics/families/Cation_R_Recombination/training/reactions.py new file mode 100644 index 0000000000..540aadc864 --- /dev/null +++ b/input/kinetics/families/Cation_R_Recombination/training/reactions.py @@ -0,0 +1,9 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_R_Recombination/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" From dda70d2f5f16662c31400464e9cf629ac8500de7 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 14 Dec 2021 17:05:26 -0500 Subject: [PATCH 31/81] Li_Abstraction family --- .../families/Li_Abstraction/groups.py | 41 +++++++++ .../Li_Abstraction/training/dictionary.txt | 33 +++++++ .../Li_Abstraction/training/reactions.py | 85 +++++++++++++++++++ 3 files changed, 159 insertions(+) create mode 100644 input/kinetics/families/Li_Abstraction/groups.py create mode 100644 input/kinetics/families/Li_Abstraction/training/dictionary.txt create mode 100644 input/kinetics/families/Li_Abstraction/training/reactions.py diff --git a/input/kinetics/families/Li_Abstraction/groups.py b/input/kinetics/families/Li_Abstraction/groups.py new file mode 100644 index 0000000000..934eadb2a2 --- /dev/null +++ b/input/kinetics/families/Li_Abstraction/groups.py @@ -0,0 +1,41 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Li_Abstraction/groups" +shortDesc = u"" +longDesc = u""" +""" + +template(reactants=["Root"], products=["RJ_R_Y","R2"], ownReverse=False) + +reverse = "Cation_Beta_Scission" +reversible = True +autoGenerated = True +reactantNum = 2 +productNum = 2 + +recipe(actions=[ + ['LOSE_RADICAL', '*3', 1], + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*2', 1, '*3'], + ['GAIN_RADICAL', '*1', 1], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *1 R u0 {2,S} +2 *2 [F,Cl] u0 {1,S} +3 *3 Li u1 p0 c0 +""", + kinetics = None, +) + + +tree( +""" +L1: Root +""" +) diff --git a/input/kinetics/families/Li_Abstraction/training/dictionary.txt b/input/kinetics/families/Li_Abstraction/training/dictionary.txt new file mode 100644 index 0000000000..5c45efc662 --- /dev/null +++ b/input/kinetics/families/Li_Abstraction/training/dictionary.txt @@ -0,0 +1,33 @@ +FLi +1 *2 F u0 p3 c0 {2,S} +2 *3 Li u0 p0 c0 {1,S} + +CH3 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH3F +1 *2 F u0 p3 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +Li +multiplicity 2 +1 *3 Li u1 p0 c0 + +ClLi +1 *2 Cl u0 p3 c0 {2,S} +2 *3 Li u0 p0 c0 {1,S} + +CH3Cl +1 *2 Cl u0 p3 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + diff --git a/input/kinetics/families/Li_Abstraction/training/reactions.py b/input/kinetics/families/Li_Abstraction/training/reactions.py new file mode 100644 index 0000000000..10e80f1f55 --- /dev/null +++ b/input/kinetics/families/Li_Abstraction/training/reactions.py @@ -0,0 +1,85 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Li_Abstraction/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 1, + label = "FLi + CH3 <=> CH3F + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.14134e+06,'cm^3/(mol*s)'), n=2.18948, Ea=(140.779,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8681935378213759,B=2.373498032935028,E=0.32859248603303737,L=5.004153890392606,A=0.8849787213003473,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [CH3] + [Li]F <=> [Li] + CF +TS method summary for TS2 in [CH3] + [Li]F <=> [Li] + CF: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 4.49673700 -1.13011800 1.39763100 +C 1.75580400 0.00037500 0.06602800 +F 3.42440700 -0.39159000 0.25679400 +H 1.58109900 0.66479500 0.90113000 +H 1.28598600 -0.97216800 0.11894400 +H 1.79999200 0.45924600 -0.91097200 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2138.0682833668507 J/mol +""", +) + +entry( + index = 2, + label = "ClLi + CH3 <=> CH3Cl + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.57736e+07,'cm^3/(mol*s)'), n=1.91726, Ea=(119.96,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.40096476096442,B=0.7611537028291462,E=0.36695032193123533,L=5.182274882516309,A=0.578711830957878,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [CH3] + [Li]Cl <=> [Li] + CCl +TS method summary for TS3 in [CH3] + [Li]Cl <=> [Li] + CCl: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 3.00547500 -0.87557900 -3.79036700 +C 1.88221400 0.13984100 -0.18786500 +Cl 3.00971200 0.32165900 -1.76333600 +H 2.24700300 0.89978200 0.49361100 +H 2.03861700 -0.86850900 0.17807800 +H 0.86741800 0.32211300 -0.52269700 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1761.0833142781657 J/mol +""", +) + From 2c742489f288ccf57766f9640342d7efbf0f0c45 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 14 Dec 2021 17:08:11 -0500 Subject: [PATCH 32/81] R_Addition_MultipleBond_Disprop family --- .../R_Addition_MultipleBond_Disprop/groups.py | 61 +++ .../training/dictionary.txt | 276 ++++++++++ .../training/reactions.py | 491 ++++++++++++++++++ 3 files changed, 828 insertions(+) create mode 100644 input/kinetics/families/R_Addition_MultipleBond_Disprop/groups.py create mode 100644 input/kinetics/families/R_Addition_MultipleBond_Disprop/training/dictionary.txt create mode 100644 input/kinetics/families/R_Addition_MultipleBond_Disprop/training/reactions.py diff --git a/input/kinetics/families/R_Addition_MultipleBond_Disprop/groups.py b/input/kinetics/families/R_Addition_MultipleBond_Disprop/groups.py new file mode 100644 index 0000000000..57280c4653 --- /dev/null +++ b/input/kinetics/families/R_Addition_MultipleBond_Disprop/groups.py @@ -0,0 +1,61 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "R_Addition_MultipleBond_Disprop/groups" +shortDesc = u"" +longDesc = u""" +""" + +template(reactants=["Root"], products=["RJ_R_Y","R2"], ownReverse=False) + +reverse = "Beta_Scission" +reversible = True +autoGenerated = True +reactantNum = 2 +productNum = 2 + +recipe(actions=[ + ['LOSE_RADICAL', '*3', 1], + ['LOSE_RADICAL', '*6', 1], + ['CHANGE_BOND', '*1', -1, '*2'], + ['FORM_BOND', '*1', 1, '*3'], + ['BREAK_BOND', '*4', 1, '*5'], + ['CHANGE_BOND', '*5', 1, '*6'], + ['CHANGE_BOND', '*2', 1, '*4'], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *1 R!H u0 {2,[D,T,B]} +2 *2 R!H u0 {1,[D,T,B]} {3,[S,D]} +3 *4 R!H u0 {2,[S,D]} {4,S} +4 *5 R!H u0 {5,[S,D]} {3,S} +5 *6 R!H u1 {4,[S,D]} +6 *3 R u1 +""", + kinetics = None, +) + + +tree( +""" +L1: Root +""" +) + +forbidden( + label = "O2d", + group = +""" +1 *1 O u0 {2,D} +2 *2 O u0 {1,D} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) diff --git a/input/kinetics/families/R_Addition_MultipleBond_Disprop/training/dictionary.txt b/input/kinetics/families/R_Addition_MultipleBond_Disprop/training/dictionary.txt new file mode 100644 index 0000000000..9300742241 --- /dev/null +++ b/input/kinetics/families/R_Addition_MultipleBond_Disprop/training/dictionary.txt @@ -0,0 +1,276 @@ +C3H4LiO3 +multiplicity 2 +1 *4 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 *1 O u0 p2 c0 {6,D} +4 *5 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 *6 C u1 p0 c0 {4,S} {10,S} {11,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +Li +multiplicity 2 +1 *3 Li u1 p0 c0 + +CLi2O3 +1 *1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 *4 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 Li u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} + +C2H4 +1 *5 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *6 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C4H6N +multiplicity 2 +1 *1 N u0 p1 c0 {5,T} +2 *5 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *6 C u1 p0 c0 {2,S} {10,S} {11,S} +5 *2 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C2H2LiN +1 *1 N u0 p1 c0 {3,D} {4,S} +2 *4 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C3H5O2 +multiplicity 2 +1 *4 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {5,D} +3 *5 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 *6 C u1 p0 c0 {3,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +CHLiO2 +1 *1 O u0 p2 c0 {3,S} {4,S} +2 *4 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} + +C3H5O2-2 +multiplicity 2 +1 *6 O u1 p2 c0 {4,S} +2 *1 O u0 p2 c0 {5,D} +3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C2H3LiO +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 *4 C u0 p0 c0 {2,D} {6,S} {7,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH2O +1 *6 O u0 p2 c0 {2,D} +2 *5 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C3H7N2 +multiplicity 2 +1 *5 N u0 p1 c0 {3,S} {5,S} {8,S} +2 *1 N u0 p1 c0 {4,D} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {2,D} {3,S} {9,S} +5 *6 C u1 p0 c0 {1,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +C2H4LiN +1 *1 N u0 p1 c0 {2,S} {4,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 *4 C u0 p0 c0 {2,D} {7,S} {8,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CH3N +1 *5 N u0 p1 c0 {2,D} {5,S} +2 *6 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +C4H9O2S +multiplicity 2 +1 *2 S u0 p0 c0 {2,D} {3,D} {4,S} {6,S} +2 *1 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +7 *6 C u1 p0 c0 {5,S} {15,S} {16,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C2H5LiO2S +1 *2 S u0 p0 c0 {2,S} {3,D} {4,S} {5,D} +2 *1 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {1,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {1,D} {10,S} {11,S} +6 *3 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C4H7O +multiplicity 2 +1 *1 O u0 p2 c0 {5,D} +2 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 *6 C u1 p0 c0 {3,S} {11,S} {12,S} +5 *2 C u0 p0 c0 {1,D} {2,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C4H8O +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {11,S} +5 *4 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C5H9O3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {8,S} +2 *4 O u0 p2 c0 {5,S} {8,S} +3 *1 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 *5 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 *6 C u1 p0 c0 {5,S} {16,S} {17,S} +8 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +C3H5LiO3 +1 O u0 p2 c0 {4,S} {6,S} +2 *1 O u0 p2 c0 {6,S} {7,S} +3 *4 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +7 *3 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C5H10O3 +1 *1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {8,S} +3 *4 O u0 p2 c0 {8,D} +4 *3 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +8 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C3H5LiO3-2 +1 *1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 *4 O u0 p2 c0 {6,D} +4 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/R_Addition_MultipleBond_Disprop/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond_Disprop/training/reactions.py new file mode 100644 index 0000000000..df66c56ca1 --- /dev/null +++ b/input/kinetics/families/R_Addition_MultipleBond_Disprop/training/reactions.py @@ -0,0 +1,491 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "R_Addition_MultipleBond_Disprop/training" +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 1, + label = "C3H4LiO3 + Li <=> CLi2O3 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.23949e+06,'cm^3/(mol*s)'), n=2.34337, Ea=(16.2698,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-1.3791416734787092,B=0.9825775784337702,E=1.344561385839825,L=1.6867692078977448,A=2.9918711355986547,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC(=O)OC[CH2] + [Li] <=> C=C + [Li]OC(=O)O[Li] +TS method summary for TS1 in [Li]OC(=O)OC[CH2] + [Li] <=> C=C + [Li]OC(=O)O[Li]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 1.87425800 -2.04299200 -3.07332600 +Li 1.24014100 -0.15538500 -1.27249500 +O 2.82154600 0.46235800 -0.47530800 +C 3.50085500 -0.32785200 -1.18110600 +O 2.93902200 -1.11785300 -2.03089600 +O 4.79372500 -0.30481500 -1.00802000 +C 5.85165800 -1.68424300 -2.25495500 +C 7.14070000 -1.45297600 -1.87549700 +H 7.58629300 -1.98304400 -1.04193200 +H 7.73833200 -0.68372700 -2.35031200 +H 5.44554600 -1.22113500 -3.14361200 +H 5.29429900 -2.51368000 -1.84205000 + +1D rotors: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 1], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molTwo consecutive points are inconsistent by more than 1.98 kJ/mol +* Invalidated! pivots: [7, 8], dihedral: [11, 7, 8, 9], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 8067.650715137258 J/mol +""", +) + +entry( + index = 2, + label = "C4H6N + Li <=> C2H2LiN + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(162517,'cm^3/(mol*s)'), n=2.55635, Ea=(59.4607,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: N#CCC[CH2] + [Li] <=> C=C + [Li]N=C=C +TS method summary for TS4 in N#CCC[CH2] + [Li] <=> C=C + [Li]N=C=C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 2.20866700 -3.26362100 0.69535500 +N 2.76324600 -1.36738800 0.52284100 +C 3.08763300 -0.25769800 0.42194700 +C 3.55202200 1.05372200 0.27042400 +C 5.61636500 0.76198000 -0.55956300 +C 6.13960300 2.01125800 -0.73612200 +H 5.99188800 2.56160300 -1.65835400 +H 6.67588100 2.51773700 0.05829500 +H 3.80464300 1.58961900 1.17622700 +H 3.12229100 1.63338000 -0.53630400 +H 5.22760700 0.20947200 -1.40717800 +H 5.90695700 0.16590300 0.29781600 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 3, + label = "C3H5O2 + Li <=> CHLiO2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(419384,'cm^3/(mol*s)'), n=2.21898, Ea=(48.2832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.0247091484586592,B=2.5777645372278832,E=0.3431344611927818,L=9.346538089381045,A=0.8860009592023523,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: O=COC[CH2] + [Li] <=> C=C + [Li]OC=O +TS method summary for TS5 in O=COC[CH2] + [Li] <=> C=C + [Li]OC=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 1.47146600 0.74106900 0.34679500 +O 1.74203700 -0.90158000 -0.33076200 +C 3.01837200 -0.90979200 0.01521300 +O 3.16343900 0.14671400 0.94399000 +C 5.05439400 1.01094500 0.89916500 +C 5.82789100 0.09990700 1.55097100 +H 6.29799000 -0.71908900 1.01934900 +H 5.93637200 0.12012200 2.62899600 +H 3.47455200 -1.85913300 0.33255600 +H 5.03391400 1.04006800 -0.18277800 +H 4.67644000 1.88053200 1.42227500 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [5, 6], dihedral: [10, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2119.3556871894884 J/mol +""", +) + +entry( + index = 4, + label = "C3H5O2-2 + Li <=> C2H3LiO + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.74272e+07,'cm^3/(mol*s)'), n=2.05933, Ea=(-27.3358,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.2490249849978214,B=2.6960753668589854,E=2.1706425235190108,L=14.985510873166351,A=0.7334126588566799,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: O=CCC[O] + [Li] <=> O=C + [Li]OC=C +TS method summary for TS6 in O=CCC[O] + [Li] <=> O=C + [Li]OC=C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.12483600 1.05743400 -1.25410700 +O 1.46505300 0.73245600 -1.16275100 +C 2.74034000 0.37502600 -1.09913800 +C 3.04331700 -0.78995100 -0.24359400 +C 5.23224300 -1.20192000 -0.57446500 +O 5.53528300 -2.13497400 0.16495700 +H 3.49482900 1.15012100 -1.25222600 +H 3.09995100 -0.67302800 0.84369900 +H 2.69585800 -1.77304600 -0.55668300 +H 5.44674400 -0.15439900 -0.29353200 +H 4.98321600 -1.36209900 -1.63871500 + +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 0.15 kJ/mol (set as a FreeRotor) +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 8], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1868.0308622468697 J/mol +""", +) + +entry( + index = 5, + label = "C3H7N2 + Li <=> C2H4LiN + CH3N", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.45437e+09,'cm^3/(mol*s)'), n=0.869935, Ea=(-36.817,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: N=CCN[CH2] + [Li] <=> N=C + [Li]NC=C +TS method summary for TS9 in N=CCN[CH2] + [Li] <=> N=C + [Li]NC=C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 1.43792400 2.18346800 3.13495900 +N 1.34945800 2.03367400 1.29552300 +C 1.99493600 1.25306300 0.41510400 +C 2.96296800 0.23412800 0.92093300 +N 4.27184500 0.83660900 1.22913800 +C 5.23741200 0.10972200 1.89794800 +H 5.27720600 -0.95423700 1.69896300 +H 6.15316900 0.62651600 2.15482900 +H 0.80698400 2.74089000 0.80369300 +H 1.97804700 1.46965400 -0.65057600 +H 3.11843300 -0.55503700 0.17739200 +H 2.55868300 -0.25464600 1.82436900 +H 4.22048000 1.82091600 1.45401500 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Could not read energies +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 6, + label = "C4H9O2S + Li <=> C2H5LiO2S + C2H4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(312580,'cm^3/(mol*s)'), n=2.72776, Ea=(68.0852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: O=S(=O)(C)CC[CH2] + [Li] <=> C=C + [Li]OS(=O)(=C)C +TS method summary for TS1 in O=S(=O)(C)CC[CH2] + [Li] <=> C=C + [Li]OS(=O)(=C)C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.23360500 -0.43826800 1.05757300 +O 1.85305100 -0.48614800 0.18589400 +S 3.03288500 0.16000500 -0.45526700 +O 4.11761400 -0.69474000 -0.93728000 +C 2.38600100 1.10779500 -1.85159000 +C 3.67254200 1.32635100 0.68881200 +C 4.48291700 -0.08700100 2.46471000 +C 5.08941300 0.77695100 3.31110200 +H 4.54151500 1.26621700 4.10890900 +H 6.13803800 1.03308600 3.20640600 +H 1.96675400 0.37577700 -2.54325400 +H 3.21334900 1.64592300 -2.31400900 +H 1.61020800 1.78181000 -1.48749800 +H 2.93045600 1.89337800 1.23838600 +H 4.61031100 1.78138900 0.39657800 +H 3.46456700 -0.41452700 2.64278500 +H 5.05211100 -0.65010600 1.73396300 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +pivots: [3, 6], dihedral: [2, 3, 6, 14], rotor symmetry: 1, max scan energy: 14.75 kJ/mol +pivots: [3, 5], dihedral: [2, 3, 5, 11], rotor symmetry: 3, max scan energy: 10.77 kJ/mol +* Invalidated! pivots: [7, 8], dihedral: [16, 7, 8, 9], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 7, + label = "C4H7O + C2H5 <=> C4H8O + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00014888,'cm^3/(mol*s)'), n=4.19462, Ea=(96.1568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.249762479827305,B=0.15073926135565738,E=0.365495135486543,L=3.0529218751533116,A=-0.05234289083492228,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: O=CCC[CH2] + C[CH2] <=> C=C + CCOC=C +TS method summary for TS2 in O=CCC[CH2] + C[CH2] <=> C=C + CCOC=C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +C 1.80499000 -0.31672700 -0.13698200 +C 3.11562500 -0.58331900 0.57687900 +H 2.96837500 -0.64397400 1.66347700 +H 3.84416000 0.21178900 0.37787500 +O 3.64516200 -1.82826200 0.10708300 +C 4.79558600 -2.24513600 0.72170700 +C 5.33927400 -3.54792400 0.32389400 +C 4.64293600 -3.98413200 -1.82976400 +C 5.01988400 -5.24577300 -2.16574500 +H 4.38950700 -6.10175000 -1.95087900 +H 5.99028500 -5.45304700 -2.60353700 +H 1.95689000 -0.25982400 -1.21717700 +H 1.38175600 0.63295900 0.20133600 +H 1.08171000 -1.10904600 0.06903800 +H 4.92338500 -1.88552200 1.74729600 +H 6.40068500 -3.60205000 0.10302900 +H 4.94526700 -4.44913500 0.79888300 +H 5.21896500 -3.12936800 -2.16467800 +H 3.63061500 -3.76903800 -1.51360500 + +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 5], rotor symmetry: 3, max scan energy: 12.42 kJ/mol +pivots: [2, 5], dihedral: [1, 2, 5, 6], rotor symmetry: 1, max scan energy: 21.66 kJ/mol +pivots: [5, 6], dihedral: [2, 5, 6, 7], rotor symmetry: 3, max scan energy: 30.90 kJ/mol +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 16], invalidation reason: Two consecutive points are inconsistent by more than 10.51 kJ/molTwo consecutive points are inconsistent by more than 10.51 kJ/molTwo consecutive points are inconsistent by more than 10.60 kJ/mol +* Invalidated! pivots: [8, 9], dihedral: [18, 8, 9, 10], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 195.65591478399634 J/mol +""", +) + +entry( + index = 8, + label = "C5H9O3 + Li <=> C3H5LiO3 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.5603e+07,'cm^3/(mol*s)'), n=1.70021, Ea=(38.7352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.1943783976602214,B=0.894154843812189,E=5.394280864555017,L=8.956244842828797,A=0.23494209646668668,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: CCOC(=O)OC[CH2] + [Li] <=> C=C + [Li]OC(=O)OCC +TS method summary for TS3 in CCOC(=O)OC[CH2] + [Li] <=> C=C + [Li]OC(=O)OCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 6.15090500 0.72133600 0.42432000 +C 0.69762600 -1.44643100 0.53480800 +C 2.11807200 -0.92420900 0.60007900 +O 2.38556900 -0.25306300 -0.65733700 +C 3.60042300 0.29329700 -0.82256500 +O 4.45641600 0.21443300 0.08917100 +O 3.73553900 0.85755400 -1.95701200 +C 5.57908600 1.62870500 -2.07928300 +C 5.58464500 2.22255700 -3.39086700 +H 5.26738000 3.24626900 -3.53806700 +H 5.88708100 1.65063700 -4.25790300 +H 0.45342500 -1.96207500 1.46758300 +H 0.57798900 -2.15182500 -0.29021500 +H -0.01338200 -0.62914800 0.39670900 +H 2.84317900 -1.73058800 0.73052300 +H 2.25294100 -0.21082900 1.41613000 +H 6.11245900 0.69387500 -1.93751400 +H 5.49418900 2.28581200 -1.21934500 + +1D rotors: +pivots: [2, 3], dihedral: [12, 2, 3, 4], rotor symmetry: 3, max scan energy: 12.87 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 32.24 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 2, max scan energy: 33.94 kJ/mol +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 1], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +pivots: [8, 9], dihedral: [17, 8, 9, 10], rotor symmetry: 2, max scan energy: 7.62 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 14583.764309070988 J/mol +""", +) + +entry( + index = 9, + label = "C5H9O3 + C2H5 <=> C5H10O3 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(20.523,'cm^3/(mol*s)'), n=2.58803, Ea=(182.358,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.7109399685673664,B=0.5561097043959204,E=0.394916410780481,L=4.3126161018203115,A=-0.0721543234535927,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: CCOC(=O)OC[CH2] + C[CH2] <=> C=C + CCOC(=O)OCC +TS method summary for TS4 in CCOC(=O)OC[CH2] + C[CH2] <=> C=C + CCOC(=O)OCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +C 1.65518400 -1.33932100 -1.76538000 +C 1.68476400 -1.53804000 -0.42800400 +O 3.68496600 -0.66602300 -0.03318800 +C 4.60513800 -1.65814800 -0.02060600 +O 5.75382300 -1.20329200 0.60473400 +C 5.65511000 -0.89378100 2.00927500 +C 5.52569200 0.60020800 2.25601300 +O 4.87889000 -2.29493900 -1.18961300 +C 5.40351100 -1.47316800 -2.27215700 +C 5.67501200 -2.38331600 -3.45207000 +H 6.07206900 -1.80284300 -4.28995700 +H 6.40509500 -3.15166600 -3.18815800 +H 2.05331700 -2.07823000 -2.45038600 +H 1.27485600 -0.41797600 -2.19155400 +H 1.25203400 -0.82044500 0.25639900 +H 2.00216700 -2.48468800 -0.00918700 +H 6.57860000 -1.28138800 2.44770200 +H 4.81175700 -1.44529300 2.43354800 +H 6.36372700 1.14026100 1.80875700 +H 5.52429300 0.80017200 3.33224100 +H 4.59691200 0.98005100 1.82599400 +H 4.66607900 -0.70228700 -2.51649200 +H 6.31818600 -0.98426300 -1.92572100 +H 4.75944600 -2.88035100 -3.78232500 + +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [13, 1, 2, 15], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [4, 8], dihedral: [3, 4, 8, 9], invalidation reason: Another conformer for TS4 exists which is 7.80 kJ/mol lower.Another conformer for TS4 exists which is 7.80 kJ/mol lower. But unable to propose troubleshooting methods. +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 14.36 kJ/mol +pivots: [6, 7], dihedral: [5, 6, 7, 19], rotor symmetry: 3, max scan energy: 13.46 kJ/mol +pivots: [8, 9], dihedral: [4, 8, 9, 10], rotor symmetry: 1, max scan energy: 20.65 kJ/mol +pivots: [9, 10], dihedral: [8, 9, 10, 11], rotor symmetry: 3, max scan energy: 12.05 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 250.18842050131107 J/mol +""", +) + +entry( + index = 10, + label = "C3H4LiO3 + C2H5 <=> C3H5LiO3-2 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.734475,'cm^3/(mol*s)'), n=3.69312, Ea=(202.73,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.4561557547476465,B=2.2803199654633044,E=1.3183361925504222,L=11.121493210990602,A=0.5459030628779227,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC(=O)OC[CH2] + C[CH2] <=> C=C + [Li]OC(=O)OCC +TS method summary for TS5 in [Li]OC(=O)OC[CH2] + C[CH2] <=> C=C + [Li]OC(=O)OCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +C 0.67288600 -1.17516800 0.31294700 +C 2.06435500 -1.66195100 0.67939600 +H 2.18645600 -1.69956000 1.76596700 +H 2.25015400 -2.66470800 0.28021300 +Li 3.64481700 0.47057400 -1.10250800 +O 5.09535600 -0.55989900 -0.88559200 +C 4.47601700 -1.30189500 -0.03667000 +O 3.03995900 -0.76927000 0.12909600 +O 4.95765600 -1.40359200 1.23187000 +C 7.59816500 -0.88988500 1.21102200 +C 7.68720200 -2.15273000 0.78372600 +H 7.92758900 -2.96752900 1.45825400 +H 7.49700000 -2.40859500 -0.25216300 +H 0.49240700 -0.16951500 0.70265000 +H -0.08183600 -1.84165200 0.74047600 +H 0.53369900 -1.16144200 -0.77201300 +H 7.76951000 -0.62851800 2.24971700 +H 7.33726200 -0.08794200 0.53227400 + +1D rotors: +pivots: [1, 2], dihedral: [14, 1, 2, 8], rotor symmetry: 3, max scan energy: 14.10 kJ/mol +* Invalidated! pivots: [2, 8], dihedral: [1, 2, 8, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molTwo consecutive points are inconsistent by more than 0.24 kJ/mol +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 2], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molTwo consecutive points are inconsistent by more than 0.08 kJ/mol +* Invalidated! pivots: [10, 11], dihedral: [17, 10, 11, 12], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1431.1465293831595 J/mol +""", +) + From 371b9ec5defaae8b7b397356a5dd33021119fb0e Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 14 Dec 2021 17:09:01 -0500 Subject: [PATCH 33/81] allow retroene for Li --- input/kinetics/families/Retroene/groups.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/input/kinetics/families/Retroene/groups.py b/input/kinetics/families/Retroene/groups.py index 955c22489e..53a6529df9 100644 --- a/input/kinetics/families/Retroene/groups.py +++ b/input/kinetics/families/Retroene/groups.py @@ -37,7 +37,7 @@ 3 *2 R!H u0 {1,[S,D]} {5,[D,T,B]} 4 *5 R!H u0 {2,[S,D]} {6,S} 5 *1 R!H u0 {3,[D,T,B]} -6 *6 H u0 {4,S} +6 *6 [H,Li] u0 {4,S} """, kinetics = None, ) From 765b70b52b28bea21870d104c67c764b8ad5e1da Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 14 Dec 2021 17:09:41 -0500 Subject: [PATCH 34/81] allow Lirad for Substitution_O --- input/kinetics/families/Substitution_O/groups.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/input/kinetics/families/Substitution_O/groups.py b/input/kinetics/families/Substitution_O/groups.py index e85999941a..d4432d935d 100644 --- a/input/kinetics/families/Substitution_O/groups.py +++ b/input/kinetics/families/Substitution_O/groups.py @@ -34,7 +34,7 @@ 1 *1 O u0 {2,S} {3,S} 2 *2 R u[0,1] {1,S} 3 R u0 {1,S} -4 *3 [H,C,O,N,S] u[1,2] +4 *3 [H,C,O,N,S,Li] u[1,2] """, kinetics = None, ) From 38050fb7b85ac07de8812efc4db6b3e9337ff95e Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 14 Dec 2021 17:10:14 -0500 Subject: [PATCH 35/81] add Li training reaction to H_Abstraction --- .../H_Abstraction/training/dictionary.txt | 11 +- .../H_Abstraction/training/reactions.py | 6277 +++++++++-------- 2 files changed, 3166 insertions(+), 3122 deletions(-) diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt index af04932154..d2641a2a10 100644 --- a/input/kinetics/families/H_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt @@ -5531,7 +5531,6 @@ multiplicity 2 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} - C6H5-3 multiplicity 2 1 C u0 p0 c0 {2,B} {3,B} {8,S} @@ -5906,4 +5905,12 @@ multiplicity 2 32 H u0 p0 c0 {12,S} 33 H u0 p0 c0 {13,S} 34 H u0 p0 c0 {14,S} -35 H u0 p0 c0 {18,S} \ No newline at end of file +35 H u0 p0 c0 {18,S} + +HLi +1 *1 Li u0 p0 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +Li +multiplicity 2 +1 *3 Li u1 p0 c0 diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index 62cd6344f6..44c5110460 100755 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -14,7 +14,7 @@ kinetics = Arrhenius(A=(5.76,'cm^3/(mol*s)'), n=3.16, Ea=(0.75,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + *CH2CH2CH2CH2OH = nButanol + HO2 @@ -42,7 +42,7 @@ kinetics = Arrhenius(A=(1.35,'cm^3/(mol*s)'), n=3.42, Ea=(1.43,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3*CHCH2CH2OH = nButanol + HO2 @@ -70,7 +70,7 @@ kinetics = Arrhenius(A=(0.629,'cm^3/(mol*s)'), n=3.52, Ea=(1.61,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2*CHCH2OH = nButanol + HO2 @@ -98,7 +98,7 @@ kinetics = Arrhenius(A=(2.97,'cm^3/(mol*s)'), n=3.39, Ea=(1.4,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2CH2*CHOH = nButanol + HO2 @@ -126,7 +126,7 @@ kinetics = Arrhenius(A=(11.5,'cm^3/(mol*s)'), n=2.94, Ea=(0.46,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + *CH2CH2CH[OH]CH3 = 2-Butanol + HO2 @@ -146,7 +146,7 @@ kinetics = Arrhenius(A=(1.75,'cm^3/(mol*s)'), n=2.91, Ea=(-0.41,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3*CHCH[OH]CH3 = 2-Butanol + HO2 @@ -166,7 +166,7 @@ kinetics = Arrhenius(A=(34.6,'cm^3/(mol*s)'), n=3.05, Ea=(1.02,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2*C[OH]CH3 = 2-Butanol + HO2 @@ -186,7 +186,7 @@ kinetics = Arrhenius(A=(0.611,'cm^3/(mol*s)'), n=3.53, Ea=(1.52,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2CH[OH]*CH2 = 2-Butanol + HO2 @@ -206,7 +206,7 @@ kinetics = Arrhenius(A=(0.42,'cm^3/(mol*s)'), n=3.53, Ea=(1.56,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + HOC[*CH2][CH3][CH3] = tert-Butanol + HO2 @@ -226,7 +226,7 @@ kinetics = Arrhenius(A=(0.0613,'cm^3/(mol*s)'), n=3.95, Ea=(12.22,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections CH2O + H2C=C[*CH2][CH3] = HCO + H2C=C[CH3]2 @@ -239,10 +239,10 @@ electronic spin multiplicity was 1 for CH2O and iso-butene; the electronic spin multiplicity for all others was 2. There are no rate coefficients for this reaction in the literature (based on MRH's limited search). - Tsang {J. Phys. Chem. Ref. Data 20 (1991) 221-273} recommends the following for the reaction of + Tsang {J. Phys. Chem. Ref. Data 20 (1991) 221-273} recommends the following for the reaction of CH2O + H2C=CH-*CH2 = HCO + H2C=CH-CH3: k(T) = 1.26e+08 * T^1.9 * exp(-18.184 kcal/mol / RT) cm3 mol-1 s-1. This rate coefficient is 25-85x faster than MRH's calculation over the range 600-2000K. - + The previous estimate by RMG for this reaction was: k(T) = 5.500e+03 * T^2.81 * exp(-5.86 kcal/mol / RT) cm3 mol-1 s-1. This rate coefficient is 80-13,000x faster than MRH's calculation over the range 600-2000K. """, @@ -255,7 +255,7 @@ kinetics = Arrhenius(A=(1.822e-06,'cm^3/(mol*s)'), n=5.11, Ea=(5.69,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -276,7 +276,7 @@ kinetics = Arrhenius(A=(2.12e-06,'cm^3/(mol*s)'), n=5.06, Ea=(4.89,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -297,7 +297,7 @@ kinetics = Arrhenius(A=(5.034e-05,'cm^3/(mol*s)'), n=4.89, Ea=(4.32,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -318,7 +318,7 @@ kinetics = Arrhenius(A=(8.64e-05,'cm^3/(mol*s)'), n=4.52, Ea=(1.46,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -339,7 +339,7 @@ kinetics = Arrhenius(A=(2.946e-05,'cm^3/(mol*s)'), n=5.07, Ea=(3.66,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -360,7 +360,7 @@ kinetics = Arrhenius(A=(3.498,'cm^3/(mol*s)'), n=3.74, Ea=(1.45,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -381,7 +381,7 @@ kinetics = Arrhenius(A=(0.0001008,'cm^3/(mol*s)'), n=4.75, Ea=(4.13,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -406,7 +406,7 @@ kinetics = Arrhenius(A=(4.92e-06,'cm^3/(mol*s)'), n=4.98, Ea=(3.18,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -431,7 +431,7 @@ kinetics = Arrhenius(A=(9.33e-06,'cm^3/(mol*s)'), n=4.97, Ea=(3.64,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -452,7 +452,7 @@ kinetics = Arrhenius(A=(0.357,'cm^3/(mol*s)'), n=3.9, Ea=(1.81,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -473,7 +473,7 @@ kinetics = Arrhenius(A=(1.926e-05,'cm^3/(mol*s)'), n=5.28, Ea=(7.78,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -498,7 +498,7 @@ kinetics = Arrhenius(A=(1.41e-05,'cm^3/(mol*s)'), n=4.83, Ea=(4.37,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -523,7 +523,7 @@ kinetics = Arrhenius(A=(8.5e-06,'cm^3/(mol*s)'), n=5.01, Ea=(5.01,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -544,7 +544,7 @@ kinetics = Arrhenius(A=(0.03042,'cm^3/(mol*s)'), n=4.52, Ea=(2.34,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -565,7 +565,7 @@ kinetics = Arrhenius(A=(5.49,'cm^3/(mol*s)'), n=3.33, Ea=(0.63,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -590,7 +590,7 @@ kinetics = Arrhenius(A=(0.0001866,'cm^3/(mol*s)'), n=4.87, Ea=(3.5,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -611,7 +611,7 @@ kinetics = Arrhenius(A=(0.0256,'cm^3/(mol*s)'), n=4.09, Ea=(1.31,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -632,7 +632,7 @@ kinetics = Arrhenius(A=(0.000312,'cm^3/(mol*s)'), n=4.31, Ea=(3.39,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -653,7 +653,7 @@ kinetics = Arrhenius(A=(0.000485,'cm^3/(mol*s)'), n=4.37, Ea=(9.66,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -674,7 +674,7 @@ kinetics = Arrhenius(A=(0.00368,'cm^3/(mol*s)'), n=4.02, Ea=(7.92,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -695,7 +695,7 @@ kinetics = Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.84, Ea=(3.03,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -716,7 +716,7 @@ kinetics = Arrhenius(A=(4.512e-07,'cm^3/(mol*s)'), n=5.77, Ea=(12.04,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -737,7 +737,7 @@ kinetics = Arrhenius(A=(0.00346998,'cm^3/(mol*s)'), n=4.65, Ea=(9.78,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ SSM CBS-QB3 calculations w/RRHO. @@ -758,7 +758,7 @@ kinetics = Arrhenius(A=(0.875,'cm^3/(mol*s)'), n=3.59, Ea=(-4.03,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ SSM CBS-QB3 calculations w/RRHO. The rate rule is valid in a range of temperature from 300 -2000 K. @@ -781,7 +781,7 @@ kinetics = Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(7.16,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ SSM CBS-QB3 calculations w/RRHO. The rate rule is valid in a range of temperature from 300 -2000 K. @@ -804,7 +804,7 @@ kinetics = Arrhenius(A=(2,'cm^3/(mol*s)'), n=3.52, Ea=(-7.48,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to account for summetry of H2O2 The rate rule is valid in a range of temperature from 300 -2000 K. @@ -827,7 +827,7 @@ kinetics = Arrhenius(A=(0.0699,'cm^3/(mol*s)','*|/',3), n=3.75, Ea=(10.89,'kcal/mol','+|-',2), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MHS CBS-QB3 w/1dHR calculations""", - longDesc = + longDesc = """ Exact reaction: HOOH + *O-CH=CH-C2H5 <=> HO-CH=CH-C2H5 + HOO* Rxn family nodes: H2O2 + InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3 @@ -855,7 +855,7 @@ kinetics = Arrhenius(A=(0.184,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(6.63,'kcal/mol','+|-',2), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MHS CBS-QB3 w/1dHR calculations""", - longDesc = + longDesc = """ Exact reaction: HOOH + *O-O-CH3 <=> HO-O-CH3 + HOO* Rxn family nodes: H2O2 + OOCH3 @@ -883,7 +883,7 @@ kinetics = Arrhenius(A=(0.01482,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(8.016,'kcal/mol','+|-',2), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations, w/1dHR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/1d hindered rotor corrections Exact reaction: CH3CH2CH=CH2 + OOCH3 = HOOCH3 + CH3CHCH=CH2 @@ -920,7 +920,7 @@ kinetics = Arrhenius(A=(0.0351,'cm^3/(mol*s)','*|/',3), n=4.22, Ea=(9.86,'kcal/mol','+|-',2), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MHS CBS-QB3 w/1dHR calculations""", - longDesc = + longDesc = """ MHS CBS-QB3 calculations w/1d hindered rotor corrections Exact reaction: *CH2-CH=CH2 + H2O2 = CH3-CH=CH2 + HO2 @@ -948,7 +948,7 @@ kinetics = Arrhenius(A=(0.000191,'cm^3/(mol*s)','*|/',3), n=4.25, Ea=(0.81,'kcal/mol','+|-',2), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MHS CBS-QB3 w/o 1dHR calculations""", - longDesc = + longDesc = """ MHS CBS-QB3 calculations without 1d hindered rotor correction (due to presence of hydrogen bond interactions) Exact reaction: HO2 + CH3-CH2-CH2-CH=O = H2O2 + CH3-CH2-CH2-C*=O @@ -969,7 +969,7 @@ kinetics = Arrhenius(A=(2.35e-06,'cm^3/(mol*s)'), n=4.84, Ea=(4.27,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -994,7 +994,7 @@ kinetics = Arrhenius(A=(132.6,'cm^3/(mol*s)'), n=3.29, Ea=(-1,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""", - longDesc = + longDesc = """ CC(=O)C + OH --> CJC(=O)C + H2O @@ -1017,7 +1017,7 @@ kinetics = Arrhenius(A=(399,'cm^3/(mol*s)'), n=3.08, Ea=(-0.9433,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""", - longDesc = + longDesc = """ CC(=O)CC + OH --> CJC(=O)CC + H2O @@ -1040,7 +1040,7 @@ kinetics = Arrhenius(A=(236,'cm^3/(mol*s)'), n=3.15, Ea=(-3.048,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""", - longDesc = + longDesc = """ CC(=O)CC + OH --> CC(=)CJC + H2O @@ -1063,7 +1063,7 @@ kinetics = Arrhenius(A=(1.35,'cm^3/(mol*s)'), n=3.81, Ea=(-2.897,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""", - longDesc = + longDesc = """ CC(=O)CC + OH --> CC(=O)CCJ + H2O @@ -1086,7 +1086,7 @@ kinetics = Arrhenius(A=(2568,'cm^3/(mol*s)'), n=2.9, Ea=(-1.0505,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""", - longDesc = + longDesc = """ CC(=O)C(C)C + OH --> CJC(=O)C(C)C @@ -1109,7 +1109,7 @@ kinetics = Arrhenius(A=(4920,'cm^3/(mol*s)'), n=2.7, Ea=(-4.033,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""", - longDesc = + longDesc = """ CC(=O)C(C)C + OH --> CC(=O)CJ(C)C @@ -1132,7 +1132,7 @@ kinetics = Arrhenius(A=(15.54,'cm^3/(mol*s)'), n=3.54, Ea=(-2.907,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""", - longDesc = + longDesc = """ CC(=O)C(C)C + OH --> CC(=O)C(C)CJ + H2O @@ -1155,7 +1155,7 @@ kinetics = Arrhenius(A=(3610,'cm^3/(mol*s)'), n=2.89, Ea=(-2291,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Zador CCSD(T) calc""", - longDesc = + longDesc = """ Rate comes from quantum calculation by J. Zador at CCSD(T) level [ This rate was obtained by personal communication as of Sept 2012] @@ -1169,7 +1169,7 @@ kinetics = Arrhenius(A=(469,'cm^3/(mol*s)'), n=3.02, Ea=(66.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Glarborg CBS-QB3 calc""", - longDesc = + longDesc = """ Rate comes from quantum calculation at CBS-QB3 level J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 @@ -1183,7 +1183,7 @@ kinetics = Arrhenius(A=(263,'cm^3/(mol*s)'), n=3.41, Ea=(42.2,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Glarborg CBS-QB3 calc""", - longDesc = + longDesc = """ Rate comes from quantum calculation at CBS-QB3 level J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 @@ -1197,7 +1197,7 @@ kinetics = Arrhenius(A=(512,'cm^3/(mol*s)'), n=3.39, Ea=(43.2,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Glarborg CBS-QB3 calc""", - longDesc = + longDesc = """ Rate comes from quantum calculation at CBS-QB3 level J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 @@ -1211,7 +1211,7 @@ kinetics = Arrhenius(A=(3.16e+06,'cm^3/(mol*s)'), n=1.79, Ea=(34.6,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Glarborg CBS-QB3 calc""", - longDesc = + longDesc = """ Rate comes from quantum calculation at CBS-QB3 level J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 @@ -1225,7 +1225,7 @@ kinetics = Arrhenius(A=(19400,'cm^3/(mol*s)'), n=2.53, Ea=(31.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Glarborg CBS-QB3 calc""", - longDesc = + longDesc = """ Rate comes from quantum calculation at CBS-QB3 level J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 @@ -1239,7 +1239,7 @@ kinetics = Arrhenius(A=(0.178,'cm^3/(mol*s)'), n=3.31, Ea=(81.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Glarborg CBS-QB3 calc""", - longDesc = + longDesc = """ Rate comes from quantum calculation at CBS-QB3 level J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 @@ -1253,7 +1253,7 @@ kinetics = Arrhenius(A=(1.2,'cm^3/(mol*s)'), n=3.79, Ea=(9.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Glarborg CBS-QB3 calc""", - longDesc = + longDesc = """ Rate comes from quantum calculation at CBS-QB3 level J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 @@ -1267,7 +1267,7 @@ kinetics = Arrhenius(A=(13.2,'cm^3/(mol*s)'), n=3.4, Ea=(0.4,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Glarborg CBS-QB3 calc""", - longDesc = + longDesc = """ Rate comes from quantum calculation at CBS-QB3 level J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 @@ -1281,7 +1281,7 @@ kinetics = Arrhenius(A=(162,'cm^3/(mol*s)'), n=3.32, Ea=(36.5,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Glarborg CBS-QB3 calc""", - longDesc = + longDesc = """ Rate comes from quantum calculation at CBS-QB3 level J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 @@ -1295,7 +1295,7 @@ kinetics = Arrhenius(A=(151,'cm^3/(mol*s)'), n=3.37, Ea=(30.2,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Glarborg CBS-QB3 calc""", - longDesc = + longDesc = """ Rate comes from quantum calculation at CBS-QB3 level J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 @@ -1309,7 +1309,7 @@ kinetics = Arrhenius(A=(66.2,'cm^3/(mol*s)'), n=3.32, Ea=(8.01,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Glarborg CBS-QB3 calc""", - longDesc = + longDesc = """ Rate comes from quantum calculation at CBS-QB3 level J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 @@ -1323,7 +1323,7 @@ kinetics = Arrhenius(A=(1.48e+22,'cm^3/(mol*s)'), n=-3.37, Ea=(5429,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ k8 in S. Xu, M.C. Lin, Proceedings of the Combustion Institute, 2009, 32, 99-106, doi: 10.1016/j.proci.2008.07.011 Done at the CCSD(T)/6-311+G(3df,2p)//CCSD/6-311++G(d,p) level of theory @@ -1338,7 +1338,7 @@ kinetics = Arrhenius(A=(1.61e+08,'cm^3/(mol*s)'), n=1.25, Ea=(24443,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ k13 in S. Xu, M.C. Lin, Proceedings of the Combustion Institute, 2009, 32, 99-106, doi: 10.1016/j.proci.2008.07.011 Done at the CCSD(T)/6-311+G(3df,2p)//CCSD/6-311++G(d,p) level of theory @@ -1353,7 +1353,7 @@ kinetics = Arrhenius(A=(1.6e+14,'cm^3/(mol*s)'), n=0, Ea=(25138,'cal/mol'), T0=(1,'K')), rank = 1, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ D.F. Davidson, R.K. Hanson, Int. J. Chem. Kin., 1990, 22(8), 843-861, doi: 10.1002/kin.550220805 """, @@ -1366,7 +1366,7 @@ kinetics = Arrhenius(A=(64.4,'cm^3/(mol*s)'), n=3.16, Ea=(30488,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ P. Raghunath, Y.H. Lin, M.C. Lin, Computational and Theoretical Chemistry, 2014, 1046, 73-80, doi: 10.1016/j.comptc.2014.07.011 calculations done at the CCSD(T)/CBS//CCSD level of theoty, @@ -1381,7 +1381,7 @@ kinetics = Arrhenius(A=(104000,'cm^3/(mol*s)'), n=2.48, Ea=(-1886,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ k7 in: S. Xu, M.C. Lin, J. Phys. Chem. A, 2007, 111, 6730-6740, doi: 10.1021/jp069038+ Done at the CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df,2p) level of theory @@ -1395,7 +1395,7 @@ kinetics = Arrhenius(A=(1.04e+07,'cm^3/(mol*s)'), n=1.73, Ea=(56544,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(5000,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ A.M. Mebel, E.W.G. Diau, M.C. Lin, K.Morokuma, J. Phys. Chem., 1996, 100, 7517-7525, doi: 10.1021/jp953644f k1 on p. 7519 @@ -1410,7 +1410,7 @@ kinetics = Arrhenius(A=(20300,'cm^3/(mol*s)'), n=2.58163, Ea=(6538,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 1, shortDesc = """HEAT""", - longDesc = + longDesc = """ T.L. Nguyen, J.F. Staton, IJCK 2019, doi: 10.1002/kin.21255 calculations done at the HEAT-456QP level of theory @@ -1424,7 +1424,7 @@ kinetics = Arrhenius(A=(13600,'cm^3/(mol*s)'), n=2.87, Ea=(10691,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(5000,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ A.M. Mebel, L.V. Moskaleva, M.C. Lin, J. Molec. Struc. (Theochem), 1999, 461-462, 223-238, doi: 10.1016/S0166-1280(98)00423-0 k2 on p. 232 @@ -1439,7 +1439,7 @@ kinetics = Arrhenius(A=(2.62e+13,'cm^3/(mol*s)'), n=0, Ea=(16846,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(5000,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ A.M. Mebel, L.V. Moskaleva, M.C. Lin, J. Molec. Struc. (Theochem), 1999, 461-462, 223-238, doi: 10.1016/S0166-1280(98)00423-0 k4 on p. 233 @@ -1456,7 +1456,7 @@ kinetics = Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.94, Ea=(904,'cal/mol'), T0=(1,'K'), Tmin=(190,'K'), Tmax=(2237,'K')), rank = 1, shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = """ J. Peng, X. Hu, P. Marshall, J. Phys. Chem. A, 1999, 103, 5307-5311, doi: 10.1021/jp984242l Combined experimental (298-598 K) and computational calculation at the QCISD(T)/6-311+G(3df,2p) level @@ -1471,7 +1471,7 @@ kinetics = Arrhenius(A=(3.7e+06,'cm^3/(mol*s)'), n=2.297, Ea=(9010,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = """ C.R. Zhou, K. Sendt, B.S. Haynes, J. Phys. Chem. A, 2008, 112, 3239-3247, doi: 10.1021/jp710488d calculations done at the MRCI/aug-cc-pV(Q+d)Z//MRCI/aug-cc-pVTZ level of theory @@ -1485,7 +1485,7 @@ kinetics = Arrhenius(A=(1.58e+14,'cm^3/(mol*s)'), n=0, Ea=(19700,'cal/mol'), T0=(1,'K'), Tmin=(2740,'K'), Tmax=(3570,'K')), rank = 1, shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = """ Shock Tube H. Shiina, M. Oya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(6), 2136-2140, doi: 10.1021/jp952472j @@ -1499,7 +1499,7 @@ kinetics = Arrhenius(A=(2.04e+14,'cm^3/(mol*s)'), n=0, Ea=(19910,'cal/mol'), T0=(1,'K'), Tmin=(830,'K'), Tmax=(2500,'K')), rank = 1, shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = """ K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i Shock Tube @@ -1514,7 +1514,7 @@ kinetics = Arrhenius(A=(1.23e+14,'cm^3/(mol*s)'), n=0, Ea=(14750,'cal/mol'), T0=(1,'K'), Tmin=(830,'K'), Tmax=(2500,'K')), rank = 1, shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = """ K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i Shock Tube @@ -1529,7 +1529,7 @@ kinetics = Arrhenius(A=(4.17e+06,'cm^3/(mol*s)'), n=2.2, Ea=(-600,'cal/mol'), T0=(1,'K'), Tmin=(873,'K'), Tmax=(1423,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = """ K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 TST @@ -1543,7 +1543,7 @@ kinetics = Arrhenius(A=(9.56,'cm^3/(mol*s)'), n=3.37, Ea=(-1672,'cal/mol'), T0=(1,'K'), Tmin=(873,'K'), Tmax=(1423,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = """ K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 TST @@ -1557,7 +1557,7 @@ kinetics = Arrhenius(A=(9.56,'cm^3/(mol*s)'), n=3.37, Ea=(-1672,'cal/mol'), T0=(1,'K'), Tmin=(873,'K'), Tmax=(1423,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = """ K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 TST @@ -1571,7 +1571,7 @@ kinetics = Arrhenius(A=(6400,'cm^3/(mol*s)'), n=2.98, Ea=(-1480,'cal/mol'), T0=(1,'K'), Tmin=(873,'K'), Tmax=(1423,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = """ K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 TST @@ -1585,7 +1585,7 @@ kinetics = Arrhenius(A=(6400,'cm^3/(mol*s)'), n=2.98, Ea=(-1480,'cal/mol'), T0=(1,'K'), Tmin=(873,'K'), Tmax=(1423,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = """ K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 TST @@ -1599,7 +1599,7 @@ kinetics = Arrhenius(A=(2.01e+08,'cm^3/(mol*s)'), n=1.55, Ea=(6614,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3500,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ C.C. Hsu, M.C. Lin, A.M. Mebel, C.F. Melius, J. Phys. Chem. A, 1997, 101(1), 60-66, doi: 10.1021/jp962286t G2 and BAC-MP4 @@ -1613,7 +1613,7 @@ kinetics = Arrhenius(A=(4.46e+11,'cm^3/(mol*s)'), n=0.72, Ea=(655,'cal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ M.R. Soto, M. Page, J. Chem. Phys., 1992, 97, 7287, doi: 10.1063/1.463501 calculations done at the CASSCF//(CASSCF and CISD) levels of theory @@ -1627,7 +1627,7 @@ kinetics = Arrhenius(A=(5.56e+08,'cm^3/(mol*s)'), n=1.53, Ea=(16400,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ J.W. Boughton, S. Kristyan, M.C. Lin, Chemical Physics, 1997, 214(2-3), 219-227, doi: 10.1016/S0301-0104(96)00313-8 CTST @@ -1641,7 +1641,7 @@ kinetics = Arrhenius(A=(0.583,'cm^3/(mol*s)'), n=3.84, Ea=(115,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ Z.F. Xu, M.C. Lin, Int. J. Chem. Kin., 2004, 36(4), 205-215, doi: 10.1002/kin.10178 calculations done at the G2M//BH&HLYP/6-311G(d, p) level of theory @@ -1655,7 +1655,7 @@ kinetics = Arrhenius(A=(1.42e-07,'cm^3/(mol*s)'), n=5.64, Ea=(9221,'cal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ Z.F. Xu, M.C. Lin, Int. J. Chem. Kin., 2003, 35(5), 184-190, doi: 10.1002/kin.10115 calculations done at the G2M//B3LYP/6-311+G(d,p) and G2M//MPW1PW91/6-311+G(3df,2p) levels of theory @@ -1670,7 +1670,7 @@ kinetics = Arrhenius(A=(8.73,'cm^3/(mol*s)'), n=3.5, Ea=(-1667,'cal/mol'), T0=(1,'K'), Tmin=(750,'K'), Tmax=(1500,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ W.S. Xia, M.C. Lin, J. Chem. Phys., 2001, 114, 4522-4532, doi: 10.1063/1.1337061 calculations done at the B3LYP/6-311G(d,p)//B3LYP/6-311G(d,p) level of theory @@ -1684,7 +1684,7 @@ kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.47, Ea=(7550,'cal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2500,'K')), rank = 1, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 Review and reccomendation, based on 5 different experimental studies @@ -1698,7 +1698,7 @@ kinetics = Arrhenius(A=(3.8e+14,'cm^3/(mol*s)'), n=0, Ea=(24600,'cal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2500,'K')), rank = 1, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 Review and reccomendation, based on experimental studies @@ -1712,7 +1712,7 @@ kinetics = Arrhenius(A=(3.8e+14,'cm^3/(mol*s)'), n=0, Ea=(24600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2840,'K')), rank = 1, shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = """ W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 Review and reccomendation, based on experimental studies @@ -1726,7 +1726,7 @@ kinetics = Arrhenius(A=(1.39e+08,'cm^3/(mol*s)'), n=1.729, Ea=(986,'cal/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(3000,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = """ WK.E. Kerr, I.M. Alecu, K.M. Thompson, Y. Gao, P. Marshall, J. Phys. CHem. A, 2015, 119, 7352-7360, doi: 10.1021/jp512966a Table 5, R1 @@ -1741,7 +1741,7 @@ kinetics = Arrhenius(A=(4160,'cm^3/(mol*s)'), n=2.925, Ea=(4747,'cal/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(3000,'K')), rank = 4, shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = """ WK.E. Kerr, I.M. Alecu, K.M. Thompson, Y. Gao, P. Marshall, J. Phys. CHem. A, 2015, 119, 7352-7360, doi: 10.1021/jp512966a Table 5, R2 @@ -1756,7 +1756,7 @@ kinetics = Arrhenius(A=(3.46e+13,'cm^3/(mol*s)'), n=0, Ea=(13800,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R2) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1771,7 +1771,7 @@ kinetics = Arrhenius(A=(1.37e+13,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R3a) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1786,7 +1786,7 @@ kinetics = Arrhenius(A=(1.48e+13,'cm^3/(mol*s)'), n=0, Ea=(8533,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R3b) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1801,7 +1801,7 @@ kinetics = Arrhenius(A=(2.11e+13,'cm^3/(mol*s)'), n=0, Ea=(9870,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R4a) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1816,7 +1816,7 @@ kinetics = Arrhenius(A=(1.72e+13,'cm^3/(mol*s)'), n=0, Ea=(7770,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R4b) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1831,7 +1831,7 @@ kinetics = Arrhenius(A=(1.84e+13,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R5a) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1846,7 +1846,7 @@ kinetics = Arrhenius(A=(1.35e+13,'cm^3/(mol*s)'), n=0, Ea=(6450,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R5b) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1861,7 +1861,7 @@ kinetics = Arrhenius(A=(2.76e+12,'cm^3/(mol*s)'), n=0, Ea=(6450,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R6) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1876,7 +1876,7 @@ kinetics = Arrhenius(A=(1.42e+13,'cm^3/(mol*s)'), n=0, Ea=(11900,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R7a) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1891,7 +1891,7 @@ kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(6670,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R7b) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1906,7 +1906,7 @@ kinetics = Arrhenius(A=(4.33e+13,'cm^3/(mol*s)'), n=0, Ea=(8700,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R8) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1921,7 +1921,7 @@ kinetics = Arrhenius(A=(1.37e+13,'cm^3/(mol*s)'), n=0, Ea=(8010,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R9) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1936,7 +1936,7 @@ kinetics = Arrhenius(A=(6.14e+12,'cm^3/(mol*s)'), n=0, Ea=(5810,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R10) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1951,7 +1951,7 @@ kinetics = Arrhenius(A=(1.54e+13,'cm^3/(mol*s)'), n=0, Ea=(9570,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R11a) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1966,7 +1966,7 @@ kinetics = Arrhenius(A=(4.87e+12,'cm^3/(mol*s)'), n=0, Ea=(5400,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R11b) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1981,7 +1981,7 @@ kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(7720,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R13) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -1996,7 +1996,7 @@ kinetics = Arrhenius(A=(1.56e+13,'cm^3/(mol*s)'), n=0, Ea=(13410,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R12) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -2011,7 +2011,7 @@ kinetics = Arrhenius(A=(1.62e+13,'cm^3/(mol*s)'), n=0, Ea=(5975,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R14) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -2026,7 +2026,7 @@ kinetics = Arrhenius(A=(9.94e+13,'cm^3/(mol*s)'), n=0, Ea=(8510,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R15) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -2041,7 +2041,7 @@ kinetics = Arrhenius(A=(2.67e+14,'cm^3/(mol*s)'), n=0, Ea=(3270,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ (R16) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -2056,7 +2056,7 @@ kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(8174,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = """ CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 @@ -2070,7 +2070,7 @@ kinetics = Arrhenius(A=(1.16e+13,'cm^3/(mol*s)'), n=0, Ea=(3585,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = """ CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 @@ -2084,7 +2084,7 @@ kinetics = Arrhenius(A=(5.47e+12,'cm^3/(mol*s)'), n=0, Ea=(6907,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = """ CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 @@ -2098,7 +2098,7 @@ kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(12620,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = """ CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 @@ -2112,7 +2112,7 @@ kinetics = Arrhenius(A=(1.23e+13,'cm^3/(mol*s)'), n=0, Ea=(7911,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = """ CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 @@ -2126,7 +2126,7 @@ kinetics = Arrhenius(A=(2.23e+12,'cm^3/(mol*s)'), n=0, Ea=(9441,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = """ CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 @@ -2140,7 +2140,7 @@ kinetics = Arrhenius(A=(9.21e+12,'cm^3/(mol*s)'), n=0, Ea=(9393,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = """ CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 @@ -2154,7 +2154,7 @@ kinetics = Arrhenius(A=(8.01e+12,'cm^3/(mol*s)'), n=0, Ea=(4493,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = """ CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 @@ -2168,7 +2168,7 @@ kinetics = Arrhenius(A=(2.14e+12,'cm^3/(mol*s)'), n=0, Ea=(5927,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = """ CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 @@ -2182,7 +2182,7 @@ kinetics = Arrhenius(A=(794,'cm^3/(mol*s)'), n=2.97, Ea=(-1040,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """VTST CCSD(T)/6-311++g(2d,2p)""", - longDesc = + longDesc = """ S. Li, E. Dames, D.F. Davidson, R.K. Hanson "High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" @@ -2199,7 +2199,7 @@ kinetics = Arrhenius(A=(328000,'cm^3/(mol*s)'), n=2.24, Ea=(-3040,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """VTST CCSD(T)/6-311++g(2d,2p)""", - longDesc = + longDesc = """ S. Li, E. Dames, D.F. Davidson, R.K. Hanson "High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" @@ -2216,7 +2216,7 @@ kinetics = Arrhenius(A=(112000,'cm^3/(mol*s)'), n=2.36, Ea=(-2860,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """VTST CCSD(T)/6-311++g(2d,2p)""", - longDesc = + longDesc = """ S. Li, E. Dames, D.F. Davidson, R.K. Hanson "High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" @@ -2233,7 +2233,7 @@ kinetics = Arrhenius(A=(1.48e+08,'cm^3/(mol*s)'), n=1.69, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = """ CBS-QB3 """, @@ -2246,7 +2246,7 @@ kinetics = Arrhenius(A=(17.7,'cm^3/(mol*s)'), n=3.6, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = """ CBS-QB3 """, @@ -2259,7 +2259,7 @@ kinetics = Arrhenius(A=(2590,'cm^3/(mol*s)'), n=2.83, Ea=(700,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = """ CBS-QB3 """, @@ -2272,7 +2272,7 @@ kinetics = Arrhenius(A=(39800,'cm^3/(mol*s)'), n=2.76, Ea=(4400,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = """ CBS-QB3 """, @@ -2285,7 +2285,7 @@ kinetics = Arrhenius(A=(1.19e+07,'cm^3/(mol*s)'), n=1.96, Ea=(2400,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = """ CBS-QB3 """, @@ -2298,7 +2298,7 @@ kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)','*|/',1.5), n=0, Ea=(84,'kJ/mol','+|-',5), T0=(1,'K'), Tmin=(1150,'K'), Tmax=(1500,'K')), rank = 1, shortDesc = """Wagner""", - longDesc = + longDesc = """ Experimental measurements @@ -2316,7 +2316,7 @@ kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)','*|/',1.75), n=0, Ea=(70,'kJ/mol','+|-',5), T0=(1,'K'), Tmin=(1150,'K'), Tmax=(1500,'K')), rank = 1, shortDesc = """Wagner""", - longDesc = + longDesc = """ Experimental measurements @@ -2334,7 +2334,7 @@ kinetics = Arrhenius(A=(6.26e+12,'cm^3/(mol*s)'), n=1.82, Ea=(99.82,'kJ/mol'), T0=(1,'K'), Tmin=(1000,'K'), Tmax=(3000,'K')), rank = 5, shortDesc = """Sun""", - longDesc = + longDesc = """ calculated at UQCISD(T)/6-311G** level Zhen-Feng Xu and Jia-Zhong Sun @@ -2351,7 +2351,7 @@ kinetics = Arrhenius(A=(1.36534e-19,'cm^3/(molecule*s)'), n=2.6, Ea=(3201.07,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + CH4 <=> HCl + CH3""", - longDesc = + longDesc = """ Kinetics of Cl atom reactions with methane, ethane, and propane from 292 to 800 K J. S. Pilgrim, A. McIlroy, and C. A. Taatjes, J. Phys. Chem. A 101, 1873 (1997) @@ -2366,7 +2366,7 @@ kinetics = Arrhenius(A=(7.23e-13,'cm^3/(molecule*s)'), n=0.7, Ea=(-972.793,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + C2H6 <=> HCl + C2H5""", - longDesc = + longDesc = """ Kinetics of Reactions of Cl Atoms with Ethane, Chloroethane, and 1,1-Dichloroethane Bryukov, M. G., Slagle, I. R., and Knyazev, V. D.: J. Phys. Chem. A., 107, 6565, 2003. @@ -2381,7 +2381,7 @@ kinetics = Arrhenius(A=(8.26e-11,'cm^3/(molecule*s)'), n=0, Ea=(748.302,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + C3H8 <=> HCl + nC3H7""", - longDesc = + longDesc = """ IUPAC recommendation: http://iupac.pole-ether.fr from 200-700 K @@ -2395,7 +2395,7 @@ kinetics = Arrhenius(A=(6.02e-11,'cm^3/(molecule*s)'), n=0, Ea=(-623.585,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + C3H8 <=> HCl + iC3H7""", - longDesc = + longDesc = """ IUPAC recommendation: http://iupac.pole-ether.fr from 200-700 K @@ -2409,7 +2409,7 @@ kinetics = Arrhenius(A=(9.02e-11,'cm^3/(molecule*s)'), n=0, Ea=(997.737,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + nC4H10 <=> HCl + C4H9-1""", - longDesc = + longDesc = """ IUPAC recommendation: http://iupac.pole-ether.fr from 290-600 K @@ -2423,9 +2423,9 @@ kinetics = Arrhenius(A=(1.21e-10,'cm^3/(molecule*s)'), n=0, Ea=(-457.296,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + nC4H10 <=> HCl + C4H9-2""", - longDesc = + longDesc = """ -IUPAC recommendation: http://iupac.pole-ether.fr +IUPAC recommendation: http://iupac.pole-ether.fr from 290-600 K """, ) @@ -2437,9 +2437,9 @@ kinetics = Arrhenius(A=(8.1e-11,'cm^3/(molecule*s)'), n=0, Ea=(282.692,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + HCHO <=> HCl + HCO""", - longDesc = + longDesc = """ -IUPAC recommendation: http://iupac.pole-ether.fr +IUPAC recommendation: http://iupac.pole-ether.fr from 200-500 K """, ) @@ -2451,9 +2451,9 @@ kinetics = Arrhenius(A=(8e-11,'cm^3/(molecule*s)'), n=0, Ea=(0,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + CH3CHO <=> HCl + CH3CO""", - longDesc = + longDesc = """ -IUPAC recommendation: http://iupac.pole-ether.fr +IUPAC recommendation: http://iupac.pole-ether.fr from 210-340 K """, ) @@ -2465,9 +2465,9 @@ kinetics = Arrhenius(A=(1.5e-11,'cm^3/(molecule*s)'), n=0, Ea=(4905.54,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + CH3COCH3 <=> HCl + CH3COCH2""", - longDesc = + longDesc = """ -IUPAC recommendation: http://iupac.pole-ether.fr +IUPAC recommendation: http://iupac.pole-ether.fr from 215-440 K """, ) @@ -2479,9 +2479,9 @@ kinetics = Arrhenius(A=(7.1e-11,'cm^3/(molecule*s)'), n=0, Ea=(623.585,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + CH3OH <=> HCl + CH2OH""", - longDesc = + longDesc = """ -IUPAC recommendation: http://iupac.pole-ether.fr +IUPAC recommendation: http://iupac.pole-ether.fr from 200-500 K """, ) @@ -2493,7 +2493,7 @@ kinetics = Arrhenius(A=(9.65431e-19,'cm^3/(molecule*s)'), n=2.5, Ea=(30470,'J/mol'), T0=(1,'K')), rank = 5, shortDesc = """Cl + CH3OH <=> HCl + CH3O""", - longDesc = + longDesc = """ Theoretical study of the kinetics of the hydrogen abstraction from methanol. 2. Reaction of methanol with chlorine and bromine atoms Jodkowski, J.T.; Rayez, M-T.; Rayez, J-C.; Berces, T.; Dobe, S., JPCA, 102, 9230-9243, 1998 @@ -2508,7 +2508,7 @@ kinetics = Arrhenius(A=(1.44e-10,'cm^3/(molecule*s)'), n=-0.089, Ea=(-374.151,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + C2H5OH <=> HCl + CH3CHOH""", - longDesc = + longDesc = """ Absolute and Site-Specific Abstraction Rate Coefficients for Reactions of Cl with CH3CH2 OH, CH3CD2OH, and CD3CH2OH Between 295 and 600 K Taatjes, C. A., Christensen, L. K., Hurley M. D. and Wallington, T. J.: J. Phys. Chem. A, 103, 9805, 1999. @@ -2523,7 +2523,7 @@ kinetics = Arrhenius(A=(1.13e-13,'cm^3/(molecule*s)'), n=0.7494, Ea=(-374.151,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + C2H5OH <=> HCl + CH2CH2OH""", - longDesc = + longDesc = """ Absolute and Site-Specific Abstraction Rate Coefficients for Reactions of Cl with CH3CH2 OH, CH3CD2OH, and CD3CH2OH Between 295 and 600 K Taatjes, C. A., Christensen, L. K., Hurley M. D. and Wallington, T. J.: J. Phys. Chem. A, 103, 9805, 1999. @@ -2538,7 +2538,7 @@ kinetics = Arrhenius(A=(2.79e-11,'cm^3/(molecule*s)'), n=0, Ea=(72086.5,'J/mol'), T0=(1,'K')), rank = 5, shortDesc = """Cl + H2O <=> HCl + OH""", - longDesc = + longDesc = """ Evaluated kinetic data for high temperature reactions. Volume 4 Homogeneous gas phase reactions of halogen- and cyanide- containing species Baulch, D.L.; Duxbury, J.; Grant, S.J.; Montague, D.C., J. Phys. Chem. Ref. Data, 10, 1981. @@ -2553,7 +2553,7 @@ kinetics = Arrhenius(A=(1.1e-11,'cm^3/(molecule*s)'), n=0, Ea=(8148.18,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + H2O2 <=> HCl + HO2""", - longDesc = + longDesc = """ Evaluated kinetic and photochemical data for atmospheric chemistry: Volume III - gas phase reactions of inorganic halogens Atkinson, R.;Baulch, D.L.;Cox, R.A.;Crowley, J.N.;Hampson, R.F.;Hynes, R.G.;Jenkin, M.E.;Rossi, M.J.;Troe, J., Atmos. Chem. Phys., 7, 981-1191, 2007 @@ -2568,7 +2568,7 @@ kinetics = Arrhenius(A=(4.59e-16,'cm^3/(molecule*s)'), n=1.588, Ea=(13984.9,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + H2 <=> HCl + H""", - longDesc = + longDesc = """ Thermal rate constants for the Cl+H2 and Cl+D2 reactions between 296 and 3000 K Kumaran, S.S.; Lim, K.P.; Michael, J.V., J. Chem. Phys., 101, 9487 - 9498, 1994 @@ -2583,7 +2583,7 @@ kinetics = Arrhenius(A=(1.24e-11,'cm^3/(molecule*s)'), n=0, Ea=(2500.16,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + C4H9OCHO <=> HCl + C4H8OCHO-1""", - longDesc = + longDesc = """ Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 @@ -2598,7 +2598,7 @@ kinetics = Arrhenius(A=(3.32e-10,'cm^3/(molecule*s)'), n=0, Ea=(1249.67,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + C4H9OCHO <=> HCl + C4H8OCHO-2""", - longDesc = + longDesc = """ Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 @@ -2613,7 +2613,7 @@ kinetics = Arrhenius(A=(1.05e-11,'cm^3/(molecule*s)'), n=0, Ea=(1249.67,'J/mol'), T0=(1,'K')), rank = 5, shortDesc = """Cl + C4H9OCHO <=> HCl + C4H8OCHO-3""", - longDesc = + longDesc = """ Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 @@ -2628,7 +2628,7 @@ kinetics = Arrhenius(A=(2.79e-10,'cm^3/(molecule*s)'), n=0, Ea=(3849.6,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + neoC5H12 <=> HCl + neoC5H11""", - longDesc = + longDesc = """ Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 @@ -2643,7 +2643,7 @@ kinetics = Arrhenius(A=(1.40759e-16,'cm^3/(molecule*s)'), n=2, Ea=(4400.02,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + aC3H4 <=> HCl + C3H3""", - longDesc = + longDesc = """ Infrared frequency-modulation probing of Cl + C3H4 (allene, propyne) reactions: kinetics of HCl production from 292 to 850 K Farrell, J.T.; Taatjes, C.A., J. Phys. Chem. A, 102, 1998, 4846-4856 @@ -2658,7 +2658,7 @@ kinetics = Arrhenius(A=(4.87e-10,'cm^3/(molecule*s)'), n=0, Ea=(2419.51,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + cC5H10 <=> HCl + cC5H9""", - longDesc = + longDesc = """ The study of chlorine atom reactions in the gas phase Pritchard, H.O.; Pyke, J.B.; Trotman-Dickenson, A.F., JACS, 77, 1955 @@ -2673,7 +2673,7 @@ kinetics = Arrhenius(A=(4.25e-10,'cm^3/(molecule*s)'), n=0, Ea=(3449.67,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + cC4H8 <=> HCl + cC4H7""", - longDesc = + longDesc = """ Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 @@ -2688,7 +2688,7 @@ kinetics = Arrhenius(A=(2.27e-10,'cm^3/(molecule*s)'), n=0, Ea=(300.152,'J/mol'), T0=(1,'K')), rank = 5, shortDesc = """Cl + Dioxane14 <=> HCl + Dioxanyl14""", - longDesc = + longDesc = """ Experimental and Theoretical Investigation of the Kinetics of the Reaction of Atomic Chlorine with 1,4-Dioxane Giri, B.R.; Roscoe, J.M.; Gonzalez-Garcia, N.; Olzmann, M.; Lo, J.MH.; Marriott, R.A., JPCA, 115, 2011, 5105-5111 @@ -2703,10 +2703,10 @@ kinetics = Arrhenius(A=(1.32e-11,'cm^3/(molecule*s)'), n=0, Ea=(2930.02,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-1""", - longDesc = + longDesc = """ -Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol -Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 313-433 K, experimental measurement """, ) @@ -2718,10 +2718,10 @@ kinetics = Arrhenius(A=(3.32e-11,'cm^3/(molecule*s)'), n=0, Ea=(1249.67,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-2""", - longDesc = + longDesc = """ -Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol -Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 313-433 K, experimental measurement """, ) @@ -2733,10 +2733,10 @@ kinetics = Arrhenius(A=(2.62e-11,'cm^3/(molecule*s)'), n=0, Ea=(2089.43,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-3""", - longDesc = + longDesc = """ -Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol -Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 313-433 K, experimental measurement """, ) @@ -2748,10 +2748,10 @@ kinetics = Arrhenius(A=(1.66e-12,'cm^3/(molecule*s)'), n=0, Ea=(3759.8,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-4""", - longDesc = + longDesc = """ -Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol -Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 313-433 K, experimental measurement """, ) @@ -2763,7 +2763,7 @@ kinetics = Arrhenius(A=(1.76e-10,'cm^3/(molecule*s)'), n=0, Ea=(0,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + CH3OCH3 <=> HCl + CH3OCH2""", - longDesc = + longDesc = """ Rate constants for the reaction of atomic chlorine with methanol and dimethyl ether from 200 to 500 K Michael, J.V.; Nava, D.F.; Payne, W.A.; Stief, L.J., J. Chem. Phys., 70, 1979 @@ -2778,7 +2778,7 @@ kinetics = Arrhenius(A=(4.9e-11,'cm^3/(molecule*s)'), n=0, Ea=(748.302,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + C3H6 <=> HCl + aC3H5""", - longDesc = + longDesc = """ Infrared absorption probing of the Cl + C3H6 reaction: rate coefficients for HCl production between 290 and 800 K Pilgrim, J.S.; Taatjes, C.A., JPCA, 101, 5776-5782, 1997 @@ -2793,7 +2793,7 @@ kinetics = Arrhenius(A=(2.41e-10,'cm^3/(molecule*s)'), n=0, Ea=(0,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + cC6H12 <=> HCl + cC6H11""", - longDesc = + longDesc = """ Kinetic and mechanistic studies of the reactions of cyclopentylperoxy and cyclohexylperoxy radicals with HO2 Rowley, D.M.; Lesclaux, R.; Lightfoot, P.D.; Noziere, B.; Wallingotn, T.J.; Hurley, M.D., JPC, 96, 1992, 4889-4894 @@ -2808,7 +2808,7 @@ kinetics = Arrhenius(A=(1.59e-12,'cm^3/(molecule*s)'), n=1.073, Ea=(6406.3,'J/mol'), T0=(1,'K')), rank = 5, shortDesc = """Cl + C6H5CH3 <=> HCl + C6H5CH2""", - longDesc = + longDesc = """ DFT study on the abstraction and addition of Cl atom with toluene Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 @@ -2823,7 +2823,7 @@ kinetics = Arrhenius(A=(6.88e-45,'cm^3/(molecule*s)'), n=10.876, Ea=(-22746.7,'J/mol'), T0=(1,'K')), rank = 5, shortDesc = """Cl + C6H5CH3 <=> HCl + o-C6H4CH3""", - longDesc = + longDesc = """ DFT study on the abstraction and addition of Cl atom with toluene Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 @@ -2838,7 +2838,7 @@ kinetics = Arrhenius(A=(4.98e-43,'cm^3/(molecule*s)'), n=10.407, Ea=(-20733.8,'J/mol'), T0=(1,'K')), rank = 5, shortDesc = """Cl + C6H5CH3 <=> HCl + m-C6H4CH3""", - longDesc = + longDesc = """ DFT study on the abstraction and addition of Cl atom with toluene Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 @@ -2853,10 +2853,10 @@ kinetics = Arrhenius(A=(1.75e-27,'cm^3/(molecule*s)'), n=5.626, Ea=(-1163.19,'J/mol'), T0=(1,'K')), rank = 5, shortDesc = """Cl + C6H5CH3 <=> HCl + p-C6H4CH3""", - longDesc = + longDesc = """ -DFT study on the abstraction and addition of Cl atom with toluene -Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 Theoretical predictions from 298-1000 K """, ) @@ -2868,7 +2868,7 @@ kinetics = Arrhenius(A=(1.94e-10,'cm^3/(molecule*s)'), n=0, Ea=(3429.72,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + iC4H10 <=> HCl + iC4H9""", - longDesc = + longDesc = """ Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 @@ -2883,10 +2883,10 @@ kinetics = Arrhenius(A=(2.82e-11,'cm^3/(molecule*s)'), n=0, Ea=(79.8189,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + iC4H10 <=> HCl + tC4H9""", - longDesc = + longDesc = """ -Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons -Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 +Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons +Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 193-593 K, experimental measurement """, ) @@ -2898,10 +2898,10 @@ kinetics = Arrhenius(A=(8.97e-11,'cm^3/(molecule*s)'), n=0, Ea=(17289.9,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + cC3H6 <=> HCl + cC3H5""", - longDesc = + longDesc = """ -Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons -Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 +Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons +Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 193-593 K, experimental measurement """, ) @@ -2913,7 +2913,7 @@ kinetics = Arrhenius(A=(1.41e-17,'cm^3/(molecule*s)'), n=2, Ea=(4159.73,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + pC3H4 <=> HCl + C3H3""", - longDesc = + longDesc = """ Infrared frequency-modulation probing of Cl + C3H4 (allene, propyne) reactions: kinetics of HCl production from 292 to 850 K Farrell, J.T.; Taatjes, C.A., J. Phys. Chem. A, 102, 1998, 4846-4856 @@ -2928,7 +2928,7 @@ kinetics = Arrhenius(A=(6.19e-11,'cm^3/(molecule*s)'), n=0, Ea=(28269.2,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + Ethene <=> HCl + C2H3""", - longDesc = + longDesc = """ Infrared absorption probing of the Cl + Ethene reaction: direct measurement of Arrhenius parameters for hydrogen abstraction Pilgrim, J.S.; Taatjes, C.A., J. Phys. Chem. A, 101, 1997, 4172-4177 @@ -2943,7 +2943,7 @@ kinetics = Arrhenius(A=(6.1e-11,'cm^3/(molecule*s)'), n=0, Ea=(31600,'J/mol'), T0=(1,'K')), rank = 1, shortDesc = """Cl + C6H6 <=> HCl + C6H5""", - longDesc = + longDesc = """ Studies of the kinetics and thermochemistry of the forward and reverse reaction Cl+C6H6=HCl+C6H5 Alecu, I.M.; Gao, Y.D.; Hsieh, P.C.; Sand, J.P.; Ors, A.; McLeod, A.; Marshall, P., JPCA, 111, 3970-3976, 2007 @@ -2958,10 +2958,10 @@ kinetics = Arrhenius(A=(1.06e-12,'cm^3/(molecule*s)'), n=1.073, Ea=(6406.3,'J/mol'), T0=(1,'K')), rank = 5, shortDesc = """Cl + C6H5CH2CH3 <=> HCl + C6H5CHCH3""", - longDesc = + longDesc = """ -DFT study on the abstraction and addition of Cl atom with toluene -Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 Theoretical predictions from 298-1000 K, agrees well with 298 K experiments A-factor multiplied by 2/3 to account for different degeneracy of ethylbenzene vs. toluene """, @@ -2974,10 +2974,10 @@ kinetics = Arrhenius(A=(5.3e-13,'cm^3/(molecule*s)'), n=1.073, Ea=(6406.3,'J/mol'), T0=(1,'K')), rank = 5, shortDesc = """Cl + C6H5CH(CH3)CH3 <=> HCl + C6H5C(CH3)CH3""", - longDesc = + longDesc = """ -DFT study on the abstraction and addition of Cl atom with toluene -Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 Theoretical predictions from 298-1000 K, agrees well with 298 K experiments A-factor multiplied by 1/3 to account for different degeneracy of isopropylbenzene vs. toluene """, @@ -2990,7 +2990,7 @@ kinetics = Arrhenius(A=(0.00551,'cm^3/(mol*s)'), n=4.401, Ea=(4.745,'kcal/mol'), T0=(1,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", - longDesc = + longDesc = """ Taken from entry: C6H5 + C3H6 <=> C6H6 + CH3CHCH """, @@ -3003,7 +3003,7 @@ kinetics = Arrhenius(A=(0.06725,'cm^3/(mol*s)'), n=4.149, Ea=(3.361,'kcal/mol'), T0=(1,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", - longDesc = + longDesc = """ Taken from entry: C6H5 + C3H6 <=> C6H6 + CH3CCH2 """, @@ -3016,7 +3016,7 @@ kinetics = Arrhenius(A=(0.2601,'cm^3/(mol*s)'), n=4.002, Ea=(1.735,'kcal/mol'), T0=(1,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", - longDesc = + longDesc = """ Taken from entry: C6H5 + C3H6 <=> C6H6 + CH2CHCH2 """, @@ -3029,7 +3029,7 @@ kinetics = Arrhenius(A=(0.0003437,'cm^3/(mol*s)'), n=4.732, Ea=(6.579,'kcal/mol'), T0=(1,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", - longDesc = + longDesc = """ Taken from entry: C2H3 + C4H6 <=> C2H4 + nC4H5 """, @@ -3042,7 +3042,7 @@ kinetics = Arrhenius(A=(0.000621,'cm^3/(mol*s)'), n=4.814, Ea=(4.902,'kcal/mol'), T0=(1,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", - longDesc = + longDesc = """ Taken from entry: C2H3 + C4H6 <=> C2H4 + iC4H5 """, @@ -3055,7 +3055,7 @@ kinetics = Arrhenius(A=(8710,'cm^3/(mol*s)'), n=3.12, Ea=(8.1,'kJ/mol'), T0=(1,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP""", - longDesc = + longDesc = """ Taken from entry: phenyl + 1_3_butadiene <=> benzene + 1_3_butadien_2_yl """, @@ -3068,7 +3068,7 @@ kinetics = Arrhenius(A=(31600,'cm^3/(mol*s)'), n=3.11, Ea=(16.7,'kJ/mol'), T0=(1,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP""", - longDesc = + longDesc = """ Taken from entry: phenyl + 1_3_butadiene <=> benzene + 1_3_butadien_1_yl """, @@ -3081,7 +3081,7 @@ kinetics = Arrhenius(A=(5151,'cm^3/(mol*s)'), n=2.896, Ea=(15.308,'kcal/mol'), T0=(1,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: kislovB""", - longDesc = + longDesc = """ Taken from entry: benzene_1 + methyl_7 <=> phenyl_16 + CH4_26 """, @@ -3102,7 +3102,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -3123,7 +3123,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -3136,7 +3136,7 @@ kinetics = Arrhenius(A=(5.54e+07,'cm^3/(mol*s)'), n=1.901, Ea=(15.418,'kcal/mol'), T0=(1,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: kislovB""", - longDesc = + longDesc = """ Taken from entry: C9H8_20 + H_15 <=> C9H7_18 + H2_23 """, @@ -3149,7 +3149,7 @@ kinetics = Arrhenius(A=(6.725e+07,'cm^3/(mol*s)'), n=1.892, Ea=(16.619,'kcal/mol'), T0=(1,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: kislovB""", - longDesc = + longDesc = """ Taken from entry: C9H8_21 + H_15 <=> C9H7_22 + H2_23 """, @@ -3378,7 +3378,7 @@ kinetics = Arrhenius(A=(1.15e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7530,'cal/mol'), T0=(1,'K')), rank = 5, shortDesc = """Training reaction from kinetics library: GRI-Mech3.0""", - longDesc = + longDesc = """ The respective reaction in the more recent Klippenstein_Glarborg2016 library is in a duplicate form and cannot be added as training unless refitting the data @@ -3712,7 +3712,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunnings correlation consistent quadruple- basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm """, @@ -3733,7 +3733,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunnings correlation consistent quadruple- basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm """, @@ -3754,7 +3754,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunnings correlation consistent quadruple- basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm """, @@ -3775,7 +3775,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunnings correlation consistent quadruple- basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm """, @@ -3787,7 +3787,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(9.24,'cm^3/(mol*s)'), n=3.335, Ea=(7.75,'kcal/mol'), T0=(1,'K')), rank = 5, - longDesc = + longDesc = """ TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration Jim Chu's calculation @@ -3800,7 +3800,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.092e+06,'cm^3/(mol*s)'), n=2.211, Ea=(7.181,'kcal/mol'), T0=(1,'K')), rank = 5, - longDesc = + longDesc = """ TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration Jim Chu's calculation @@ -3813,7 +3813,7 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(14.26,'cm^3/(mol*s)'), n=3.317, Ea=(6.61,'kcal/mol'), T0=(1,'K')), rank = 5, - longDesc = + longDesc = """ TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration Jim Chu's calculation @@ -3826,7 +3826,7 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(1.867e+06,'cm^3/(mol*s)'), n=2.242, Ea=(5.318,'kcal/mol'), T0=(1,'K')), rank = 5, - longDesc = + longDesc = """ TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration Jim Chu's calculation @@ -3839,7 +3839,7 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(29.41,'cm^3/(mol*s)'), n=3.184, Ea=(5.529,'kcal/mol'), T0=(1,'K')), rank = 5, - longDesc = + longDesc = """ TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration Jim Chu's calculation @@ -3852,7 +3852,7 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(8.501e+06,'cm^3/(mol*s)'), n=2.027, Ea=(4.069,'kcal/mol'), T0=(1,'K')), rank = 5, - longDesc = + longDesc = """ TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration Jim Chu's calculation @@ -3874,7 +3874,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) """, @@ -3895,7 +3895,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) """, @@ -3916,7 +3916,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -3937,7 +3937,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -3958,7 +3958,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -3979,7 +3979,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4000,7 +4000,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4021,7 +4021,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4042,7 +4042,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4063,7 +4063,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4084,7 +4084,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4105,7 +4105,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4126,7 +4126,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4147,7 +4147,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4168,7 +4168,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4189,7 +4189,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4210,7 +4210,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4231,7 +4231,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4252,7 +4252,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4273,7 +4273,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = """ G4//B3LYP/6-31G(2df,p) """, @@ -4294,7 +4294,7 @@ ), referenceType = "theory", rank = 5, - longDesc = + longDesc = """ G3(MP2,CC)//B3LYP """, @@ -4315,7 +4315,7 @@ ), referenceType = "theory", rank = 9, - longDesc = + longDesc = """ B3LYP structural and vibrational information with BH&HLYP corrected barrier """, @@ -4336,7 +4336,7 @@ ), referenceType = "theory", rank = 1, - longDesc = + longDesc = """ CBS-QB3 + Exp. """, @@ -4357,7 +4357,7 @@ ), referenceType = "theory", rank = 5, - longDesc = + longDesc = """ CCSD(T)/CBS//BH&HLYP/cc-pVDZ, and canonical variational transition state theory (CVT) with corrections for small curvaturetunneling (SCT) and hindered internal rotation (HIR) """, @@ -4378,7 +4378,7 @@ ), referenceType = "theory", rank = 5, - longDesc = + longDesc = """ CCSD(T)/CBS//BH&HLYP/cc-pVDZ, and canonical variational transition state theory (CVT) with corrections for small curvaturetunneling (SCT) and hindered internal rotation (HIR) """, @@ -4399,7 +4399,7 @@ ), referenceType = "theory", rank = 5, - longDesc = + longDesc = """ G3(MP2,CC)//B3LYP """, @@ -4420,7 +4420,7 @@ ), referenceType = "theory", rank = 5, - longDesc = + longDesc = """ G3(MP2,CC)//B3LYP """, @@ -4441,7 +4441,7 @@ ), referenceType = "theory", rank = 5, - longDesc = + longDesc = """ G3(MP2,CC)//B3LYP """, @@ -4462,7 +4462,7 @@ ), referenceType = "theory", rank = 5, - longDesc = + longDesc = """ G3(MP2,CC)//B3LYP """, @@ -4483,7 +4483,7 @@ ), referenceType = "theory", rank = 5, - longDesc = + longDesc = """ G3(MP2,CC)//B3LYP """, @@ -4496,7 +4496,7 @@ kinetics = Arrhenius(A=(3.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(96.0228,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Dean, A. M. [118]""", - longDesc = + longDesc = """ [118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. @@ -4511,7 +4511,7 @@ kinetics = Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(84.2448,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Dean, A. M. [118]""", - longDesc = + longDesc = """ [118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. @@ -4526,7 +4526,7 @@ kinetics = Arrhenius(A=(28000,'cm^3/(mol*s)'), n=2.69, Ea=(89.2123,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Dean, A. M. [118]""", - longDesc = + longDesc = """ [118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. @@ -4541,7 +4541,7 @@ kinetics = Arrhenius(A=(1.62e+06,'cm^3/(mol*s)'), n=1.87, Ea=(94.3429,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Dean, A. M. [118]""", - longDesc = + longDesc = """ [118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. @@ -4556,7 +4556,7 @@ kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(52.9694,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 11, shortDesc = """Estimate [W.H. Green]""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: X_H;O2b """, @@ -4569,11 +4569,11 @@ kinetics = Arrhenius(A=(3.558e+07,'cm^3/(mol*s)'), n=1.8, Ea=(39.2041,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. Fixed by RWest (changed to per H)""", - longDesc = + longDesc = """ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. http://dx.doi.org/10.1016/S0010-2180(01)00373-X -Rate expressions for H atom abstraction from fuels. +Rate expressions for H atom abstraction from fuels. pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:OH, Site: primary (a) Verified by Karma James @@ -4598,12 +4598,12 @@ kinetics = Arrhenius(A=(900000,'cm^3/(mol*s)'), n=2, Ea=(-4.74047,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = + longDesc = """ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. http://dx.doi.org/10.1016/S0010-2180(01)00373-X -Rate expressions for H atom abstraction from fuels. +Rate expressions for H atom abstraction from fuels. pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:OH, Site: secondary (b) Verified by Karma James @@ -4626,7 +4626,7 @@ kinetics = Arrhenius(A=(1.7e+06,'cm^3/(mol*s)'), n=1.9, Ea=(-6.07098,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", - longDesc = + longDesc = """ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. http://dx.doi.org/10.1016/S0010-2180(01)00373-X @@ -4650,7 +4650,7 @@ kinetics = Arrhenius(A=(5700,'cm^3/(mol*s)'), n=3.05, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = + longDesc = """ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -4673,7 +4673,7 @@ kinetics = Arrhenius(A=(47800,'cm^3/(mol*s)'), n=2.71, Ea=(57.4045,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = + longDesc = """ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -4697,7 +4697,7 @@ kinetics = Arrhenius(A=(383000,'cm^3/(mol*s)'), n=2.41, Ea=(61.9232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", - longDesc = + longDesc = """ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -4724,7 +4724,7 @@ kinetics = Arrhenius(A=(1.68e+13,'cm^3/(mol*s)'), n=0, Ea=(85.5,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Walker, R. W. Reactions of HO 2 radicals in combustion chemistry.""", - longDesc = + longDesc = """ Walker, R. W. Symposium (International) on Combustion. Vol. 22. No. 1. Elsevier, 1989. Reactions of HO 2 radicals in combustion chemistry. @@ -4750,7 +4750,7 @@ kinetics = Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=0, Ea=(73.9982,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = + longDesc = """ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -4773,7 +4773,7 @@ kinetics = Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(66.9984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", - longDesc = + longDesc = """ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -4793,7 +4793,7 @@ kinetics = Arrhenius(A=(3.162e+11,'cm^3/(mol*s)'), n=0, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = + longDesc = """ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -4816,7 +4816,7 @@ kinetics = Arrhenius(A=(1.1e+11,'cm^3/(mol*s)'), n=0, Ea=(36.0818,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = + longDesc = """ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -4839,7 +4839,7 @@ kinetics = Arrhenius(A=(1.9e+10,'cm^3/(mol*s)'), n=0, Ea=(40.6005,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", - longDesc = + longDesc = """ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -4859,7 +4859,7 @@ kinetics = Arrhenius(A=(8.4e+13,'cm^3/(mol*s)'), n=0, Ea=(212.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = + longDesc = """ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -4882,7 +4882,7 @@ kinetics = Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0, Ea=(201.711,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = + longDesc = """ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -4905,7 +4905,7 @@ kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(192.715,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", - longDesc = + longDesc = """ [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -4925,7 +4925,7 @@ kinetics = Arrhenius(A=(2.9e+14,'cm^3/(mol*s)','*|/',5), n=0, Ea=(236.982,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(800,'K')), rank = 10, shortDesc = """Tsang et al. [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. H2 + O2 --> H + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -4951,7 +4951,7 @@ kinetics = Arrhenius(A=(9460,'cm^3/(mol*s)'), n=2.56, Ea=(21.0455,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), rank = 6, shortDesc = """Knyazev et al. [119] Transition state theory.""", - longDesc = + longDesc = """ [119] Knyazev, V.D; Bencsura, A.; Stoliarov, S.I.; Slagle, I.R. J. Phys. Chem. 1996, 100, 11346. H2 + C2H3 --> H + C2H4 C.D.W divided original rate expression by 2 ( from A = 9.45E+03), to get rate expression per H atom. @@ -4967,9 +4967,9 @@ kinetics = Arrhenius(A=(1.08e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(9.07928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Baulch et al. [94] literature review.""", - longDesc = + longDesc = """ -[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; +[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. H2 + C2H --> H + C2H2 C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -4997,7 +4997,7 @@ kinetics = Arrhenius(A=(57200,'cm^3/(mol*s)'), n=2.43, Ea=(26.2755,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(5000,'K')), rank = 6, shortDesc = """Mebel et al. [122] Transition state theory.""", - longDesc = + longDesc = """ [122] Mebel, A.M.; Lin, M.C.; Yu, T.; Morokuma, K. J. Phys. Chem. A. 1997, 101, 3189. H2 + phenyl --> H + benzene C.D.W divided original rate expression by 2 ( from A = 5.71E+04), to get rate expression per H atom. @@ -5013,7 +5013,7 @@ kinetics = Arrhenius(A=(1.8e+06,'cm^3/(mol*s)','*|/',5), n=2, Ea=(204.765,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang et al. [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. H2 + HCO --> H + CH2O C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -5039,7 +5039,7 @@ kinetics = Arrhenius(A=(4.12e+06,'cm^3/(mol*s)','*|/',3), n=1.82, Ea=(217.289,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang et al. [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. H2 + CH3CO --> H + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -5067,7 +5067,7 @@ kinetics = Arrhenius(A=(1.82e+09,'cm^3/(mol*s)'), n=1.21, Ea=(83.9729,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2400,'K')), rank = 6, shortDesc = """Isaacson [123] Transition state theory.""", - longDesc = + longDesc = """ [123] Isaacson, A.D. J. Chem. Phys. 1997, 107, 3832. H2 + O2 --> H + H2O C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -5091,7 +5091,7 @@ kinetics = Arrhenius(A=(0.1264,'cm^3/(mol*s)'), n=4, Ea=(69.8885,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Jodkowski et al. [100] ab initio calculations.""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;O_rad/NonDeC """, @@ -5104,9 +5104,9 @@ kinetics = Arrhenius(A=(7.94e+13,'cm^3/(mol*s)','*|/',10), n=0, Ea=(237.777,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Baulch et al. [95] literature review.""", - longDesc = + longDesc = """ -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. CH4 + O2 --> CH3 + HO2 C.D.W divided original rate expression by 4, to get rate expression per H atom. @@ -5133,7 +5133,7 @@ kinetics = Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang et al. [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. CH4 + C2H5 --> CH3 + C2H6 C.D.W divided original rate expression by 4, to get rate expression per H atom. @@ -5159,7 +5159,7 @@ kinetics = Arrhenius(A=(0.000724,'cm^3/(mol*s)','*|/',2), n=4.4, Ea=(45.1454,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang et al. [91] literature review.""", - longDesc = + longDesc = """ [91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. CH4 + iso-C3H7 --> CH3 + C3H8 C.D.W divided original rate expression by 4, to get rate expression per H atom. @@ -5186,7 +5186,7 @@ kinetics = Arrhenius(A=(1.812e+12,'cm^3/(mol*s)','*|/',10), n=0, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang et al. [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. CH4 + C2H --> CH3 + C2H2 C.D.W divided original rate expression by 4, to get rate expression per H atom. @@ -5215,7 +5215,7 @@ kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(560,'K'), Tmax=(1410,'K')), rank = 5, shortDesc = """Heckmann et al. [124]""", - longDesc = + longDesc = """ [124] Heckmann, E.; Hippler, H. Troe, J. Sypm. Int. Combust. Proc. 1996, 26, 543. Absolute value measured directly (excitation technique: thermal, analytical technique: vis-UV absorption) CH4 + phenyl --> benzene @@ -5233,7 +5233,7 @@ kinetics = Arrhenius(A=(7280,'cm^3/(mol*s)','*|/',5), n=2.85, Ea=(143.302,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang et al. [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. CH4 + HCO --> CH3 + CH2O C.D.W divided original rate expression by 4, to get rate expression per H atom. @@ -5259,7 +5259,7 @@ kinetics = Arrhenius(A=(2172,'cm^3/(mol*s)','*|/',5), n=2.88, Ea=(155.826,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang et al. [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. CH4 + CH3CO --> CH3 + CH3CHO C.D.W divided original rate expression by 4, to get rate expression per H atom. @@ -5285,7 +5285,7 @@ kinetics = Arrhenius(A=(1.54,'cm^3/(mol*s)'), n=3.95, Ea=(22.5099,'kJ/mol'), T0=(1,'K'), Tmin=(223,'K'), Tmax=(2400,'K')), rank = 6, shortDesc = """Melissas and Truhlar [125] Transition state theory.""", - longDesc = + longDesc = """ [125] Melissas, V.S.; Truhlar, D.G. J. Chem. Phys. 1993,99,1010. CH4 + OH --> CH3 + H2O C.D.W divided original rate expression by 4, to get rate expression per H atom. @@ -5301,7 +5301,7 @@ kinetics = Arrhenius(A=(0.00062,'cm^3/(mol*s)'), n=5, Ea=(23.3467,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Jodkowski et al. [100] ab initio calculations.""", - longDesc = + longDesc = """ [100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. CH4 + CH3O --> CH3 + CH3OH The calculated reverse rate constants are in good agreement with experiment. (Rxn. -R3 in paper) @@ -5321,7 +5321,7 @@ kinetics = Arrhenius(A=(1.812e+11,'cm^3/(mol*s)','*|/',5), n=0, Ea=(77.7387,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang et al. [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. CH4 + HO2 --> CH3 + H2O2 C.D.W divided original rate expression by 4, to get rate expression per H atom. @@ -5347,7 +5347,7 @@ kinetics = Arrhenius(A=(3.612e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Tsang et al. [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. C2H6 + C2H --> C2H5 + C2H2 C.D.W divided original rate expression by 6, to get rate expression per H atom. @@ -5375,10 +5375,10 @@ kinetics = Arrhenius(A=(2.088e+11,'cm^3/(mol*s)','*|/',2.35), n=0, Ea=(18.577,'kJ/mol'), T0=(1,'K'), Tmin=(565,'K'), Tmax=(1000,'K')), rank = 5, shortDesc = """Park et al. [126]""", - longDesc = + longDesc = """ [126] Park, J.; Gheyas, S.; Lin, M.C. Int. J. Chem. Kinet. 2001, 33, 64. -Absolute value measured directly. Static or low flow, flash photolysis excitation, Vis-UV absoprtion analysis. +Absolute value measured directly. Static or low flow, flash photolysis excitation, Vis-UV absoprtion analysis. Phenyl radicals are produced from 193 nm photolysis of C6H5COCH3. The cavity ringdown spectroscopy and/or mass spectroscopy @@ -5397,7 +5397,7 @@ kinetics = Arrhenius(A=(46920,'cm^3/(mol*s)','*|/',5), n=2.72, Ea=(159.996,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang et al. [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. C2H6 + HCO --> C2H5 + CH2O C.D.W divided original rate expression by 6(from A = 4.69E+04), to get rate expression per H atom. @@ -5423,7 +5423,7 @@ kinetics = Arrhenius(A=(18120,'cm^3/(mol*s)','*|/',5), n=2.75, Ea=(172.52,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang et al. [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. C2H6 + CH3CO --> C2H5 + CH3CHO C.D.W divided original rate expression by 6(from A = 1.81E+04), to get rate expression per H atom. @@ -5450,10 +5450,10 @@ kinetics = Arrhenius(A=(1.551e+06,'cm^3/(mol*s)'), n=2.2, Ea=(18.3785,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(600,'K')), rank = 6, shortDesc = """Taylor et al. [127] Transition state theory.""", - longDesc = + longDesc = """ [127] Taylor, P.H.; Rahman, M.S.; Arif, M.; Dellinger, B.; Marshall, P. Sypm. Int. Combust. Proc. 1996, 26, 497. -CH3CHO + OH --> CH2CHO + H2O Rate constant is high pressure limit (pressure 0.13-0.97atm?) +CH3CHO + OH --> CH2CHO + H2O Rate constant is high pressure limit (pressure 0.13-0.97atm?) C.D.W divided original rate expression by 3(from A = 1.55E+06), to get rate expression per H atom. @@ -5468,7 +5468,7 @@ kinetics = Arrhenius(A=(0.000615,'cm^3/(mol*s)'), n=4.9, Ea=(28.1165,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Jodkowski et al. [100] ab initio calculations.""", - longDesc = + longDesc = """ [100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. CH3OH + CH3 --> CH2OH + CH4 The calculated rate constants are in good agreement with experiment. (Rxn. R4 in paper) @@ -5488,7 +5488,7 @@ kinetics = Arrhenius(A=(24420,'cm^3/(mol*s)'), n=2.8, Ea=(-1.75728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Jodkowski et al. [100] ab initio calculations.""", - longDesc = + longDesc = """ [100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. CH3OH + OH --> CH2OH + H2O The calculated rate constants are in good agreement with experiment. (Rxn. R6 in paper) @@ -5509,7 +5509,7 @@ kinetics = Arrhenius(A=(1.51,'cm^3/(mol*s)','*|/',10), n=3.46, Ea=(31.2545,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [91] literature review.""", - longDesc = + longDesc = """ [91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. C3H8 + CH2 --> iso-C3H7 + CH3 C.D.W divided original rate expression by 2(from A = 1.51), to get rate expression per H atom. @@ -5535,7 +5535,7 @@ kinetics = Arrhenius(A=(60.4,'cm^3/(mol*s)','*|/',5), n=2.95, Ea=(50.1243,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [91] literature review.""", - longDesc = + longDesc = """ [91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. C3H8 + CH2OH --> iso-C3H7 + CH3OH C.D.W divided original rate expression by 2(from A = 6.03E+01), to get rate expression per H atom. @@ -5569,7 +5569,7 @@ kinetics = Arrhenius(A=(1020,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [91] literature review.""", - longDesc = + longDesc = """ [91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. C3H8 + C2H3 --> iso-C3H7 + C2H4 C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -5598,7 +5598,7 @@ kinetics = Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [91] literature review.""", - longDesc = + longDesc = """ [91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. C3H8 + C2H --> iso-C3H7 + C2H2 C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -5628,7 +5628,7 @@ kinetics = Arrhenius(A=(1.08e+07,'cm^3/(mol*s)','*|/',3), n=1.9, Ea=(170.958,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [91] literature review.""", - longDesc = + longDesc = """ [91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. C3H8 + HCO --> iso-C3H7 + CH2O C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -5656,7 +5656,7 @@ kinetics = Arrhenius(A=(5.3e+06,'cm^3/(mol*s)','*|/',3), n=2, Ea=(183.482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [91] literature review.""", - longDesc = + longDesc = """ [91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. C3H8 + CH3CO --> iso-C3H7 + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -5684,12 +5684,12 @@ kinetics = Arrhenius(A=(1.09e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(20.5434,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [92] literature review.""", - longDesc = + longDesc = """ [92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. Iso-C4H10 + CH2 --> tert-C4H9 + CH3 -pg 6, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. +pg 6, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. Index of Reactions and Summary of Recommended Rate Expressions. No. 43,25. @@ -5714,12 +5714,12 @@ kinetics = Arrhenius(A=(0.904,'cm^3/(mol*s)','*|/',5), n=3.46, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [92] literature review.""", - longDesc = + longDesc = """ [92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. Iso-C4H10 + C2H3 --> tert-C4H9 + C2H4 -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. Index of Reactions and Summary of Recommended Rate Expressions. No. 43,19. @@ -5744,12 +5744,12 @@ kinetics = Arrhenius(A=(6.62e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [92] literature review.""", - longDesc = + longDesc = """ [92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. Iso-C4H10 + C2H --> tert-C4H9 + C2H2 -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. Index of Reactions and Summary of Recommended Rate Expressions. No. 43,21. @@ -5775,12 +5775,12 @@ kinetics = Arrhenius(A=(34300,'cm^3/(mol*s)','*|/',5), n=2.5, Ea=(175.477,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [92] literature review.""", - longDesc = + longDesc = """ [92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. Iso-C4H10 + HCO --> tert-C4H9 + CH2O -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. Index of Reactions and Summary of Recommended Rate Expressions. No. 43,15. @@ -5791,7 +5791,7 @@ Entry 43,15(b): No data available at the time. For the rxn iC4H10+HCO=CH2O+iC4H9, author recommends 1.5x the rate of the rxn C3H8+HCO+CH2O+nC3H7 (9 vs. 6 primary H-atoms). -The author then recommends the rate coefficient for iC4H10+HCO=CH2O+tC4H9 to be the +The author then recommends the rate coefficient for iC4H10+HCO=CH2O+tC4H9 to be the rate coefficient of iC4H10+HCO=CH2O+iC4H9, with the A factor divided by 9 (9 vs. 1 H-atoms) and the Ea decreased by 20 kJ/mol. MRH 31-Aug-2009 @@ -5807,12 +5807,12 @@ kinetics = Arrhenius(A=(34300,'cm^3/(mol*s)','*|/',10), n=2.5, Ea=(188.001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [92] literature review.""", - longDesc = + longDesc = """ [92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. Iso-C4H10 + CH3CO --> tert-C4H9 + CH3CHO -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. Index of Reactions and Summary of Recommended Rate Expressions. No. 43,22. @@ -5836,7 +5836,7 @@ kinetics = Arrhenius(A=(1.4336e+14,'cm^3/(mol*s)'), n=0, Ea=(251.082,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Hua, Ruscic, and Wang 2005, transition state theory.""", - longDesc = + longDesc = """ FORMER RATES [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. @@ -5874,7 +5874,7 @@ kinetics = Arrhenius(A=(1.512e+07,'cm^3/(mol*s)'), n=1.91, Ea=(116.399,'kJ/mol'), T0=(1,'K'), Tmin=(290,'K'), Tmax=(1510,'K')), rank = 6, shortDesc = """Mahmud et al. [128] Transition state theory""", - longDesc = + longDesc = """ [128] Mahmud, K.; Marshall, P.; Fontijn, A. J Phys. Chem. 1987, 91, `568. C2H4 + O --> C2H3 + OH C.D.W divided original rate expression by 4(from A= 1.51E+07), to get rate expression per H atom. @@ -5890,7 +5890,7 @@ kinetics = Arrhenius(A=(632,'cm^3/(mol*s)','*|/',10), n=3.13, Ea=(75.312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. C2H4 + C2H5 --> C2H3 + C2H6 C.D.W divided original rate expression by 4, to get rate expression per H atom. @@ -5918,9 +5918,9 @@ kinetics = Arrhenius(A=(2.052e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(109.161,'kJ/mol'), T0=(1,'K'), Tmin=(650,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Baulch et al. [95] literature review.""", - longDesc = + longDesc = """ -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. C2H4 + OH --> C2H3 + H2O C.D.W divided original rate expression by 4(from A= 2.05E+13), to get rate expression per H atom. @@ -5946,7 +5946,7 @@ kinetics = Arrhenius(A=(6.02e+10,'cm^3/(mol*s)','*|/',3), n=0.7, Ea=(116.943,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [93] literature review.""", - longDesc = + longDesc = """ [93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. CH3CH=CH2 + O --> CH3C=CH2 + OH @@ -5981,7 +5981,7 @@ kinetics = Arrhenius(A=(409000,'cm^3/(mol*s)','*|/',4), n=2.5, Ea=(40.9614,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [93] literature review.""", - longDesc = + longDesc = """ [93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. CH3CH=CH2 + H --> CH3C=CH2 + H2 @@ -6011,7 +6011,7 @@ kinetics = Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(87.1946,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [93] literature review.""", - longDesc = + longDesc = """ [93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. CH3CH=CH2 + CH3 --> CH3C=CH2 + CH4 @@ -6040,7 +6040,7 @@ kinetics = Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [93] literature review.""", - longDesc = + longDesc = """ [93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. CH3CH=CH2 + C2H3 --> CH3C=CH2 + C2H4 @@ -6070,10 +6070,10 @@ kinetics = Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [93] literature review.""", - longDesc = + longDesc = """ [93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. -CH3CH=CH2 + C2H --> CH3C=CH2 + C2H2 +CH3CH=CH2 + C2H --> CH3C=CH2 + C2H2 pg 241 @@ -6096,7 +6096,7 @@ kinetics = Arrhenius(A=(1.11e+06,'cm^3/(mol*s)','*|/',2), n=2, Ea=(109.704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [93] literature review.""", - longDesc = + longDesc = """ [93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. CH3CH=CH2 + OH --> CH3C=CH2 + H2O @@ -6128,7 +6128,7 @@ kinetics = Arrhenius(A=(2.42e+13,'cm^3/(mol*s)','*|/',10), n=0, Ea=(311.792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. C2H2 + O2 --> C2H + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -6156,7 +6156,7 @@ kinetics = Arrhenius(A=(2.72e+11,'cm^3/(mol*s)','*|/',5), n=0, Ea=(174.389,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. C2H2 + C2H5 --> C2H + C2H6 C.D.W divided original rate expression by 2 (from A= 2.71E+11), to get rate expression per H atom. @@ -6182,7 +6182,7 @@ kinetics = Arrhenius(A=(14500,'cm^3/(mol*s)','*|/',10), n=2.68, Ea=(213.593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. C2H2 + OH --> C2H + H2O C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -6208,7 +6208,7 @@ kinetics = Arrhenius(A=(1.2624e+14,'cm^3/(mol*s)'), n=0, Ea=(251.082,'kJ/mol'), T0=(1,'K'), Tmin=(1200,'K'), Tmax=(1700,'K')), rank = 10, shortDesc = """Asaba et al. [129]. Data are estimated.""", - longDesc = + longDesc = """ [129] Asaba, T.; Fujii, N.; Proc. Int. Symp. Shock Tubes Waves 1971, 8, 1. Benzene + O2 --> phenyl + HO2 C.D.W divided original rate expression by 6(from A = 6.31E+13), to get rate expression per H atom. @@ -6224,7 +6224,7 @@ kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.8, Ea=(68.4084,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(800,'K')), rank = 10, shortDesc = """Mebel et al. [122] RRK(M) extrapolation.""", - longDesc = + longDesc = """ [122] Mebel, A.M.; Lin, M.C.; Yu, T.; Morokuma, K. J. Phys. Chem. A. 1997, 101, 3189. Rate constant is high pressure limit. Benzene + H --> phenyl + H2 @@ -6242,7 +6242,7 @@ kinetics = Arrhenius(A=(6.3e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(85.3118,'kJ/mol'), T0=(1,'K'), Tmin=(650,'K'), Tmax=(770,'K')), rank = 11, shortDesc = """Zhang et al. [131]""", - longDesc = + longDesc = """ [131] Zhang, H.X.; Ahonkhai, S.I. Back, H.M. Can. J. Chem. 1989, 67, 1541. Pressure 0.30-0.50 atm Excitation: thermal, analysis: GC. Benzene + C2H5 --> phenyl + C2H6 @@ -6260,9 +6260,9 @@ kinetics = Arrhenius(A=(1.632e+08,'cm^3/(mol*s)','*|/',2), n=1.42, Ea=(124.516,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Baulch et al. [95] literature review.""", - longDesc = + longDesc = """ -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. Benzene + OH --> phenyl + H2O C.D.W divided original rate expression by 6(from A = 1.63E+08), to get rate expression per H atom. @@ -6290,7 +6290,7 @@ kinetics = Arrhenius(A=(9.36e+07,'cm^3/(mol*s)'), n=2.05, Ea=(158.699,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2200,'K')), rank = 6, shortDesc = """Michael et al. [132] Transition state theory.""", - longDesc = + longDesc = """ [132] Michael, J.V.; Kumaran, S.S.; Su, M.-C. J. Phys. Chem. A. 1999, 103, 5942. CH2O + O2 --> HCO + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -6306,9 +6306,9 @@ kinetics = Arrhenius(A=(4.16e+11,'cm^3/(mol*s)','*|/',2), n=0.57, Ea=(11.5478,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2200,'K')), rank = 10, shortDesc = """Baulch et al. [95] literature review.""", - longDesc = + longDesc = """ -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. CH2O + O --> HCO + OH C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -6335,7 +6335,7 @@ kinetics = Arrhenius(A=(6.04e+09,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. Rate constant is an upper limit. CH2O + CH2 --> HCO + CH3 @@ -6364,9 +6364,9 @@ kinetics = Arrhenius(A=(7.78e-08,'cm^3/(mol*s)','*|/',1.58), n=6.1, Ea=(8.24248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Baulch et al. [94] literature review.""", - longDesc = + longDesc = """ -[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; +[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. CH2O + CH3 --> HCO + CH4 C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -6394,7 +6394,7 @@ kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)','*|/',5), n=2.81, Ea=(24.5182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. CH2O + C2H5 --> HCO + C2H6 C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -6422,7 +6422,7 @@ kinetics = Arrhenius(A=(1.08e+11,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(29.1206,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [91] literature review.""", - longDesc = + longDesc = """ [91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. CH2O + iso-C3H7 --> HCO + C3H8 C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -6452,12 +6452,12 @@ kinetics = Arrhenius(A=(3.26e+09,'cm^3/(mol*s)','*|/',5), n=0, Ea=(14.895,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [92] literature review.""", - longDesc = + longDesc = """ [92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. CH2O + tert-C4H9 --> HCO + iso-C4H10 C.D.W divided original rate expression by 2 (from A= 3.25E+09), to get rate expression per H atom. -pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. +pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. Index of Reactions and Summary of Recommended Rate Expressions. No. 44,12. @@ -6484,7 +6484,7 @@ kinetics = Arrhenius(A=(5420,'cm^3/(mol*s)','*|/',5), n=2.81, Ea=(24.5182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. CH2O + C2H3 --> HCO + C2H4 C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -6512,7 +6512,7 @@ kinetics = Arrhenius(A=(1.81e+11,'cm^3/(mol*s)','*|/',10), n=0, Ea=(54.0573,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. CH2O + CH3CO --> HCO + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -6538,9 +6538,9 @@ kinetics = Arrhenius(A=(3.44e+09,'cm^3/(mol*s)','*|/',5), n=1.18, Ea=(-1.8828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), rank = 10, shortDesc = """Baulch et al. [95] literature review.""", - longDesc = + longDesc = """ -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. CH2O + OH --> HCO + H2O C.D.W divided original rate expression by 2 (from A= 3.43E+09), to get rate expression per H atom. @@ -6567,7 +6567,7 @@ kinetics = Arrhenius(A=(1.02e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(12.4683,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. CH2O + CH3O --> HCO + CH3OH C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -6595,7 +6595,7 @@ kinetics = Arrhenius(A=(41200,'cm^3/(mol*s)'), n=2.5, Ea=(42.7186,'kJ/mol'), T0=(1,'K'), Tmin=(641,'K'), Tmax=(1600,'K')), rank = 10, shortDesc = """Eiteneer et al. [133] literature review.""", - longDesc = + longDesc = """ [133] Eiteneer, B.; Yu, C.-L.; Goldenberg, M.; Frenklach, M. J. Phys. Chem. A. 1998, 102, 5196. CH2O + HO2 --> HCO + H2O2 C.D.W divided original rate expression by 2 (from A= 4.11E+04), to get rate expression per H atom. @@ -6611,9 +6611,9 @@ kinetics = Arrhenius(A=(6.02e+13,'cm^3/(mol*s)','*|/',10), n=0, Ea=(163.804,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1100,'K')), rank = 10, shortDesc = """Baulch et al. [95] literature review.""", - longDesc = + longDesc = """ -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. CH3CHO + O2 --> CH3CO + HO2 @@ -6642,7 +6642,7 @@ kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(7.48936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Warnatz [134] literature review""", - longDesc = + longDesc = """ [134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. CH3CHO + O --> CH3CO + OH @@ -6658,7 +6658,7 @@ kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(17.6146,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, shortDesc = """Warnatz [134] literature review""", - longDesc = + longDesc = """ [134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. CH3CHO + H --> CH3CO + H2 @@ -6674,9 +6674,9 @@ kinetics = Arrhenius(A=(1.99e-06,'cm^3/(mol*s)','*|/',2), n=5.64, Ea=(10.2926,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1250,'K')), rank = 10, shortDesc = """Baulch et al. [95] literature review.""", - longDesc = + longDesc = """ -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. CH3CHO + CH3 --> CH3CO + CH4 @@ -6705,7 +6705,7 @@ kinetics = Arrhenius(A=(7.6e+11,'cm^3/(mol*s)'), n=0, Ea=(30.1666,'kJ/mol'), T0=(1,'K'), Tmin=(790,'K'), Tmax=(810,'K')), rank = 11, shortDesc = """Loser et al. [135] bond strength-bond length method.""", - longDesc = + longDesc = """ [135] Loser, U.; Scherzer, K.; Weber, K. Z. Phys. Chem. (Leipzig) 1989, 270, 237. CH3CHO + CH2CH=CH2 --> CH3CO + CH3CH=CH2 @@ -6721,7 +6721,7 @@ kinetics = Arrhenius(A=(8.13e+10,'cm^3/(mol*s)'), n=0, Ea=(15.3971,'kJ/mol'), T0=(1,'K'), Tmin=(480,'K'), Tmax=(520,'K')), rank = 11, shortDesc = """Scherzer et al. [136] bond energy-bond order method.""", - longDesc = + longDesc = """ [136] Scherzer, K.; Loser, U.; Stiller, W. Z. Phys. Chem. 1987, 27, 300. CH3CHO + C2H3 --> CH3CO + C2H4 @@ -6737,7 +6737,7 @@ kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=1.8, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(600,'K')), rank = 6, shortDesc = """Taylor et al. [127] Transition state theory.""", - longDesc = + longDesc = """ [127] Taylor, P.H.; Rahman, M.S.; Arif, M.; Dellinger, B.; Marshall, P. Sypm. Int. Combust. Proc. 1996, 26, 497. CH3CHO + OH --> CH3CO + H2O Pressure 0.13-0.97 atm. Rate constant is high pressure limit. @@ -6759,9 +6759,9 @@ kinetics = Arrhenius(A=(3.01e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(49.8733,'kJ/mol'), T0=(1,'K'), Tmin=(900,'K'), Tmax=(1200,'K')), rank = 10, shortDesc = """Baulch et al. [95] literature review.""", - longDesc = + longDesc = """ -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. CH3CHO + HO2 --> CH3CO + H2O2 @@ -6789,12 +6789,12 @@ kinetics = Arrhenius(A=(9.3e+12,'cm^3/(mol*s)'), n=0, Ea=(310.118,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K')), rank = 11, shortDesc = """Mayer et al. [137] Bond energy-bond order.""", - longDesc = + longDesc = """ [137] Mayer, S.W.; Schieler, L. J. Phys. Chem. 1968, 72, 2628. http://dx.doi.org/10.1021/j100853a066 -H2O + O2 --> OH + HO2. +H2O + O2 --> OH + HO2. C.D.W divided original rate expression by 2, to get rate expression per H atom. Converted to training reaction from rate rule: O_pri;O2b @@ -6808,7 +6808,7 @@ kinetics = Arrhenius(A=(5.26e+09,'cm^3/(mol*s)'), n=1.2, Ea=(74.6007,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1000,'K')), rank = 6, shortDesc = """Karach et al. [138] Transition state theory.""", - longDesc = + longDesc = """ [138] Karach, S.P.; Oscherov, V.I. J. Phys. Chem. 1999, 110, 11918. H2O + O --> OH + OH. C.D.W divided original rate expression by 2 (from A= 2.95E+39), to get rate expression per H atom. @@ -6824,9 +6824,9 @@ kinetics = Arrhenius(A=(4.52e+08,'cm^3/(mol*s)','*|/',1.6), n=1.6, Ea=(80.8349,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Baulch et al. [95] literature review.""", - longDesc = + longDesc = """ -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. H2O + H --> OH + H2. C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -6858,7 +6858,7 @@ kinetics = Arrhenius(A=(6.4,'cm^3/(mol*s)'), n=3.31, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, shortDesc = """Ma et al. [140] Transition state theory.""", - longDesc = + longDesc = """ [140] Ma, S.; Liu, R.; Sci. China Ser. S: 1996, 39, 37. H2O + CH3 --> OH + CH4. C.D.W divided original rate expression by 2 (from A= 6.39), to get rate expression per H atom. @@ -6874,7 +6874,7 @@ kinetics = Arrhenius(A=(3.4e+06,'cm^3/(mol*s)','*|/',2), n=1.44, Ea=(84.8097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. H2O + C2H5 --> OH + C2H6. C.D.W divided original rate expression by 2 (from A= 3.39E+06), to get rate expression per H atom. @@ -6900,7 +6900,7 @@ kinetics = Arrhenius(A=(484,'cm^3/(mol*s)','*|/',5), n=2.9, Ea=(62.1742,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. H2O + C2H3 --> OH + C2H4. C.D.W divided original rate expression by 2 (from A= 4.83E+02), to get rate expression per H atom. @@ -6926,7 +6926,7 @@ kinetics = Arrhenius(A=(2.36e+08,'cm^3/(mol*s)','*|/',5), n=1.35, Ea=(120.792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [89] literature review.""", - longDesc = + longDesc = """ [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. H2O + HCO --> OH + CH2O. C.D.W divided original rate expression by 2 (from A= 2.35E+08), to get rate expression per H atom. @@ -6952,7 +6952,7 @@ kinetics = Arrhenius(A=(0.348,'cm^3/(mol*s)'), n=3.8, Ea=(48.0742,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Jodkowski et al. [100] ab initio calculations.""", - longDesc = + longDesc = """ [100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. H2O + CH3O --> OH + CH3OH C.D.W divided original rate expression by 2 (from A= 9.03E+08), to get rate expression per H atom.; This is Rxn. -R5 from mpaper @@ -6970,7 +6970,7 @@ kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)','*|/',2.51), n=0, Ea=(21.3227,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K')), rank = 10, shortDesc = """Warnatz [134] literature review""", - longDesc = + longDesc = """ [134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. CH3OH + O --> CH3O + OH @@ -6986,12 +6986,12 @@ kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)','*|/',3), n=3.1, Ea=(29.037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [90] literature review.""", - longDesc = + longDesc = """ [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. CH3OH + CH2 --> CH3O + CH3 -pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. +pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. //Index of Reactions and Summary of Recommended Rate Expressions. No. 38,25. @@ -7019,7 +7019,7 @@ kinetics = Arrhenius(A=(0.00037,'cm^3/(mol*s)'), n=4.7, Ea=(24.1835,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Jodkowski et al. [100] ab initio calculations.""", - longDesc = + longDesc = """ [100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. The calculated rate constants are in good agreement with experiment. CH3OH + CH3 --> CH3O + CH4 (Rxn. R3 from paper) @@ -7037,12 +7037,12 @@ kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)','*|/',3), n=3.1, Ea=(37.405,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [90] literature review.""", - longDesc = + longDesc = """ [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. CH3OH + C2H5 --> CH3O + C2H6 -pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. +pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. Index of Reactions and Summary of Recommended Rate Expressions. No. 38,17. @@ -7070,7 +7070,7 @@ kinetics = Arrhenius(A=(14.5,'cm^3/(mol*s)','*|/',5), n=3.1, Ea=(43.2207,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [91] literature review.""", - longDesc = + longDesc = """ [91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. CH3OH + iso-C3H7 --> CH3O + C3H8 @@ -7104,7 +7104,7 @@ kinetics = Arrhenius(A=(1510,'cm^3/(mol*s)','*|/',10), n=1.8, Ea=(39.1622,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [92] literature review.""", - longDesc = + longDesc = """ [92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. CH3OH + tert-C4H9 --> CH3O + iso-C4H10 @@ -7137,12 +7137,12 @@ kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(29.037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [90] literature review.""", - longDesc = + longDesc = """ [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. CH3OH + C2H3 --> CH3O + C2H4 -pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. +pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. Index of Reactions and Summary of Recommended Rate Expressions. No. 38,19. @@ -7166,12 +7166,12 @@ kinetics = Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, shortDesc = """Tsang [90] literature review.""", - longDesc = + longDesc = """ [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. CH3OH + C2H --> CH3O + C2H2 -pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. +pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. Index of Reactions and Summary of Recommended Rate Expressions. No. 38,21. @@ -7195,7 +7195,7 @@ kinetics = Arrhenius(A=(17.3,'cm^3/(mol*s)'), n=3.4, Ea=(-4.76976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Jodkowski et al. [100] ab initio calculations.""", - longDesc = + longDesc = """ [100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. The calculated rate constants are in good agreement with experiment. CH3OH + OH --> CH3O + H2O (Rxn. R5 from paper) @@ -7213,7 +7213,7 @@ kinetics = Arrhenius(A=(5.76,'cm^3/(mol*s)'), n=3.16, Ea=(3.138,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + *CH2CH2CH2CH2OH = nButanol + HO2 @@ -7244,7 +7244,7 @@ kinetics = Arrhenius(A=(1.35,'cm^3/(mol*s)'), n=3.42, Ea=(5.98312,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3*CHCH2CH2OH = nButanol + HO2 @@ -7275,7 +7275,7 @@ kinetics = Arrhenius(A=(0.629,'cm^3/(mol*s)'), n=3.52, Ea=(6.73624,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2*CHCH2OH = nButanol + HO2 @@ -7306,7 +7306,7 @@ kinetics = Arrhenius(A=(2.97,'cm^3/(mol*s)'), n=3.39, Ea=(7.3132,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2CH2*CHOH = nButanol + HO2 @@ -7337,7 +7337,7 @@ kinetics = Arrhenius(A=(11.5,'cm^3/(mol*s)'), n=2.94, Ea=(1.92464,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + *CH2CH2CH[OH]CH3 = 2-Butanol + HO2 @@ -7360,7 +7360,7 @@ kinetics = Arrhenius(A=(1.75,'cm^3/(mol*s)'), n=2.91, Ea=(-1.71544,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3*CHCH[OH]CH3 = 2-Butanol + HO2 @@ -7383,7 +7383,7 @@ kinetics = Arrhenius(A=(34.6,'cm^3/(mol*s)'), n=3.05, Ea=(4.26768,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2*C[OH]CH3 = 2-Butanol + HO2 @@ -7406,7 +7406,7 @@ kinetics = Arrhenius(A=(0.611,'cm^3/(mol*s)'), n=3.53, Ea=(6.35968,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2CH[OH]*CH2 = 2-Butanol + HO2 @@ -7429,7 +7429,7 @@ kinetics = Arrhenius(A=(0.42,'cm^3/(mol*s)'), n=3.53, Ea=(6.52704,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections H2O2 + HOC[*CH2][CH3][CH3] = tert-Butanol + HO2 @@ -7452,7 +7452,7 @@ kinetics = Arrhenius(A=(1.75e+10,'cm^3/(mol*s)'), n=0, Ea=(-13.7026,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """[8] Curran's estimation in reaction type 13, RO2 + HO2 --> RO2H + O2""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Orad_O_H;O_rad/NonDeO """, @@ -7465,7 +7465,7 @@ kinetics = Arrhenius(A=(0.1226,'cm^3/(mol*s)'), n=3.95, Ea=(51.1285,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/o HR corrections CH2O + H2C=C[*CH2][CH3] = HCO + H2C=C[CH3]2 @@ -7479,10 +7479,10 @@ The computed pre-exponential factor was divided by 2 (symmetry of CH2O), from 6.13e-02 to 3.065e-02. There are no rate coefficients for this reaction in the literature (based on MRH's limited search). - Tsang {J. Phys. Chem. Ref. Data 20 (1991) 221-273} recommends the following for the reaction of + Tsang {J. Phys. Chem. Ref. Data 20 (1991) 221-273} recommends the following for the reaction of CH2O + H2C=CH-*CH2 = HCO + H2C=CH-CH3: k(T) = 1.26e+08 * T^1.9 * exp(-18.184 kcal/mol / RT) cm3 mol-1 s-1. This rate coefficient is 25-85x faster than MRH's calculation over the range 600-2000K. - + The previous estimate by RMG for this reaction was: k(T) = 5.500e+03 * T^2.81 * exp(-5.86 kcal/mol / RT) cm3 mol-1 s-1. This rate coefficient is 80-13,000x faster than MRH's calculation over the range 600-2000K. @@ -7497,7 +7497,7 @@ kinetics = Arrhenius(A=(1.822e-06,'cm^3/(mol*s)'), n=5.11, Ea=(29.8373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. @@ -7520,7 +7520,7 @@ kinetics = Arrhenius(A=(2.12e-06,'cm^3/(mol*s)'), n=5.06, Ea=(20.4598,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. @@ -7543,7 +7543,7 @@ kinetics = Arrhenius(A=(5.034e-05,'cm^3/(mol*s)'), n=4.89, Ea=(18.0749,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. @@ -7566,7 +7566,7 @@ kinetics = Arrhenius(A=(8.64e-05,'cm^3/(mol*s)'), n=4.52, Ea=(6.10864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. @@ -7589,7 +7589,7 @@ kinetics = Arrhenius(A=(2.946e-05,'cm^3/(mol*s)'), n=5.07, Ea=(15.3134,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. @@ -7612,7 +7612,7 @@ kinetics = Arrhenius(A=(3.498,'cm^3/(mol*s)'), n=3.74, Ea=(6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. @@ -7635,7 +7635,7 @@ kinetics = Arrhenius(A=(0.0001008,'cm^3/(mol*s)'), n=4.75, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. @@ -7662,7 +7662,7 @@ kinetics = Arrhenius(A=(4.92e-06,'cm^3/(mol*s)'), n=4.98, Ea=(13.3051,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. @@ -7689,7 +7689,7 @@ kinetics = Arrhenius(A=(9.33e-06,'cm^3/(mol*s)'), n=4.97, Ea=(15.2298,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. @@ -7712,7 +7712,7 @@ kinetics = Arrhenius(A=(0.357,'cm^3/(mol*s)'), n=3.9, Ea=(7.57304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. @@ -7735,7 +7735,7 @@ kinetics = Arrhenius(A=(1.926e-05,'cm^3/(mol*s)'), n=5.28, Ea=(32.5515,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. @@ -7762,7 +7762,7 @@ kinetics = Arrhenius(A=(1.41e-05,'cm^3/(mol*s)'), n=4.83, Ea=(18.2841,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -7789,7 +7789,7 @@ kinetics = Arrhenius(A=(8.5e-06,'cm^3/(mol*s)'), n=5.01, Ea=(20.9618,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. @@ -7812,7 +7812,7 @@ kinetics = Arrhenius(A=(0.03042,'cm^3/(mol*s)'), n=4.52, Ea=(18.4854,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. @@ -7835,7 +7835,7 @@ kinetics = Arrhenius(A=(5.49,'cm^3/(mol*s)'), n=3.33, Ea=(2.63592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -7862,7 +7862,7 @@ kinetics = Arrhenius(A=(9.33e-05,'cm^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. @@ -7885,7 +7885,7 @@ kinetics = Arrhenius(A=(0.0256,'cm^3/(mol*s)'), n=4.09, Ea=(5.48104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. @@ -7908,7 +7908,7 @@ kinetics = Arrhenius(A=(0.000312,'cm^3/(mol*s)'), n=4.31, Ea=(14.1838,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. @@ -7931,7 +7931,7 @@ kinetics = Arrhenius(A=(0.000485,'cm^3/(mol*s)'), n=4.37, Ea=(40.4174,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -7954,7 +7954,7 @@ kinetics = Arrhenius(A=(0.00368,'cm^3/(mol*s)'), n=4.02, Ea=(33.1373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. @@ -7977,7 +7977,7 @@ kinetics = Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.84, Ea=(12.6775,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -8000,7 +8000,7 @@ kinetics = Arrhenius(A=(4.512e-07,'cm^3/(mol*s)'), n=5.77, Ea=(72.2118,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. @@ -8023,7 +8023,7 @@ kinetics = Arrhenius(A=(0.00173499,'cm^3/(mol*s)'), n=4.65, Ea=(40.9195,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """SSM due to lack of better value ref rate rule 525""", - longDesc = + longDesc = """ This rate rules matches C=C-CH3 + HO-O* <=> C=C-CH2* + H2O2 @@ -8042,7 +8042,7 @@ kinetics = Arrhenius(A=(0.00346998,'cm^3/(mol*s)'), n=4.65, Ea=(40.9195,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 6 to get per-H value. @@ -8065,7 +8065,7 @@ kinetics = Arrhenius(A=(0.875,'cm^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """SSM due to lack of better value ref rate rule 527""", - longDesc = + longDesc = """ This rate rules matches C=C*-C + H2O2 <=> C=C-C + HO-O* @@ -8084,7 +8084,7 @@ kinetics = Arrhenius(A=(0.875,'cm^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to account for summetry of H2O2 The rate rule is valid in a range of temperature from 300 -2000 K. @@ -8109,7 +8109,7 @@ kinetics = Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """SSM due to lack of better value ref rate rule 529""", - longDesc = + longDesc = """ This rate rules matches Cs-CH2-C=C + HO-O* <=> Cs-CH*-C=C + H2O2 @@ -8131,7 +8131,7 @@ kinetics = Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to get per-H value. The rate rule is valid in a range of temperature from 300 -2000 K. @@ -8156,7 +8156,7 @@ kinetics = Arrhenius(A=(2,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """SSM due to lack of better value ref rate rule 531""", - longDesc = + longDesc = """ This rate rules matches C-HC=CH* + H2O2 <=> C-HC=CH2 + HO=O* @@ -8175,7 +8175,7 @@ kinetics = Arrhenius(A=(2,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to account for summetry of H2O2 The rate rule is valid in a range of temperature from 300 -2000 K. @@ -8200,7 +8200,7 @@ kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)','+|-',1.6e+12), n=0, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(294,'K'), Tmax=(376,'K')), rank = 10, shortDesc = """Matsugi et al 10.1021/jp1012494""", - longDesc = + longDesc = """ For CH4 + C2 = CH3 + C2H @@ -8214,13 +8214,13 @@ rates are plotted but the expression is not reported. k = (10.0 +- 2.1)E-11 exp[-(4.4+-0.5 kJ mol)/RT] cm3 molecule-1 s-1 -which gives +which gives A = 6e13+-1.3e13 cm3/mole/s n = 0 Ea = 1.05+-0.12 kcal/mol The degeneracy of this reaction is 8 though, so per-site A is: A = 7.5e12+-1.6e12 - + (See also doi:10.1063/1.3480395 for reactions of C2, but that may be the wrong electronic state.) Converted to training reaction from rate rule: C_methane;C2b @@ -8234,7 +8234,7 @@ kinetics = Arrhenius(A=(0.0699,'cm^3/(mol*s)','*|/',3), n=3.75, Ea=(117.985,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MHS CBS-QB3 w/1dHR calculations""", - longDesc = + longDesc = """ Exact reaction: HOOH + *O-CH=CH-C2H5 <=> HO-CH=CH-C2H5 + HOO* Rxn family nodes: H2O2 + InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3 @@ -8264,7 +8264,7 @@ kinetics = Arrhenius(A=(0.0699,'cm^3/(mol*s)','*|/',3), n=3.75, Ea=(117.985,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MHS CBS-QB3 w/1dHR calculations, see node 534.""", - longDesc = + longDesc = """ Rxn family nodes: H2O2 + O_rad/OneDeC @@ -8282,7 +8282,7 @@ kinetics = Arrhenius(A=(0.184,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MHS CBS-QB3 w/1dHR calculations""", - longDesc = + longDesc = """ Exact reaction: HOOH + *O-O-CH3 <=> HO-O-CH3 + HOO* Rxn family nodes: H2O2 + OOCH3 @@ -8312,7 +8312,7 @@ kinetics = Arrhenius(A=(0.01482,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations, w/1dHR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/1d hindered rotor corrections Exact reaction: CH3CH2CH=CH2 + OOCH3 = HOOCH3 + CH3CHCH=CH2 @@ -8352,7 +8352,7 @@ kinetics = Arrhenius(A=(0.0702,'cm^3/(mol*s)','*|/',3), n=4.22, Ea=(45.773,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MHS CBS-QB3 w/1dHR calculations""", - longDesc = + longDesc = """ MHS CBS-QB3 calculations w/1d hindered rotor corrections Exact reaction: *CH2-CH=CH2 + H2O2 = CH3-CH=CH2 + HO2 @@ -8382,7 +8382,7 @@ kinetics = Arrhenius(A=(0.000191,'cm^3/(mol*s)','*|/',3), n=4.25, Ea=(3.38904,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MHS CBS-QB3 w/o 1dHR calculations""", - longDesc = + longDesc = """ MHS CBS-QB3 calculations without 1d hindered rotor correction (due to presence of hydrogen bond interactions) Exact reaction: HO2 + CH3-CH2-CH2-CH=O = H2O2 + CH3-CH2-CH2-C*=O @@ -8405,7 +8405,7 @@ kinetics = Arrhenius(A=(1.26e+13,'cm^3/(mol*s)'), n=0, Ea=(10.8366,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 6, shortDesc = """Tully et al. experimental data (changed to per H)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;O_pri_rad """, @@ -8418,7 +8418,7 @@ kinetics = Arrhenius(A=(3.96e+11,'cm^3/(mol*s)'), n=0, Ea=(58.9107,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1000,'K')), rank = 6, shortDesc = """Baulch et al. literature review (value for HO2 + toluene) (changed to per H)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;O_rad/NonDeO """, @@ -8431,7 +8431,7 @@ kinetics = Arrhenius(A=(2.66e+11,'cm^3/(mol*s)'), n=0, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1000,'K')), rank = 11, shortDesc = """Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;O_rad/NonDeO """, @@ -8444,7 +8444,7 @@ kinetics = Arrhenius(A=(1.33e+11,'cm^3/(mol*s)'), n=0, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1000,'K')), rank = 11, shortDesc = """Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;O_rad/NonDeO """, @@ -8457,7 +8457,7 @@ kinetics = Arrhenius(A=(3.6e+12,'cm^3/(mol*s)'), n=0, Ea=(166.147,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1200,'K')), rank = 6, shortDesc = """Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;O2b """, @@ -8470,7 +8470,7 @@ kinetics = Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0, Ea=(166.147,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1200,'K')), rank = 11, shortDesc = """Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;O2b """, @@ -8483,7 +8483,7 @@ kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(166.147,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1200,'K')), rank = 11, shortDesc = """Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;O2b """, @@ -8496,7 +8496,7 @@ kinetics = Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 11, shortDesc = """[AJ]Assumed to be same as for ROOH_sec""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: ROOH_pri;C_rad/H/NonDeC """, @@ -8509,7 +8509,7 @@ kinetics = Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 6, shortDesc = """[AJ]CBS-QB3 calculations with 1DHR corrections, reverse rates computed using DFT_QCI_thermo""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: ROOH_sec;C_rad/H/NonDeC """, @@ -8522,7 +8522,7 @@ kinetics = Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 11, shortDesc = """[AJ]Assumed to be same as for C_rad/H/NonDeC""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: ROOH_pri;C_rad/H2/Cs """, @@ -8535,7 +8535,7 @@ kinetics = Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 11, shortDesc = """[AJ]Assumed to be same as for C_rad/H/NonDeC""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: ROOH_sec;C_rad/H2/Cs """, @@ -8548,7 +8548,7 @@ kinetics = Arrhenius(A=(5.066e-14,'cm^3/(mol*s)'), n=7.18, Ea=(-22.0497,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 11, shortDesc = """[AJ] Assumed to be same as for ROOH_sec""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: ROOH_pri;C_rad/OOH/Cs/Cs """, @@ -8561,7 +8561,7 @@ kinetics = Arrhenius(A=(5.066e-14,'cm^3/(mol*s)'), n=7.18, Ea=(-22.0497,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 6, shortDesc = """[AJ] CBS-QB3 calculations with 1DHR corrections""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: ROOH_sec;C_rad/OOH/Cs/Cs """, @@ -8574,7 +8574,7 @@ kinetics = Arrhenius(A=(0.0009569,'cm^3/(mol*s)'), n=4.45, Ea=(177.164,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 11, shortDesc = """[AJ] Assumed to be same as for ROOH_sec""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: ROOH_pri;CO_rad/NonDe """, @@ -8587,7 +8587,7 @@ kinetics = Arrhenius(A=(0.0009569,'cm^3/(mol*s)'), n=4.45, Ea=(177.164,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 6, shortDesc = """[AJ] CBS-QB3 calculations with 1DHR corrections""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: ROOH_sec;CO_rad/NonDe """, @@ -8600,7 +8600,7 @@ kinetics = Arrhenius(A=(1.73e-10,'cm^3/(mol*s)'), n=6.3, Ea=(-8.95376,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 11, shortDesc = """[AJ] Assumed to be same as for ROOH_sec""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: ROOH_pri;C_rad/H/CO/Cs """, @@ -8613,7 +8613,7 @@ kinetics = Arrhenius(A=(1.73e-10,'cm^3/(mol*s)'), n=6.3, Ea=(-8.95376,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 11, shortDesc = """[AJ] Assumed to be same as for C_rad/H2/CO""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: ROOH_sec;C_rad/H/CO/Cs """, @@ -8626,7 +8626,7 @@ kinetics = Arrhenius(A=(1.73e-10,'cm^3/(mol*s)'), n=6.3, Ea=(-8.95376,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 11, shortDesc = """[AJ] Assumed to be same as for ROOH_sec""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: ROOH_pri;C_rad/H2/CO """, @@ -8639,7 +8639,7 @@ kinetics = Arrhenius(A=(1.73e-10,'cm^3/(mol*s)'), n=6.3, Ea=(-8.95376,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 6, shortDesc = """[AJ] CBS-QB3 calculations with 1DHR corrections""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: ROOH_sec;C_rad/H2/CO """, @@ -8652,7 +8652,7 @@ kinetics = Arrhenius(A=(4.36e-10,'cm^3/(mol*s)'), n=4.56, Ea=(89.9142,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, shortDesc = """CAC CBS-QB3 calc, 1dhr""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CsS """, @@ -8665,7 +8665,7 @@ kinetics = Arrhenius(A=(0.377,'cm^3/(mol*s)'), n=3.63, Ea=(77.4877,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, shortDesc = """CAC CBS-QB3 calc, 1dhr""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/Cs """, @@ -8678,7 +8678,7 @@ kinetics = Arrhenius(A=(192.2,'cm^3/(mol*s)'), n=3.34, Ea=(-1.12968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, shortDesc = """CAC CBS-QB3 1dhr""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;S_pri_rad """, @@ -8691,7 +8691,7 @@ kinetics = Arrhenius(A=(24.2,'cm^3/(mol*s)'), n=3.35, Ea=(27.8236,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, shortDesc = """CAC CBS-QB3 1dhr""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;Cs_rad """, @@ -8704,7 +8704,7 @@ kinetics = Arrhenius(A=(0.0376,'cm^3/(mol*s)'), n=4.57, Ea=(16.987,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """CAC CBS-QB3, HO approx""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;S_rad/NonDeC """, @@ -8717,7 +8717,7 @@ kinetics = Arrhenius(A=(1353,'cm^3/(mol*s)'), n=3.2, Ea=(14.6022,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """Jodkowski et al. [100] ab initio calculations. added by Greg Magoon 08/25/09""", - longDesc = + longDesc = """ [100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. @@ -8738,7 +8738,7 @@ kinetics = Arrhenius(A=(2.35e-06,'cm^3/(mol*s)'), n=4.84, Ea=(17.8657,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = """ MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -8765,7 +8765,7 @@ kinetics = Arrhenius(A=(395,'cm^3/(mol*s)'), n=3.17, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;CS_pri_rad """, @@ -8778,7 +8778,7 @@ kinetics = Arrhenius(A=(166400,'cm^3/(mol*s)'), n=2.3, Ea=(-0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_methyl """, @@ -8791,7 +8791,7 @@ kinetics = Arrhenius(A=(1.26e+08,'cm^3/(mol*s)'), n=1.71, Ea=(-2.80328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;O_pri_rad """, @@ -8804,7 +8804,7 @@ kinetics = Arrhenius(A=(203000,'cm^3/(mol*s)'), n=2.41, Ea=(-17.531,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;O_pri_rad """, @@ -8817,7 +8817,7 @@ kinetics = Arrhenius(A=(1.32e+06,'cm^3/(mol*s)'), n=2.09, Ea=(-1.96648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;O_rad/NonDeC """, @@ -8830,7 +8830,7 @@ kinetics = Arrhenius(A=(41800,'cm^3/(mol*s)'), n=2.44, Ea=(4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;O_rad/NonDeC """, @@ -8843,7 +8843,7 @@ kinetics = Arrhenius(A=(0.000194,'cm^3/(mol*s)'), n=4.68, Ea=(26.401,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CO/H/NonDe;C_rad/H/CsS """, @@ -8856,7 +8856,7 @@ kinetics = Arrhenius(A=(0.512,'cm^3/(mol*s)'), n=3.74, Ea=(15.5645,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """CAC calculation CBS-QB3 1dhr""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CsOS;Cs_rad """, @@ -8869,7 +8869,7 @@ kinetics = Arrhenius(A=(1.34,'cm^3/(mol*s)'), n=3.51, Ea=(-3.5564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CO;Cs_rad """, @@ -8882,7 +8882,7 @@ kinetics = Arrhenius(A=(111000,'cm^3/(mol*s)'), n=2.47, Ea=(24.9366,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CsOS;S_pri_rad """, @@ -8895,7 +8895,7 @@ kinetics = Arrhenius(A=(11900,'cm^3/(mol*s)'), n=2.9, Ea=(0.75312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CO/H/NonDe;S_pri_rad """, @@ -8908,7 +8908,7 @@ kinetics = Arrhenius(A=(0.0204,'cm^3/(mol*s)'), n=4.42, Ea=(27.8236,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: O/H/OneDe;S_pri_rad """, @@ -8921,7 +8921,7 @@ kinetics = Arrhenius(A=(2.95e-06,'cm^3/(mol*s)'), n=5.63, Ea=(49.162,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: O/H/OneDe;S_rad/NonDeC """, @@ -8934,7 +8934,7 @@ kinetics = Arrhenius(A=(5.52e+06,'cm^3/(mol*s)'), n=1.94, Ea=(21.1707,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_pri;NH2_rad """, @@ -8947,7 +8947,7 @@ kinetics = Arrhenius(A=(0.1016,'cm^3/(mol*s)'), n=4.24, Ea=(55.1451,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_methyl """, @@ -8960,7 +8960,7 @@ kinetics = Arrhenius(A=(1.84e+06,'cm^3/(mol*s)'), n=1.94, Ea=(23.6919,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """Dean and Bozzelli chapter 2, estimation same as C_pri;NH2_rad""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_sec;NH2_rad """, @@ -8973,7 +8973,7 @@ kinetics = Arrhenius(A=(0.01176,'cm^3/(mol*s)'), n=4.24, Ea=(38.451,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Cs """, @@ -8986,7 +8986,7 @@ kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(24.7312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """Dean and Bozzelli chapter 2, estimation same as C_pri;NH2_rad""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_ter;NH2_rad """, @@ -8999,7 +8999,7 @@ kinetics = Arrhenius(A=(0.01768,'cm^3/(mol*s)'), n=4.24, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/NonDeC """, @@ -9012,7 +9012,7 @@ kinetics = Arrhenius(A=(7.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(48.8667,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: N3s_H;H_rad """, @@ -9025,7 +9025,7 @@ kinetics = Arrhenius(A=(0.00528,'cm^3/(mol*s)'), n=4.24, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/Cs3 """, @@ -9038,7 +9038,7 @@ kinetics = Arrhenius(A=(5.1e+08,'cm^3/(mol*s)'), n=1.5, Ea=(116.662,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: N3s_H;O_atom_triplet """, @@ -9051,7 +9051,7 @@ kinetics = Arrhenius(A=(0.2016,'cm^3/(mol*s)'), n=4.24, Ea=(92.4246,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Cd """, @@ -9064,7 +9064,7 @@ kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=2, Ea=(109.424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: N3s_H;O_pri_rad """, @@ -9077,7 +9077,7 @@ kinetics = Arrhenius(A=(0.04536,'cm^3/(mol*s)'), n=4.24, Ea=(80.542,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CdCs """, @@ -9090,7 +9090,7 @@ kinetics = Arrhenius(A=(2.43e+06,'cm^3/(mol*s)'), n=1.87, Ea=(86.9142,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: N3s_H;C_methyl """, @@ -9103,7 +9103,7 @@ kinetics = Arrhenius(A=(0.007048,'cm^3/(mol*s)'), n=4.24, Ea=(76.0233,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CdCs2 """, @@ -9116,7 +9116,7 @@ kinetics = Arrhenius(A=(0.152,'cm^3/(mol*s)'), n=4.24, Ea=(118.742,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CdCd """, @@ -9129,7 +9129,7 @@ kinetics = Arrhenius(A=(0.007688,'cm^3/(mol*s)'), n=4.24, Ea=(103.763,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CdCdCs """, @@ -9142,7 +9142,7 @@ kinetics = Arrhenius(A=(0.046,'cm^3/(mol*s)'), n=4.24, Ea=(87.4038,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Ct """, @@ -9155,7 +9155,7 @@ kinetics = Arrhenius(A=(0.01088,'cm^3/(mol*s)'), n=4.24, Ea=(74.5589,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CtCs """, @@ -9168,7 +9168,7 @@ kinetics = Arrhenius(A=(0.004392,'cm^3/(mol*s)'), n=4.24, Ea=(72.425,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CtCs2 """, @@ -9181,7 +9181,7 @@ kinetics = Arrhenius(A=(0.04616,'cm^3/(mol*s)'), n=4.24, Ea=(79.496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CtCt """, @@ -9194,7 +9194,7 @@ kinetics = Arrhenius(A=(0.001288,'cm^3/(mol*s)'), n=4.24, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CtCtCs """, @@ -9207,7 +9207,7 @@ kinetics = Arrhenius(A=(0.0984,'cm^3/(mol*s)'), n=4.24, Ea=(81.5964,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Cb """, @@ -9220,7 +9220,7 @@ kinetics = Arrhenius(A=(0.02888,'cm^3/(mol*s)'), n=4.24, Ea=(70.651,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CbCs """, @@ -9233,7 +9233,7 @@ kinetics = Arrhenius(A=(0.0007816,'cm^3/(mol*s)'), n=4.24, Ea=(72.2577,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CbCs2 """, @@ -9246,7 +9246,7 @@ kinetics = Arrhenius(A=(0.0952,'cm^3/(mol*s)'), n=4.24, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cd_pri_rad """, @@ -9259,7 +9259,7 @@ kinetics = Arrhenius(A=(0.05376,'cm^3/(mol*s)'), n=4.24, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cd_rad/NonDeC """, @@ -9272,7 +9272,7 @@ kinetics = Arrhenius(A=(0.04512,'cm^3/(mol*s)'), n=4.24, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cd_rad/Cd """, @@ -9285,7 +9285,7 @@ kinetics = Arrhenius(A=(0.1136,'cm^3/(mol*s)'), n=4.24, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cb_rad """, @@ -9298,7 +9298,7 @@ kinetics = Arrhenius(A=(0.00968,'cm^3/(mol*s)'), n=4.24, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cd_rad/Ct """, @@ -9311,7 +9311,7 @@ kinetics = Arrhenius(A=(0.0366,'cm^3/(mol*s)'), n=4.24, Ea=(77.8642,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_methyl """, @@ -9324,7 +9324,7 @@ kinetics = Arrhenius(A=(0.0032,'cm^3/(mol*s)'), n=4.24, Ea=(61.1701,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H2/Cs """, @@ -9337,7 +9337,7 @@ kinetics = Arrhenius(A=(0.00362,'cm^3/(mol*s)'), n=4.24, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/NonDeC """, @@ -9350,7 +9350,7 @@ kinetics = Arrhenius(A=(0.000816,'cm^3/(mol*s)'), n=4.24, Ea=(45.6893,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/Cs3 """, @@ -9363,7 +9363,7 @@ kinetics = Arrhenius(A=(0.05,'cm^3/(mol*s)'), n=4.24, Ea=(115.144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H2/Cd """, @@ -9376,7 +9376,7 @@ kinetics = Arrhenius(A=(0.00848,'cm^3/(mol*s)'), n=4.24, Ea=(103.261,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CdCs """, @@ -9389,7 +9389,7 @@ kinetics = Arrhenius(A=(0.000996,'cm^3/(mol*s)'), n=4.24, Ea=(98.7424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CdCs2 """, @@ -9402,7 +9402,7 @@ kinetics = Arrhenius(A=(0.026,'cm^3/(mol*s)'), n=4.24, Ea=(141.461,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CdCd """, @@ -9415,7 +9415,7 @@ kinetics = Arrhenius(A=(0.00099,'cm^3/(mol*s)'), n=4.24, Ea=(103.345,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CdCdCs """, @@ -9428,7 +9428,7 @@ kinetics = Arrhenius(A=(0.0114,'cm^3/(mol*s)'), n=4.24, Ea=(110.123,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H2/Ct """, @@ -9441,7 +9441,7 @@ kinetics = Arrhenius(A=(0.00204,'cm^3/(mol*s)'), n=4.24, Ea=(97.278,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CtCs """, @@ -9454,7 +9454,7 @@ kinetics = Arrhenius(A=(0.00062,'cm^3/(mol*s)'), n=4.24, Ea=(95.1442,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CtCs2 """, @@ -9467,7 +9467,7 @@ kinetics = Arrhenius(A=(0.00788,'cm^3/(mol*s)'), n=4.24, Ea=(79.496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CtCt """, @@ -9480,7 +9480,7 @@ kinetics = Arrhenius(A=(0.0001664,'cm^3/(mol*s)'), n=4.24, Ea=(81.588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CtCtCs """, @@ -9493,7 +9493,7 @@ kinetics = Arrhenius(A=(0.0244,'cm^3/(mol*s)'), n=4.24, Ea=(104.315,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H2/Cb """, @@ -9506,7 +9506,7 @@ kinetics = Arrhenius(A=(0.0054,'cm^3/(mol*s)'), n=4.24, Ea=(93.3701,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CbCs """, @@ -9519,7 +9519,7 @@ kinetics = Arrhenius(A=(0.0001104,'cm^3/(mol*s)'), n=4.24, Ea=(94.9768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CbCs2 """, @@ -9532,7 +9532,7 @@ kinetics = Arrhenius(A=(0.0344,'cm^3/(mol*s)'), n=4.24, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cd_pri_rad """, @@ -9545,7 +9545,7 @@ kinetics = Arrhenius(A=(0.0146,'cm^3/(mol*s)'), n=4.24, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cd_rad/NonDeC """, @@ -9558,7 +9558,7 @@ kinetics = Arrhenius(A=(0.01626,'cm^3/(mol*s)'), n=4.24, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cd_rad/Cd """, @@ -9571,7 +9571,7 @@ kinetics = Arrhenius(A=(0.041,'cm^3/(mol*s)'), n=4.24, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cb_rad """, @@ -9584,7 +9584,7 @@ kinetics = Arrhenius(A=(0.00348,'cm^3/(mol*s)'), n=4.24, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cd_rad/Ct """, @@ -9597,7 +9597,7 @@ kinetics = Arrhenius(A=(0.01452,'cm^3/(mol*s)'), n=4.24, Ea=(32.6352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_methyl """, @@ -9610,7 +9610,7 @@ kinetics = Arrhenius(A=(0.001684,'cm^3/(mol*s)'), n=4.24, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Cs """, @@ -9623,7 +9623,7 @@ kinetics = Arrhenius(A=(0.00254,'cm^3/(mol*s)'), n=4.24, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/NonDeC """, @@ -9636,7 +9636,7 @@ kinetics = Arrhenius(A=(0.000756,'cm^3/(mol*s)'), n=4.24, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/Cs3 """, @@ -9649,7 +9649,7 @@ kinetics = Arrhenius(A=(0.02896,'cm^3/(mol*s)'), n=4.24, Ea=(77.8224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Cd """, @@ -9662,7 +9662,7 @@ kinetics = Arrhenius(A=(0.0065,'cm^3/(mol*s)'), n=4.24, Ea=(83.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CdCs """, @@ -9675,7 +9675,7 @@ kinetics = Arrhenius(A=(0.00101,'cm^3/(mol*s)'), n=4.24, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CdCs2 """, @@ -9688,7 +9688,7 @@ kinetics = Arrhenius(A=(0.0218,'cm^3/(mol*s)'), n=4.24, Ea=(111.713,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CdCd """, @@ -9701,7 +9701,7 @@ kinetics = Arrhenius(A=(0.0011,'cm^3/(mol*s)'), n=4.24, Ea=(112.131,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CdCdCs """, @@ -9714,7 +9714,7 @@ kinetics = Arrhenius(A=(0.00658,'cm^3/(mol*s)'), n=4.24, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Ct """, @@ -9727,7 +9727,7 @@ kinetics = Arrhenius(A=(0.001558,'cm^3/(mol*s)'), n=4.24, Ea=(66.944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CtCs """, @@ -9740,7 +9740,7 @@ kinetics = Arrhenius(A=(0.000628,'cm^3/(mol*s)'), n=4.24, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CtCs2 """, @@ -9753,7 +9753,7 @@ kinetics = Arrhenius(A=(0.00662,'cm^3/(mol*s)'), n=4.24, Ea=(87.864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CtCt """, @@ -9766,7 +9766,7 @@ kinetics = Arrhenius(A=(0.000185,'cm^3/(mol*s)'), n=4.24, Ea=(90.3744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CtCtCs """, @@ -9779,7 +9779,7 @@ kinetics = Arrhenius(A=(0.01412,'cm^3/(mol*s)'), n=4.24, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Cb """, @@ -9792,7 +9792,7 @@ kinetics = Arrhenius(A=(0.00412,'cm^3/(mol*s)'), n=4.24, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CbCs """, @@ -9805,7 +9805,7 @@ kinetics = Arrhenius(A=(0.000112,'cm^3/(mol*s)'), n=4.24, Ea=(67.7808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CbCs2 """, @@ -9818,7 +9818,7 @@ kinetics = Arrhenius(A=(0.01368,'cm^3/(mol*s)'), n=4.24, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cd_pri_rad """, @@ -9831,7 +9831,7 @@ kinetics = Arrhenius(A=(0.0077,'cm^3/(mol*s)'), n=4.24, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cd_rad/NonDeC """, @@ -9844,7 +9844,7 @@ kinetics = Arrhenius(A=(0.00646,'cm^3/(mol*s)'), n=4.24, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cd_rad/Cd """, @@ -9857,7 +9857,7 @@ kinetics = Arrhenius(A=(0.01626,'cm^3/(mol*s)'), n=4.24, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cb_rad """, @@ -9870,7 +9870,7 @@ kinetics = Arrhenius(A=(0.001386,'cm^3/(mol*s)'), n=4.24, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cd_rad/Ct """, @@ -9883,7 +9883,7 @@ kinetics = Arrhenius(A=(0.0133,'cm^3/(mol*s)'), n=4.24, Ea=(28.8278,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_methyl """, @@ -9896,7 +9896,7 @@ kinetics = Arrhenius(A=(0.001164,'cm^3/(mol*s)'), n=4.24, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H2/Cs """, @@ -9909,7 +9909,7 @@ kinetics = Arrhenius(A=(0.00132,'cm^3/(mol*s)'), n=4.24, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/NonDeC """, @@ -9922,7 +9922,7 @@ kinetics = Arrhenius(A=(0.000298,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/Cs3 """, @@ -9935,7 +9935,7 @@ kinetics = Arrhenius(A=(0.01828,'cm^3/(mol*s)'), n=4.24, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H2/Cd """, @@ -9948,7 +9948,7 @@ kinetics = Arrhenius(A=(0.00308,'cm^3/(mol*s)'), n=4.24, Ea=(68.6176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CdCs """, @@ -9961,7 +9961,7 @@ kinetics = Arrhenius(A=(0.000362,'cm^3/(mol*s)'), n=4.24, Ea=(68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CdCs2 """, @@ -9974,7 +9974,7 @@ kinetics = Arrhenius(A=(0.00946,'cm^3/(mol*s)'), n=4.24, Ea=(93.3032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CdCd """, @@ -9987,7 +9987,7 @@ kinetics = Arrhenius(A=(0.00036,'cm^3/(mol*s)'), n=4.24, Ea=(92.8848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CdCdCs """, @@ -10000,7 +10000,7 @@ kinetics = Arrhenius(A=(0.00416,'cm^3/(mol*s)'), n=4.24, Ea=(61.0864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H2/Ct """, @@ -10013,7 +10013,7 @@ kinetics = Arrhenius(A=(0.000742,'cm^3/(mol*s)'), n=4.24, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CtCs """, @@ -10026,7 +10026,7 @@ kinetics = Arrhenius(A=(0.000226,'cm^3/(mol*s)'), n=4.24, Ea=(53.1368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CtCs2 """, @@ -10039,7 +10039,7 @@ kinetics = Arrhenius(A=(0.00288,'cm^3/(mol*s)'), n=4.24, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CtCt """, @@ -10052,7 +10052,7 @@ kinetics = Arrhenius(A=(6.06e-05,'cm^3/(mol*s)'), n=4.24, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CtCtCs """, @@ -10065,7 +10065,7 @@ kinetics = Arrhenius(A=(0.00892,'cm^3/(mol*s)'), n=4.24, Ea=(55.279,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H2/Cb """, @@ -10078,7 +10078,7 @@ kinetics = Arrhenius(A=(0.001966,'cm^3/(mol*s)'), n=4.24, Ea=(56.0656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CbCs """, @@ -10091,7 +10091,7 @@ kinetics = Arrhenius(A=(4.02e-05,'cm^3/(mol*s)'), n=4.24, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CbCs2 """, @@ -10104,7 +10104,7 @@ kinetics = Arrhenius(A=(0.01254,'cm^3/(mol*s)'), n=4.24, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cd_pri_rad """, @@ -10117,7 +10117,7 @@ kinetics = Arrhenius(A=(0.00532,'cm^3/(mol*s)'), n=4.24, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cd_rad/NonDeC """, @@ -10130,7 +10130,7 @@ kinetics = Arrhenius(A=(0.00592,'cm^3/(mol*s)'), n=4.24, Ea=(35.564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cd_rad/Cd """, @@ -10143,7 +10143,7 @@ kinetics = Arrhenius(A=(0.0149,'cm^3/(mol*s)'), n=4.24, Ea=(-7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cb_rad """, @@ -10156,7 +10156,7 @@ kinetics = Arrhenius(A=(0.00127,'cm^3/(mol*s)'), n=4.24, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cd_rad/Ct """, @@ -10169,7 +10169,7 @@ kinetics = Arrhenius(A=(0.0416,'cm^3/(mol*s)'), n=4.24, Ea=(27.6562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_methyl """, @@ -10182,7 +10182,7 @@ kinetics = Arrhenius(A=(0.00484,'cm^3/(mol*s)'), n=4.24, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Cs """, @@ -10195,7 +10195,7 @@ kinetics = Arrhenius(A=(0.00728,'cm^3/(mol*s)'), n=4.24, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/NonDeC """, @@ -10208,7 +10208,7 @@ kinetics = Arrhenius(A=(0.002172,'cm^3/(mol*s)'), n=4.24, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/Cs3 """, @@ -10221,7 +10221,7 @@ kinetics = Arrhenius(A=(0.0832,'cm^3/(mol*s)'), n=4.24, Ea=(71.5464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Cd """, @@ -10234,7 +10234,7 @@ kinetics = Arrhenius(A=(0.01864,'cm^3/(mol*s)'), n=4.24, Ea=(77.404,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CdCs """, @@ -10247,7 +10247,7 @@ kinetics = Arrhenius(A=(0.002896,'cm^3/(mol*s)'), n=4.24, Ea=(77.8224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CdCs2 """, @@ -10260,7 +10260,7 @@ kinetics = Arrhenius(A=(0.0624,'cm^3/(mol*s)'), n=4.24, Ea=(105.437,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CdCd """, @@ -10273,7 +10273,7 @@ kinetics = Arrhenius(A=(0.003156,'cm^3/(mol*s)'), n=4.24, Ea=(105.855,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CdCdCs """, @@ -10286,7 +10286,7 @@ kinetics = Arrhenius(A=(0.01888,'cm^3/(mol*s)'), n=4.24, Ea=(59.9149,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Ct """, @@ -10299,7 +10299,7 @@ kinetics = Arrhenius(A=(0.00448,'cm^3/(mol*s)'), n=4.24, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CtCs """, @@ -10312,7 +10312,7 @@ kinetics = Arrhenius(A=(0.001804,'cm^3/(mol*s)'), n=4.24, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CtCs2 """, @@ -10325,7 +10325,7 @@ kinetics = Arrhenius(A=(0.01896,'cm^3/(mol*s)'), n=4.24, Ea=(81.588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CtCt """, @@ -10338,7 +10338,7 @@ kinetics = Arrhenius(A=(0.000532,'cm^3/(mol*s)'), n=4.24, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CtCtCs """, @@ -10351,7 +10351,7 @@ kinetics = Arrhenius(A=(0.0404,'cm^3/(mol*s)'), n=4.24, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Cb """, @@ -10364,7 +10364,7 @@ kinetics = Arrhenius(A=(0.01184,'cm^3/(mol*s)'), n=4.24, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CbCs """, @@ -10377,7 +10377,7 @@ kinetics = Arrhenius(A=(0.0003212,'cm^3/(mol*s)'), n=4.24, Ea=(61.5048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CbCs2 """, @@ -10390,7 +10390,7 @@ kinetics = Arrhenius(A=(0.03924,'cm^3/(mol*s)'), n=4.24, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cd_pri_rad """, @@ -10403,7 +10403,7 @@ kinetics = Arrhenius(A=(0.02208,'cm^3/(mol*s)'), n=4.24, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cd_rad/NonDeC """, @@ -10416,7 +10416,7 @@ kinetics = Arrhenius(A=(0.01852,'cm^3/(mol*s)'), n=4.24, Ea=(39.3296,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cd_rad/Cd """, @@ -10429,7 +10429,7 @@ kinetics = Arrhenius(A=(0.0468,'cm^3/(mol*s)'), n=4.24, Ea=(-4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cb_rad """, @@ -10442,7 +10442,7 @@ kinetics = Arrhenius(A=(0.003976,'cm^3/(mol*s)'), n=4.24, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cd_rad/Ct """, @@ -10455,7 +10455,7 @@ kinetics = Arrhenius(A=(0.0302,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_methyl """, @@ -10468,7 +10468,7 @@ kinetics = Arrhenius(A=(0.0035,'cm^3/(mol*s)'), n=4.24, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Cs """, @@ -10481,7 +10481,7 @@ kinetics = Arrhenius(A=(0.00526,'cm^3/(mol*s)'), n=4.24, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/NonDeC """, @@ -10494,7 +10494,7 @@ kinetics = Arrhenius(A=(0.001574,'cm^3/(mol*s)'), n=4.24, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/Cs3 """, @@ -10507,7 +10507,7 @@ kinetics = Arrhenius(A=(0.0604,'cm^3/(mol*s)'), n=4.24, Ea=(70.2912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Cd """, @@ -10520,7 +10520,7 @@ kinetics = Arrhenius(A=(0.0135,'cm^3/(mol*s)'), n=4.24, Ea=(76.1488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CdCs """, @@ -10533,7 +10533,7 @@ kinetics = Arrhenius(A=(0.0021,'cm^3/(mol*s)'), n=4.24, Ea=(76.1488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CdCs2 """, @@ -10546,7 +10546,7 @@ kinetics = Arrhenius(A=(0.0452,'cm^3/(mol*s)'), n=4.24, Ea=(104.182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CdCd """, @@ -10559,7 +10559,7 @@ kinetics = Arrhenius(A=(0.00228,'cm^3/(mol*s)'), n=4.24, Ea=(104.182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CdCdCs """, @@ -10572,7 +10572,7 @@ kinetics = Arrhenius(A=(0.0137,'cm^3/(mol*s)'), n=4.24, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Ct """, @@ -10585,7 +10585,7 @@ kinetics = Arrhenius(A=(0.00324,'cm^3/(mol*s)'), n=4.24, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CtCs """, @@ -10598,7 +10598,7 @@ kinetics = Arrhenius(A=(0.001308,'cm^3/(mol*s)'), n=4.24, Ea=(61.0864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CtCs2 """, @@ -10611,7 +10611,7 @@ kinetics = Arrhenius(A=(0.01376,'cm^3/(mol*s)'), n=4.24, Ea=(79.9144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CtCt """, @@ -10624,7 +10624,7 @@ kinetics = Arrhenius(A=(0.000384,'cm^3/(mol*s)'), n=4.24, Ea=(82.8432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CtCtCs """, @@ -10637,7 +10637,7 @@ kinetics = Arrhenius(A=(0.0294,'cm^3/(mol*s)'), n=4.24, Ea=(61.5048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Cb """, @@ -10650,7 +10650,7 @@ kinetics = Arrhenius(A=(0.0086,'cm^3/(mol*s)'), n=4.24, Ea=(63.1784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CbCs """, @@ -10663,7 +10663,7 @@ kinetics = Arrhenius(A=(0.000232,'cm^3/(mol*s)'), n=4.24, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CbCs2 """, @@ -10676,7 +10676,7 @@ kinetics = Arrhenius(A=(0.0284,'cm^3/(mol*s)'), n=4.24, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cd_pri_rad """, @@ -10689,7 +10689,7 @@ kinetics = Arrhenius(A=(0.016,'cm^3/(mol*s)'), n=4.24, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cd_rad/NonDeC """, @@ -10702,7 +10702,7 @@ kinetics = Arrhenius(A=(0.01344,'cm^3/(mol*s)'), n=4.24, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cd_rad/Cd """, @@ -10715,7 +10715,7 @@ kinetics = Arrhenius(A=(0.0338,'cm^3/(mol*s)'), n=4.24, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cb_rad """, @@ -10728,7 +10728,7 @@ kinetics = Arrhenius(A=(0.00288,'cm^3/(mol*s)'), n=4.24, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cd_rad/Ct """, @@ -10741,7 +10741,7 @@ kinetics = Arrhenius(A=(2.89e+06,'cm^3/(mol*s)'), n=2.23036, Ea=(10407,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 1, shortDesc = """HEAT""", - longDesc = + longDesc = """ T.L. Nguyen, J.F. Staton, IJCK 2019, doi: 10.1002/kin.21255 calculations done at the HEAT-456QP level of theory @@ -10755,7 +10755,7 @@ kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(109.424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH3 + OH = NH2 + H2O (B&D #7) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -10770,7 +10770,7 @@ kinetics = Arrhenius(A=(2.82e+07,'cm^3/(mol*s)'), n=1.94, Ea=(116.662,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH3 + O = NH2 + OH (B&D #8) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -10785,7 +10785,7 @@ kinetics = Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(33.221,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 1, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2 + H = NH + H2 (B&D #9) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, @@ -10798,7 +10798,7 @@ kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 1, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2 + O = NH + OH (B&D #15d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, @@ -10811,7 +10811,7 @@ kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(83.4834,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 1, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2 + OH = NH + H2O (B&D #16b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, @@ -10824,7 +10824,7 @@ kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(41.589,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2 + NH2 = NH3 + NH (B&D #17e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -10839,7 +10839,7 @@ kinetics = Arrhenius(A=(5.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(60.9734,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3 + NH2 = CH4 + NH (B&D #21e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -10854,7 +10854,7 @@ kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=1.87, Ea=(31.6729,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3 + NH2 = CH2 + NH3 (B&D #21f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -10869,7 +10869,7 @@ kinetics = Arrhenius(A=(6.4e+12,'cm^3/(mol*s)'), n=0.1, Ea=(88.9518,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N + OH = NH + O (B&D #26b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -10884,7 +10884,7 @@ kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(101.215,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH + NH2 = NH3 + N (B&D #27b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -10899,7 +10899,7 @@ kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-2.05016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH + OH = N + H2O (B&D #27c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -10914,7 +10914,7 @@ kinetics = Arrhenius(A=(3.5e+13,'cm^3/(mol*s)'), n=0, Ea=(126.666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH + H = N + H2 (B&D #27d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -10929,7 +10929,7 @@ kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(217.878,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH + O = N + OH (B&D #27e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -10944,7 +10944,7 @@ kinetics = Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(188.129,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH + CH3 = CH4 + N (B&D #27f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -10959,7 +10959,7 @@ kinetics = Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(6.61072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N2H2 + H = NNH + H2 (B&D #29c1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -10974,7 +10974,7 @@ kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(21.2673,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N2H2 + O = NNH + OH (B&D #29c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -10989,7 +10989,7 @@ kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N2H2 + OH = NNH + H2O (B&D #29c3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11004,7 +11004,7 @@ kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N2H2 + NH2 = NNH + NH3 (B&D #29c4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11019,7 +11019,7 @@ kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(12.4265,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N2H2 + CH3 = NNH + CH4 (B&D #29c5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11034,7 +11034,7 @@ kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N2H2 + NH = NNH + NH2 (B&D #29d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11049,7 +11049,7 @@ kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N2H3 + OH = H2NN + H2O (B&D #31d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11064,7 +11064,7 @@ kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N2H3 + CH3 = H2NN + CH4 (B&D #31e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11079,7 +11079,7 @@ kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N2H3 + NH2 = H2NN + NH3 (B&D #31f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11094,7 +11094,7 @@ kinetics = Arrhenius(A=(3.84e+09,'cm^3/(mol*s)'), n=1.5, Ea=(20.2506,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N2H4 + H = N2H3 + H2 (B&D #32a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11109,7 +11109,7 @@ kinetics = Arrhenius(A=(2.68e+09,'cm^3/(mol*s)'), n=1.5, Ea=(40.0953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N2H4 + O = N2H3 + OH (B&D #32b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11124,7 +11124,7 @@ kinetics = Arrhenius(A=(1.92e+07,'cm^3/(mol*s)'), n=2, Ea=(-2.7196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N2H4 + OH = N2H3 + H2O (B&D #32c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11139,7 +11139,7 @@ kinetics = Arrhenius(A=(1.32e+07,'cm^3/(mol*s)'), n=1.87, Ea=(22.3007,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N2H4 + CH3 = N2H3 + CH4 (B&D #32d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11154,7 +11154,7 @@ kinetics = Arrhenius(A=(1.48e+07,'cm^3/(mol*s)'), n=1.94, Ea=(6.81992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: N2H4 + NH2 = N2H3 + NH3 (B&D #32e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11169,7 +11169,7 @@ kinetics = Arrhenius(A=(1.3e+07,'cm^3/(mol*s)'), n=1.88, Ea=(-3.9748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HNO + OH = NO + H2O (B&D #36c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11184,7 +11184,7 @@ kinetics = Arrhenius(A=(4.5e+11,'cm^3/(mol*s)'), n=0.72, Ea=(2.76144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HNO + H = H2 + NO (B&D #36d1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11199,7 +11199,7 @@ kinetics = Arrhenius(A=(4.5e+11,'cm^3/(mol*s)'), n=0.72, Ea=(2.76144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HNO + O = OH + NO (B&D #36e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11214,7 +11214,7 @@ kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HNO + NH2 = NH3 + NO (B&D #36f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11229,7 +11229,7 @@ kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(66.5256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HNO + O2 = NO + HO2 (B&D #36h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11244,7 +11244,7 @@ kinetics = Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(3.9748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HNO + CH3 = NO + CH4 (B&D #36i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11259,7 +11259,7 @@ kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.55, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HONO + H = H2 + NO2 (B&D #40b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11274,7 +11274,7 @@ kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(103.596,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HONO + O = OH + NO2 (B&D #40c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11289,7 +11289,7 @@ kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HONO + OH = H2O + NO2 (B&D #40d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11304,7 +11304,7 @@ kinetics = Arrhenius(A=(810000,'cm^3/(mol*s)'), n=1.87, Ea=(73.8476,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HONO + CH3 = NO2 + CH4 (B&D #40e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11319,7 +11319,7 @@ kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(8.03328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HONO + NH2 = NO2 + NH3 (B&D #40f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11334,7 +11334,7 @@ kinetics = Arrhenius(A=(3.9e+06,'cm^3/(mol*s)'), n=1.83, Ea=(83.9729,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HCN + OH = CN + H2O (B&D #42a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11349,7 +11349,7 @@ kinetics = Arrhenius(A=(4.2e+10,'cm^3/(mol*s)'), n=1.83, Ea=(91.2112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HCN + O = CN + OH (B&D #42c3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11364,7 +11364,7 @@ kinetics = Arrhenius(A=(7.2e+08,'cm^3/(mol*s)'), n=1.55, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CN + H2 = HCN + H (B&D #44a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11379,7 +11379,7 @@ kinetics = Arrhenius(A=(1.56e+13,'cm^3/(mol*s)'), n=0, Ea=(31.1708,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CN + H2O = HCN + OH (B&D #44b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11394,7 +11394,7 @@ kinetics = Arrhenius(A=(480000,'cm^3/(mol*s)'), n=2.64, Ea=(-0.66944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CN + CH4 = HCN + CH3 (B&D #44i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11409,7 +11409,7 @@ kinetics = Arrhenius(A=(2.76e+13,'cm^3/(mol*s)'), n=0, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CN + NH3 = HCN + NH2 (B&D #44j) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11424,7 +11424,7 @@ kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(30.6269,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: H2CNH + H = H2CN + H2 (B&D #48a1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11439,7 +11439,7 @@ kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(85.9519,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: H2CNH + O = H2CN + OH (B&D #48a2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11454,7 +11454,7 @@ kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-0.37656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: H2CNH + OH = H2CN + H2O (B&D #48a3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11469,7 +11469,7 @@ kinetics = Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(56.2037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: H2CNH + CH3 = H2CN + CH4 (B&D #48a4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11484,7 +11484,7 @@ kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(18.577,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: H2CNH + NH2 = H2CN + NH3 (B&D #48a5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11499,7 +11499,7 @@ kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(25.6479,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: H2CNH + H = HCNH + H2 (B&D #48b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11514,7 +11514,7 @@ kinetics = Arrhenius(A=(4.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(108.617,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: H2CNH + O = HCNH + OH (B&D #48b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11529,7 +11529,7 @@ kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(101.378,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: H2CNH + OH = HCNH + H2O (B&D #48b3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11544,7 +11544,7 @@ kinetics = Arrhenius(A=(1.06e+06,'cm^3/(mol*s)'), n=1.87, Ea=(78.8684,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: H2CNH + CH3 = HCNH + CH4 (B&D #48b4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11559,7 +11559,7 @@ kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(25.4806,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: H2CNH + NH2 = HCNH + NH3 (B&D #48b5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11574,7 +11574,7 @@ kinetics = Arrhenius(A=(1.68e+09,'cm^3/(mol*s)'), n=1.5, Ea=(22.8446,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NH2 + H = CH2NH2 + H2 (B&D #51a1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11589,7 +11589,7 @@ kinetics = Arrhenius(A=(1.2e+09,'cm^3/(mol*s)'), n=1.5, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NH2 + O = CH2NH2 + OH (B&D #51a2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11604,7 +11604,7 @@ kinetics = Arrhenius(A=(1.08e+07,'cm^3/(mol*s)'), n=2, Ea=(2.05016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NH2 + OH = CH2NH2 + H2O (B&D #51a3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11619,7 +11619,7 @@ kinetics = Arrhenius(A=(4.5e+06,'cm^3/(mol*s)'), n=1.87, Ea=(38.3673,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NH2 + CH3 = CH2NH2 + CH4 (B&D #51a4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11634,7 +11634,7 @@ kinetics = Arrhenius(A=(8.4e+06,'cm^3/(mol*s)'), n=1.94, Ea=(22.9702,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NH2 + NH2 = CH2NH2 + NH3 (B&D #51a5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11649,7 +11649,7 @@ kinetics = Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(40.6266,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NH2 + H = CH3NH + H2 (B&D #51b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11664,7 +11664,7 @@ kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(85.157,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NH2 + O = CH3NH + OH (B&D #51b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11679,7 +11679,7 @@ kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(77.9186,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NH2 + OH = CH3NH + H2O (B&D #51b3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11694,7 +11694,7 @@ kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(55.4087,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NH2 + CH3 = CH3NH + CH4 (B&D #51b4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11709,7 +11709,7 @@ kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(29.8738,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NH2 + NH2 = CH3NH + NH3 (B&D #51b5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11724,7 +11724,7 @@ kinetics = Arrhenius(A=(1520,'cm^3/(mol*s)'), n=3, Ea=(16.6105,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NCO + H2 = HNCO + H (B&D #53c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11739,7 +11739,7 @@ kinetics = Arrhenius(A=(3.92e+13,'cm^3/(mol*s)'), n=0, Ea=(34.0159,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NCO + CH4 = HNCO + CH3 (B&D #53i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11754,7 +11754,7 @@ kinetics = Arrhenius(A=(84000,'cm^3/(mol*s)'), n=2.48, Ea=(30.7106,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NCO + NH3 = HNCO + NH2 (B&D #53j) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11769,7 +11769,7 @@ kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HOCN + H = H2 + NCO (B&D #55d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11784,7 +11784,7 @@ kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HOCN + O = OH + NCO (B&D #55e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11799,7 +11799,7 @@ kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HOCN + OH = H2O + NCO (B&D #55f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11814,7 +11814,7 @@ kinetics = Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HOCN + CH3 = CH4 + NCO (B&D #55g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11829,7 +11829,7 @@ kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(15.2716,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HOCN + NH2 = NH3 + NCO (B&D #55h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11844,7 +11844,7 @@ kinetics = Arrhenius(A=(5.2e+10,'cm^3/(mol*s)'), n=-0.03, Ea=(78.7136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HNCO + OH = NCO + H2O (B&D #56d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11859,7 +11859,7 @@ kinetics = Arrhenius(A=(180000,'cm^3/(mol*s)'), n=2.4, Ea=(41.5053,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HNCO + H = NCO + H2 (B&D #56e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11874,7 +11874,7 @@ kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=1.94, Ea=(85.9519,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HNCO + O = NCO + OH (B&D #56f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11889,7 +11889,7 @@ kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(56.2037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HNCO + CH3 = NCO + CH4 (B&D #56h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11904,7 +11904,7 @@ kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(37.405,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: HNCO + NH2 = NCO + NH3 (B&D #56i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11919,7 +11919,7 @@ kinetics = Arrhenius(A=(1.32e+09,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH2NO + O = HCNO + OH (B&D #57d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11934,7 +11934,7 @@ kinetics = Arrhenius(A=(1.32e+09,'cm^3/(mol*s)'), n=1.5, Ea=(1.58992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NO + H = CH2NO + H2 (B&D #58a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11949,7 +11949,7 @@ kinetics = Arrhenius(A=(9.9e+08,'cm^3/(mol*s)'), n=1.5, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NO + O = CH2NO + OH (B&D #58b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11964,7 +11964,7 @@ kinetics = Arrhenius(A=(1.08e+07,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NO + OH = CH2NO + H2O (B&D #58c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11979,7 +11979,7 @@ kinetics = Arrhenius(A=(2.37e+06,'cm^3/(mol*s)'), n=1.87, Ea=(22.6354,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NO + CH3 = CH2NO + CH4 (B&D #58d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -11994,7 +11994,7 @@ kinetics = Arrhenius(A=(8.4e+06,'cm^3/(mol*s)'), n=1.94, Ea=(4.47688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: CH3NO + NH2 = CH2NO + NH3 (B&D #58e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12009,7 +12009,7 @@ kinetics = Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(26.15,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2OH + H = HNOH + H2 (B&D #61b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12024,7 +12024,7 @@ kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(51.5594,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2OH + O = HNOH + OH (B&D #61c1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12039,7 +12039,7 @@ kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-1.38072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2OH + OH = HNOH + H2O (B&D #61d1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12054,7 +12054,7 @@ kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(26.5684,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2OH + CH3 = HNOH + CH4 (B&D #61e1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12069,7 +12069,7 @@ kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(13.5143,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2OH + NH2 = HNOH + NH3 (B&D #61f1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12084,7 +12084,7 @@ kinetics = Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(39.999,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2OH + HO2 = HNOH + H2O2 (B&D #61g1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12099,7 +12099,7 @@ kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(21.2129,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2OH + H = NH2O + H2 (B&D #61b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12114,7 +12114,7 @@ kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(103.596,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2OH + O = NH2O + OH (B&D #61c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12129,7 +12129,7 @@ kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2OH + OH = NH2O + H2O (B&D #61d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12144,7 +12144,7 @@ kinetics = Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(73.8476,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2OH + CH3 = NH2O + CH4 (B&D #61e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12159,7 +12159,7 @@ kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(7.90776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2OH + NH2 = NH2O + NH3 (B&D #61f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12174,7 +12174,7 @@ kinetics = Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.69, Ea=(65.3541,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2OH + HO2 = NH2O + H2O2 (B&D #61g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12189,7 +12189,7 @@ kinetics = Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(31.0034,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2NO + H = HNNO + H2 (B&D #62b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12204,7 +12204,7 @@ kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(40.0953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2NO + O = HNNO + OH (B&D #62c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12219,7 +12219,7 @@ kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-0.29288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2NO + OH = HNNO + H2O (B&D #62d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12234,7 +12234,7 @@ kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(30.0411,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2NO + CH3 = HNNO + CH4 (B&D #62e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12249,7 +12249,7 @@ kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(18.9954,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2NO + NH2 = HNNO + NH3 (B&D #62f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12264,7 +12264,7 @@ kinetics = Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(52.8439,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: NH2NO + HO2 = HNNO + H2O2 (B&D #62g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12279,7 +12279,7 @@ kinetics = Arrhenius(A=(116000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, shortDesc = """Added by Beat Buesser""", - longDesc = + longDesc = """ Added by Beat Buesser, value for reaction: H2NNHO + HO2 = HNNHO + H2O2 (B&D #63g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -12294,7 +12294,7 @@ kinetics = Arrhenius(A=(688800,'cm^3/(mol*s)'), n=2.38, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;O_pri_rad """, @@ -12307,7 +12307,7 @@ kinetics = Arrhenius(A=(556000,'cm^3/(mol*s)'), n=2.38, Ea=(-4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;O_pri_rad """, @@ -12320,7 +12320,7 @@ kinetics = Arrhenius(A=(168800,'cm^3/(mol*s)'), n=2.38, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;O_pri_rad """, @@ -12333,7 +12333,7 @@ kinetics = Arrhenius(A=(113400,'cm^3/(mol*s)'), n=2.38, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;O_pri_rad """, @@ -12346,7 +12346,7 @@ kinetics = Arrhenius(A=(275200,'cm^3/(mol*s)'), n=2.38, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;O_pri_rad """, @@ -12359,7 +12359,7 @@ kinetics = Arrhenius(A=(302000,'cm^3/(mol*s)'), n=2.38, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;O_pri_rad """, @@ -12372,7 +12372,7 @@ kinetics = Arrhenius(A=(22960,'cm^3/(mol*s)'), n=3.02, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;H_rad """, @@ -12385,7 +12385,7 @@ kinetics = Arrhenius(A=(9040,'cm^3/(mol*s)'), n=3.02, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;H_rad """, @@ -12398,7 +12398,7 @@ kinetics = Arrhenius(A=(6360,'cm^3/(mol*s)'), n=3.02, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;H_rad """, @@ -12411,7 +12411,7 @@ kinetics = Arrhenius(A=(7680,'cm^3/(mol*s)'), n=3.02, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;H_rad """, @@ -12424,7 +12424,7 @@ kinetics = Arrhenius(A=(8880,'cm^3/(mol*s)'), n=3.02, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;H_rad """, @@ -12437,7 +12437,7 @@ kinetics = Arrhenius(A=(8040,'cm^3/(mol*s)'), n=3.02, Ea=(20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;H_rad """, @@ -12450,7 +12450,7 @@ kinetics = Arrhenius(A=(0.002442,'cm^3/(mol*s)'), n=4.24, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC_5ring_fused6_1 """, @@ -12463,7 +12463,7 @@ kinetics = Arrhenius(A=(0.001323,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/Cs3_5ring_adj5 """, @@ -12476,7 +12476,7 @@ kinetics = Arrhenius(A=(0.000948,'cm^3/(mol*s)'), n=4.24, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC_5ring_alpha6ring """, @@ -12489,7 +12489,7 @@ kinetics = Arrhenius(A=(0.0002901,'cm^3/(mol*s)'), n=4.24, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC_5ring_beta6ring """, @@ -12502,7 +12502,7 @@ kinetics = Arrhenius(A=(0.001323,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC_5ring_fused6_2 """, @@ -12515,7 +12515,7 @@ kinetics = Arrhenius(A=(0.001323,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Aaron Vandeputte BMK""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/Cs3_5ring_fused6 """, @@ -12528,7 +12528,7 @@ kinetics = Arrhenius(A=(0.001628,'cm^3/(mol*s)'), n=4.24, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated value""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC_5ring_fused6_1 """, @@ -12541,7 +12541,7 @@ kinetics = Arrhenius(A=(0.000882,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated value""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/Cs3_5ring_adj5 """, @@ -12554,7 +12554,7 @@ kinetics = Arrhenius(A=(0.000632,'cm^3/(mol*s)'), n=4.24, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated value""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC_5ring_alpha6ring """, @@ -12567,7 +12567,7 @@ kinetics = Arrhenius(A=(0.0001934,'cm^3/(mol*s)'), n=4.24, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated value""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC_5ring_beta6ring """, @@ -12580,7 +12580,7 @@ kinetics = Arrhenius(A=(0.000882,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated value""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/Cs3_5ring_fused6 """, @@ -12593,7 +12593,7 @@ kinetics = Arrhenius(A=(0.000882,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated value""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC_5ring_fused6_2 """, @@ -12606,7 +12606,7 @@ kinetics = Arrhenius(A=(1.134e+07,'cm^3/(mol*s)'), n=2.21, Ea=(31.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs\H\Cs\O;H_rad """, @@ -12619,7 +12619,7 @@ kinetics = Arrhenius(A=(414000,'cm^3/(mol*s)'), n=2.34, Ea=(11.2131,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2O;H_rad """, @@ -12632,7 +12632,7 @@ kinetics = Arrhenius(A=(2.838,'cm^3/(mol*s)'), n=3.6, Ea=(46.2332,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs\H\Cs\O;C_methyl """, @@ -12645,7 +12645,7 @@ kinetics = Arrhenius(A=(0.389,'cm^3/(mol*s)'), n=3.53, Ea=(16.7778,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2O;C_methyl """, @@ -12658,7 +12658,7 @@ kinetics = Arrhenius(A=(45000,'cm^3/(mol*s)'), n=2.67, Ea=(14.5603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;H_rad """, @@ -12671,7 +12671,7 @@ kinetics = Arrhenius(A=(0.204,'cm^3/(mol*s)'), n=3.99, Ea=(26.2337,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_methyl """, @@ -12684,7 +12684,7 @@ kinetics = Arrhenius(A=(3360,'cm^3/(mol*s)'), n=3.14, Ea=(17.9494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """same as rule 3072. ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H2;H_rad """, @@ -12697,7 +12697,7 @@ kinetics = Arrhenius(A=(6720,'cm^3/(mol*s)'), n=3.14, Ea=(17.9494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H\Cs;H_rad """, @@ -12710,7 +12710,7 @@ kinetics = Arrhenius(A=(0.072,'cm^3/(mol*s)'), n=4.25, Ea=(31.5055,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """same as rule 3072. ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H2;C_methyl """, @@ -12723,7 +12723,7 @@ kinetics = Arrhenius(A=(0.144,'cm^3/(mol*s)'), n=4.25, Ea=(31.5055,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H\Cs;C_methyl """, @@ -12736,7 +12736,7 @@ kinetics = Arrhenius(A=(5028,'cm^3/(mol*s)'), n=3.18, Ea=(18.2841,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd\Cs_Cd\H2;H_rad """, @@ -12749,7 +12749,7 @@ kinetics = Arrhenius(A=(0.1188,'cm^3/(mol*s)'), n=4.26, Ea=(31.5892,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd\Cs_Cd\H2;C_methyl """, @@ -12762,7 +12762,7 @@ kinetics = Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(70.5004,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, shortDesc = """Aaron Vandeputte GAVs CBS-QB3""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/Cs """, @@ -12775,7 +12775,7 @@ kinetics = Arrhenius(A=(0.00148,'cm^3/(mol*s)'), n=4.34, Ea=(59.5383,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, shortDesc = """Aaron Vandeputte GAVs CBS-QB3""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/NonDeC """, @@ -12788,7 +12788,7 @@ kinetics = Arrhenius(A=(0.00148,'cm^3/(mol*s)'), n=4.34, Ea=(55.0196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, shortDesc = """Aaron Vandeputte GAVs CBS-QB3""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/Cs3 """, @@ -12801,7 +12801,7 @@ kinetics = Arrhenius(A=(4.32e+06,'cm^3/(mol*s)'), n=2.002, Ea=(-0.472792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """iBuOH + OH (communication from truhlar group) refitted to arrhenius form""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsO;O_pri_rad """, @@ -12814,7 +12814,7 @@ kinetics = Arrhenius(A=(34760,'cm^3/(mol*s)'), n=2.458, Ea=(-0.64852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """iBuOH + OH (communication from truhlar group) refitted to arrhenius form""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2/Cs\O;O_pri_rad """, @@ -12827,7 +12827,7 @@ kinetics = Arrhenius(A=(0.293,'cm^3/(mol*s)'), n=4.14, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """iBuOH AG Vandeputte CBS-QB3 1dHR""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: O/H/NonDeC;H_rad """, @@ -12840,7 +12840,7 @@ kinetics = Arrhenius(A=(5220,'cm^3/(mol*s)'), n=3.04, Ea=(10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """iBuOH AG Vandeputte CBS-QB3 1dHR""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsO;H_rad """, @@ -12853,7 +12853,7 @@ kinetics = Arrhenius(A=(5760,'cm^3/(mol*s)'), n=3.02, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """iBuOH AG Vandeputte CBS-QB3 1dHR""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2/Cs\O;H_rad """, @@ -12866,7 +12866,7 @@ kinetics = Arrhenius(A=(6180,'cm^3/(mol*s)'), n=3.24, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """iBuOH AG Vandeputte CBS-QB3 1dHR""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;H_rad """, @@ -12879,7 +12879,7 @@ kinetics = Arrhenius(A=(4.488e-05,'cm^3/(mol*s)'), n=4.99, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_methyl """, @@ -12892,7 +12892,7 @@ kinetics = Arrhenius(A=(0.0146,'cm^3/(mol*s)'), n=4.47, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2/Cs\O;C_methyl """, @@ -12905,7 +12905,7 @@ kinetics = Arrhenius(A=(0.0719,'cm^3/(mol*s)'), n=3.96, Ea=(32.175,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", - longDesc = + longDesc = """ Value for ipentanol, x3 lower mainly because of gamma O restricting rotation of abstracting methyl @@ -12920,7 +12920,7 @@ kinetics = Arrhenius(A=(0.00248,'cm^3/(mol*s)'), n=4.44, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsO;C_methyl """, @@ -12933,7 +12933,7 @@ kinetics = Arrhenius(A=(0.00108,'cm^3/(mol*s)'), n=4.55, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """SSM CBS-QB3 with 1-dHR corrections""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;Cd_Cd\H2_pri_rad """, @@ -12946,7 +12946,7 @@ kinetics = Arrhenius(A=(0.052,'cm^3/(mol*s)'), n=3.9, Ea=(3.59824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """SSM CBS-QB3 with 1-dHR corrections""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsO;Cd_Cd\H2_pri_rad """, @@ -12959,7 +12959,7 @@ kinetics = Arrhenius(A=(78000,'cm^3/(mol*s)'), n=2.5, Ea=(27.5672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 11, shortDesc = """iso-butane + O = OH + tert-C4H9""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2/Cs\O;O_atom_triplet """, @@ -12972,7 +12972,7 @@ kinetics = Arrhenius(A=(145000,'cm^3/(mol*s)'), n=2.47, Ea=(30.9286,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 11, shortDesc = """C2H5OH+O=OH+CH3CHOH""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/Cs\Cs2/O;O_atom_triplet """, @@ -12985,7 +12985,7 @@ kinetics = Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 11, shortDesc = """SSM CBS-QB3 without 1-dHR corrections""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2O2;C_rad/H2/Cs """, @@ -12998,7 +12998,7 @@ kinetics = Arrhenius(A=(2.91,'cm^3/(mol*s)'), n=3.31, Ea=(10.6746,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 11, shortDesc = """SSM CBS-QB3 without 1-dHR corrections""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2O2;C_rad/Cs2/Cs\O """, @@ -13011,7 +13011,7 @@ kinetics = Arrhenius(A=(57,'cm^3/(mol*s)'), n=3.04, Ea=(7.3132,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 11, shortDesc = """SSM CBS-QB3 without 1-dHR corrections""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2O2;C_rad/H/CsO """, @@ -13023,7 +13023,7 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(169,'cm^3/(mol*s)'), n=3.43, Ea=(62.3897,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 11, - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/Cs/Cs\O;O_atom_triplet """, @@ -13036,7 +13036,7 @@ kinetics = Arrhenius(A=(28.7,'cm^3/(mol*s)'), n=3.42, Ea=(-5.25092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", - longDesc = + longDesc = """ Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G doi: 10.1021/jp310910f @@ -13052,7 +13052,7 @@ kinetics = Arrhenius(A=(26,'cm^3/(mol*s)'), n=3.44, Ea=(-10.2173,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", - longDesc = + longDesc = """ Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G doi: 10.1021/jp310910f @@ -13067,7 +13067,7 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(169,'cm^3/(mol*s)'), n=3.43, Ea=(57.4045,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 11, - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/Cs/Cs\Cs|O;O_atom_triplet """, @@ -13080,7 +13080,7 @@ kinetics = Arrhenius(A=(0.0224,'cm^3/(mol*s)'), n=4.34, Ea=(61.463,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_methyl """, @@ -13093,7 +13093,7 @@ kinetics = Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H2/Cs """, @@ -13106,7 +13106,7 @@ kinetics = Arrhenius(A=(0.00542,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H/NonDeC """, @@ -13119,7 +13119,7 @@ kinetics = Arrhenius(A=(0.00664,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/Cs3 """, @@ -13132,7 +13132,7 @@ kinetics = Arrhenius(A=(0.1212,'cm^3/(mol*s)'), n=4.34, Ea=(98.7424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H2/Cd """, @@ -13145,7 +13145,7 @@ kinetics = Arrhenius(A=(0.0458,'cm^3/(mol*s)'), n=4.34, Ea=(92.8848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H/CdCs """, @@ -13158,7 +13158,7 @@ kinetics = Arrhenius(A=(0.0087,'cm^3/(mol*s)'), n=4.34, Ea=(94.9768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/CdCs2 """, @@ -13171,7 +13171,7 @@ kinetics = Arrhenius(A=(0.1828,'cm^3/(mol*s)'), n=4.34, Ea=(127.612,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H/CdCd """, @@ -13184,7 +13184,7 @@ kinetics = Arrhenius(A=(0.01,'cm^3/(mol*s)'), n=4.34, Ea=(129.286,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/CdCdCs """, @@ -13197,7 +13197,7 @@ kinetics = Arrhenius(A=(0.031,'cm^3/(mol*s)'), n=4.34, Ea=(93.7216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H2/Ct """, @@ -13210,7 +13210,7 @@ kinetics = Arrhenius(A=(0.01242,'cm^3/(mol*s)'), n=4.34, Ea=(80.8767,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H/CtCs """, @@ -13223,7 +13223,7 @@ kinetics = Arrhenius(A=(0.0057,'cm^3/(mol*s)'), n=4.34, Ea=(79.496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/CtCs2 """, @@ -13236,7 +13236,7 @@ kinetics = Arrhenius(A=(0.0556,'cm^3/(mol*s)'), n=4.34, Ea=(103.345,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H/CtCt """, @@ -13249,7 +13249,7 @@ kinetics = Arrhenius(A=(0.00272,'cm^3/(mol*s)'), n=4.34, Ea=(107.947,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/CtCtCs """, @@ -13262,7 +13262,7 @@ kinetics = Arrhenius(A=(0.0562,'cm^3/(mol*s)'), n=4.34, Ea=(87.9142,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H2/Cb """, @@ -13275,7 +13275,7 @@ kinetics = Arrhenius(A=(0.029,'cm^3/(mol*s)'), n=4.34, Ea=(79.9144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H/CbCs """, @@ -13288,7 +13288,7 @@ kinetics = Arrhenius(A=(0.00173,'cm^3/(mol*s)'), n=4.34, Ea=(78.5755,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/CbCs2 """, @@ -13301,7 +13301,7 @@ kinetics = Arrhenius(A=(0.01664,'cm^3/(mol*s)'), n=4.34, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;Cd_rad/NonDeC """, @@ -13314,7 +13314,7 @@ kinetics = Arrhenius(A=(0.01114,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;Cd_rad/Cd """, @@ -13327,7 +13327,7 @@ kinetics = Arrhenius(A=(0.0686,'cm^3/(mol*s)'), n=4.34, Ea=(74.4752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;Cd_Cdd_rad/H """, @@ -13340,7 +13340,7 @@ kinetics = Arrhenius(A=(0.00262,'cm^3/(mol*s)'), n=4.34, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;Cd_rad/Ct """, @@ -13353,7 +13353,7 @@ kinetics = Arrhenius(A=(0.00896,'cm^3/(mol*s)'), n=4.34, Ea=(69.0778,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H2/S """, @@ -13366,7 +13366,7 @@ kinetics = Arrhenius(A=(0.0306,'cm^3/(mol*s)'), n=4.34, Ea=(57.1953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H/CsS """, @@ -13379,7 +13379,7 @@ kinetics = Arrhenius(A=(0.0216,'cm^3/(mol*s)'), n=4.34, Ea=(53.1368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/Cs2S """, @@ -13392,7 +13392,7 @@ kinetics = Arrhenius(A=(0.0732,'cm^3/(mol*s)'), n=4.34, Ea=(99.9976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H2/CS """, @@ -13405,7 +13405,7 @@ kinetics = Arrhenius(A=(0.1388,'cm^3/(mol*s)'), n=4.34, Ea=(112.131,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H/CSCs """, @@ -13418,7 +13418,7 @@ kinetics = Arrhenius(A=(0.078,'cm^3/(mol*s)'), n=4.34, Ea=(122.173,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/CSCs2 """, @@ -13431,7 +13431,7 @@ kinetics = Arrhenius(A=(0.0576,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;Cd_rad/NonDeS """, @@ -13444,7 +13444,7 @@ kinetics = Arrhenius(A=(0.0964,'cm^3/(mol*s)'), n=4.34, Ea=(76.9856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;Cd_rad/CS """, @@ -13457,7 +13457,7 @@ kinetics = Arrhenius(A=(0.1448,'cm^3/(mol*s)'), n=4.34, Ea=(103.554,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H/CdS """, @@ -13470,7 +13470,7 @@ kinetics = Arrhenius(A=(0.0226,'cm^3/(mol*s)'), n=4.34, Ea=(100.416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/CdCsS """, @@ -13483,7 +13483,7 @@ kinetics = Arrhenius(A=(1.138,'cm^3/(mol*s)'), n=4.34, Ea=(151.544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H/CSS """, @@ -13496,7 +13496,7 @@ kinetics = Arrhenius(A=(0.368,'cm^3/(mol*s)'), n=4.34, Ea=(150.289,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/CSCsS """, @@ -13509,7 +13509,7 @@ kinetics = Arrhenius(A=(0.0734,'cm^3/(mol*s)'), n=4.34, Ea=(92.4664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H/CtS """, @@ -13522,7 +13522,7 @@ kinetics = Arrhenius(A=(0.0352,'cm^3/(mol*s)'), n=4.34, Ea=(95.8136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/CtCsS """, @@ -13535,7 +13535,7 @@ kinetics = Arrhenius(A=(0.0346,'cm^3/(mol*s)'), n=4.34, Ea=(91.0438,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/H/CbS """, @@ -13548,7 +13548,7 @@ kinetics = Arrhenius(A=(0.01526,'cm^3/(mol*s)'), n=4.34, Ea=(87.4456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;C_rad/CbCsS """, @@ -13561,7 +13561,7 @@ kinetics = Arrhenius(A=(0.0832,'cm^3/(mol*s)'), n=4.34, Ea=(61.0864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;CS_pri_rad """, @@ -13574,7 +13574,7 @@ kinetics = Arrhenius(A=(0.0646,'cm^3/(mol*s)'), n=4.34, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;CS_rad/Cs """, @@ -13587,7 +13587,7 @@ kinetics = Arrhenius(A=(0.0992,'cm^3/(mol*s)'), n=4.34, Ea=(70.7096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;CS_rad/S """, @@ -13600,7 +13600,7 @@ kinetics = Arrhenius(A=(0.0348,'cm^3/(mol*s)'), n=4.34, Ea=(71.9648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;CS_rad/Cd """, @@ -13613,7 +13613,7 @@ kinetics = Arrhenius(A=(0.0974,'cm^3/(mol*s)'), n=4.34, Ea=(1.29704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: H2;CS_rad/Ct """, @@ -13626,7 +13626,7 @@ kinetics = Arrhenius(A=(0.876,'cm^3/(mol*s)'), n=4.34, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;H_rad """, @@ -13639,7 +13639,7 @@ kinetics = Arrhenius(A=(0.00616,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/Cs3 """, @@ -13652,7 +13652,7 @@ kinetics = Arrhenius(A=(0.112,'cm^3/(mol*s)'), n=4.34, Ea=(96.6504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H2/Cd """, @@ -13665,7 +13665,7 @@ kinetics = Arrhenius(A=(0.0424,'cm^3/(mol*s)'), n=4.34, Ea=(104.182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H/CdCs """, @@ -13678,7 +13678,7 @@ kinetics = Arrhenius(A=(0.00804,'cm^3/(mol*s)'), n=4.34, Ea=(105.855,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/CdCs2 """, @@ -13691,7 +13691,7 @@ kinetics = Arrhenius(A=(0.1692,'cm^3/(mol*s)'), n=4.34, Ea=(138.49,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H/CdCd """, @@ -13704,7 +13704,7 @@ kinetics = Arrhenius(A=(0.00924,'cm^3/(mol*s)'), n=4.34, Ea=(140.582,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/CdCdCs """, @@ -13717,7 +13717,7 @@ kinetics = Arrhenius(A=(0.02864,'cm^3/(mol*s)'), n=4.34, Ea=(80.7512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H2/Ct """, @@ -13730,7 +13730,7 @@ kinetics = Arrhenius(A=(0.01148,'cm^3/(mol*s)'), n=4.34, Ea=(87.4456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H/CtCs """, @@ -13743,7 +13743,7 @@ kinetics = Arrhenius(A=(0.00528,'cm^3/(mol*s)'), n=4.34, Ea=(90.7928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/CtCs2 """, @@ -13756,7 +13756,7 @@ kinetics = Arrhenius(A=(0.0512,'cm^3/(mol*s)'), n=4.34, Ea=(114.642,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H/CtCt """, @@ -13769,7 +13769,7 @@ kinetics = Arrhenius(A=(0.002524,'cm^3/(mol*s)'), n=4.34, Ea=(118.826,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/CtCtCs """, @@ -13782,7 +13782,7 @@ kinetics = Arrhenius(A=(0.052,'cm^3/(mol*s)'), n=4.34, Ea=(87.864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H2/Cb """, @@ -13795,7 +13795,7 @@ kinetics = Arrhenius(A=(0.02676,'cm^3/(mol*s)'), n=4.34, Ea=(91.2112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H/CbCs """, @@ -13808,7 +13808,7 @@ kinetics = Arrhenius(A=(0.0016,'cm^3/(mol*s)'), n=4.34, Ea=(89.5376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/CbCs2 """, @@ -13821,7 +13821,7 @@ kinetics = Arrhenius(A=(0.02236,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;Cd_pri_rad """, @@ -13834,7 +13834,7 @@ kinetics = Arrhenius(A=(0.0154,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;Cd_rad/NonDeC """, @@ -13847,7 +13847,7 @@ kinetics = Arrhenius(A=(0.01032,'cm^3/(mol*s)'), n=4.34, Ea=(56.0656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;Cd_rad/Cd """, @@ -13860,7 +13860,7 @@ kinetics = Arrhenius(A=(0.0636,'cm^3/(mol*s)'), n=4.34, Ea=(85.772,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;Cd_Cdd_rad/H """, @@ -13873,7 +13873,7 @@ kinetics = Arrhenius(A=(0.00828,'cm^3/(mol*s)'), n=4.34, Ea=(65.2704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H2/S """, @@ -13886,7 +13886,7 @@ kinetics = Arrhenius(A=(0.00242,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;Cd_rad/Ct """, @@ -13899,7 +13899,7 @@ kinetics = Arrhenius(A=(0.02832,'cm^3/(mol*s)'), n=4.34, Ea=(65.2704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H/CsS """, @@ -13912,7 +13912,7 @@ kinetics = Arrhenius(A=(0.02004,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/Cs2S """, @@ -13925,7 +13925,7 @@ kinetics = Arrhenius(A=(0.0676,'cm^3/(mol*s)'), n=4.34, Ea=(111.294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H2/CS """, @@ -13938,7 +13938,7 @@ kinetics = Arrhenius(A=(0.1284,'cm^3/(mol*s)'), n=4.34, Ea=(123.428,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H/CSCs """, @@ -13951,7 +13951,7 @@ kinetics = Arrhenius(A=(0.0724,'cm^3/(mol*s)'), n=4.34, Ea=(133.47,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/CSCs2 """, @@ -13964,7 +13964,7 @@ kinetics = Arrhenius(A=(0.0532,'cm^3/(mol*s)'), n=4.34, Ea=(32.6352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;Cd_rad/NonDeS """, @@ -13977,7 +13977,7 @@ kinetics = Arrhenius(A=(0.0892,'cm^3/(mol*s)'), n=4.34, Ea=(87.864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;Cd_rad/CS """, @@ -13990,7 +13990,7 @@ kinetics = Arrhenius(A=(0.134,'cm^3/(mol*s)'), n=4.34, Ea=(111.713,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H/CdS """, @@ -14003,7 +14003,7 @@ kinetics = Arrhenius(A=(0.021,'cm^3/(mol*s)'), n=4.34, Ea=(111.713,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/CdCsS """, @@ -14016,7 +14016,7 @@ kinetics = Arrhenius(A=(1.052,'cm^3/(mol*s)'), n=4.34, Ea=(151.461,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H/CSS """, @@ -14029,7 +14029,7 @@ kinetics = Arrhenius(A=(0.3412,'cm^3/(mol*s)'), n=4.34, Ea=(157.318,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/CSCsS """, @@ -14042,7 +14042,7 @@ kinetics = Arrhenius(A=(0.068,'cm^3/(mol*s)'), n=4.34, Ea=(103.345,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H/CtS """, @@ -14055,7 +14055,7 @@ kinetics = Arrhenius(A=(0.0326,'cm^3/(mol*s)'), n=4.34, Ea=(106.692,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/CtCsS """, @@ -14068,7 +14068,7 @@ kinetics = Arrhenius(A=(0.03212,'cm^3/(mol*s)'), n=4.34, Ea=(102.09,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/H/CbS """, @@ -14081,7 +14081,7 @@ kinetics = Arrhenius(A=(0.01412,'cm^3/(mol*s)'), n=4.34, Ea=(98.324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;C_rad/CbCsS """, @@ -14094,7 +14094,7 @@ kinetics = Arrhenius(A=(0.0768,'cm^3/(mol*s)'), n=4.34, Ea=(71.9648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;CS_pri_rad """, @@ -14107,7 +14107,7 @@ kinetics = Arrhenius(A=(0.06,'cm^3/(mol*s)'), n=4.34, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;CS_rad/Cs """, @@ -14120,7 +14120,7 @@ kinetics = Arrhenius(A=(0.0916,'cm^3/(mol*s)'), n=4.34, Ea=(82.0064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;CS_rad/S """, @@ -14133,7 +14133,7 @@ kinetics = Arrhenius(A=(0.03224,'cm^3/(mol*s)'), n=4.34, Ea=(82.8432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;CS_rad/Cd """, @@ -14146,7 +14146,7 @@ kinetics = Arrhenius(A=(0.09,'cm^3/(mol*s)'), n=4.34, Ea=(98.324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C_methane;CS_rad/Ct """, @@ -14159,7 +14159,7 @@ kinetics = Arrhenius(A=(0.00636,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/NonDeC """, @@ -14172,7 +14172,7 @@ kinetics = Arrhenius(A=(0.00636,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/Cs3 """, @@ -14185,7 +14185,7 @@ kinetics = Arrhenius(A=(0.1752,'cm^3/(mol*s)'), n=4.34, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/Cd """, @@ -14198,7 +14198,7 @@ kinetics = Arrhenius(A=(0.054,'cm^3/(mol*s)'), n=4.34, Ea=(89.1192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CdCs """, @@ -14211,7 +14211,7 @@ kinetics = Arrhenius(A=(0.0084,'cm^3/(mol*s)'), n=4.34, Ea=(90.3744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/CdCs2 """, @@ -14224,7 +14224,7 @@ kinetics = Arrhenius(A=(0.2166,'cm^3/(mol*s)'), n=4.34, Ea=(119.662,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CdCd """, @@ -14237,7 +14237,7 @@ kinetics = Arrhenius(A=(0.00966,'cm^3/(mol*s)'), n=4.34, Ea=(120.918,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/CdCdCs """, @@ -14250,7 +14250,7 @@ kinetics = Arrhenius(A=(0.04464,'cm^3/(mol*s)'), n=4.34, Ea=(66.5256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/Ct """, @@ -14263,7 +14263,7 @@ kinetics = Arrhenius(A=(0.01464,'cm^3/(mol*s)'), n=4.34, Ea=(72.3832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CtCs """, @@ -14276,7 +14276,7 @@ kinetics = Arrhenius(A=(0.00549,'cm^3/(mol*s)'), n=4.34, Ea=(75.312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/CtCs2 """, @@ -14289,7 +14289,7 @@ kinetics = Arrhenius(A=(0.066,'cm^3/(mol*s)'), n=4.34, Ea=(95.8136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CtCt """, @@ -14302,7 +14302,7 @@ kinetics = Arrhenius(A=(0.00264,'cm^3/(mol*s)'), n=4.34, Ea=(99.5792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/CtCtCs """, @@ -14315,7 +14315,7 @@ kinetics = Arrhenius(A=(0.081,'cm^3/(mol*s)'), n=4.34, Ea=(73.6384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/Cb """, @@ -14328,7 +14328,7 @@ kinetics = Arrhenius(A=(0.03408,'cm^3/(mol*s)'), n=4.34, Ea=(76.1488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CbCs """, @@ -14341,7 +14341,7 @@ kinetics = Arrhenius(A=(0.001668,'cm^3/(mol*s)'), n=4.34, Ea=(74.0568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/CbCs2 """, @@ -14354,7 +14354,7 @@ kinetics = Arrhenius(A=(0.04248,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;Cd_pri_rad """, @@ -14367,7 +14367,7 @@ kinetics = Arrhenius(A=(0.02388,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/NonDeC """, @@ -14380,7 +14380,7 @@ kinetics = Arrhenius(A=(0.01962,'cm^3/(mol*s)'), n=4.34, Ea=(46.024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/Cd """, @@ -14393,7 +14393,7 @@ kinetics = Arrhenius(A=(0.004602,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/Ct """, @@ -14406,7 +14406,7 @@ kinetics = Arrhenius(A=(0.01518,'cm^3/(mol*s)'), n=4.34, Ea=(52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/S """, @@ -14419,7 +14419,7 @@ kinetics = Arrhenius(A=(0.099,'cm^3/(mol*s)'), n=4.34, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;Cd_Cdd_rad/H """, @@ -14432,7 +14432,7 @@ kinetics = Arrhenius(A=(0.04236,'cm^3/(mol*s)'), n=4.34, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CsS """, @@ -14445,7 +14445,7 @@ kinetics = Arrhenius(A=(0.02448,'cm^3/(mol*s)'), n=4.34, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/Cs2S """, @@ -14458,7 +14458,7 @@ kinetics = Arrhenius(A=(0.0882,'cm^3/(mol*s)'), n=4.34, Ea=(94.5584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/CS """, @@ -14471,7 +14471,7 @@ kinetics = Arrhenius(A=(0.1362,'cm^3/(mol*s)'), n=4.34, Ea=(106.274,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CSCs """, @@ -14484,7 +14484,7 @@ kinetics = Arrhenius(A=(0.0624,'cm^3/(mol*s)'), n=4.34, Ea=(115.478,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/CSCs2 """, @@ -14497,7 +14497,7 @@ kinetics = Arrhenius(A=(0.069,'cm^3/(mol*s)'), n=4.34, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/NonDeS """, @@ -14510,7 +14510,7 @@ kinetics = Arrhenius(A=(0.1698,'cm^3/(mol*s)'), n=4.34, Ea=(78.2408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/CS """, @@ -14523,7 +14523,7 @@ kinetics = Arrhenius(A=(0.2016,'cm^3/(mol*s)'), n=4.34, Ea=(94.5584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CdS """, @@ -14536,7 +14536,7 @@ kinetics = Arrhenius(A=(0.0258,'cm^3/(mol*s)'), n=4.34, Ea=(93.7216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/CdCsS """, @@ -14549,7 +14549,7 @@ kinetics = Arrhenius(A=(1.32,'cm^3/(mol*s)'), n=4.34, Ea=(131.796,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CSS """, @@ -14562,7 +14562,7 @@ kinetics = Arrhenius(A=(0.3492,'cm^3/(mol*s)'), n=4.34, Ea=(136.817,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/CSCsS """, @@ -14575,7 +14575,7 @@ kinetics = Arrhenius(A=(0.102,'cm^3/(mol*s)'), n=4.34, Ea=(86.1904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CtS """, @@ -14588,7 +14588,7 @@ kinetics = Arrhenius(A=(0.04002,'cm^3/(mol*s)'), n=4.34, Ea=(88.7008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/CtCsS """, @@ -14601,7 +14601,7 @@ kinetics = Arrhenius(A=(0.04824,'cm^3/(mol*s)'), n=4.34, Ea=(84.9352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CbS """, @@ -14614,7 +14614,7 @@ kinetics = Arrhenius(A=(0.01734,'cm^3/(mol*s)'), n=4.34, Ea=(80.3328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;C_rad/CbCsS """, @@ -14627,7 +14627,7 @@ kinetics = Arrhenius(A=(0.1464,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;CS_pri_rad """, @@ -14640,7 +14640,7 @@ kinetics = Arrhenius(A=(0.093,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;CS_rad/Cs """, @@ -14653,7 +14653,7 @@ kinetics = Arrhenius(A=(0.168,'cm^3/(mol*s)'), n=4.34, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;CS_rad/S """, @@ -14666,7 +14666,7 @@ kinetics = Arrhenius(A=(0.0612,'cm^3/(mol*s)'), n=4.34, Ea=(73.22,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;CS_rad/Cd """, @@ -14679,7 +14679,7 @@ kinetics = Arrhenius(A=(0.1716,'cm^3/(mol*s)'), n=4.34, Ea=(88.7008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cs;CS_rad/Ct """, @@ -14692,7 +14692,7 @@ kinetics = Arrhenius(A=(0.678,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;H_rad """, @@ -14705,7 +14705,7 @@ kinetics = Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(27.6562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_methyl """, @@ -14718,7 +14718,7 @@ kinetics = Arrhenius(A=(0.00184,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/Cs """, @@ -14731,7 +14731,7 @@ kinetics = Arrhenius(A=(0.001416,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/Cs3 """, @@ -14744,7 +14744,7 @@ kinetics = Arrhenius(A=(0.0584,'cm^3/(mol*s)'), n=4.34, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/Cd """, @@ -14757,7 +14757,7 @@ kinetics = Arrhenius(A=(0.01476,'cm^3/(mol*s)'), n=4.34, Ea=(75.312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CdCs """, @@ -14770,7 +14770,7 @@ kinetics = Arrhenius(A=(0.00187,'cm^3/(mol*s)'), n=4.34, Ea=(75.7304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CdCs2 """, @@ -14783,7 +14783,7 @@ kinetics = Arrhenius(A=(0.0594,'cm^3/(mol*s)'), n=4.34, Ea=(102.508,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CdCd """, @@ -14796,7 +14796,7 @@ kinetics = Arrhenius(A=(0.00216,'cm^3/(mol*s)'), n=4.34, Ea=(102.926,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CdCdCs """, @@ -14809,7 +14809,7 @@ kinetics = Arrhenius(A=(0.01494,'cm^3/(mol*s)'), n=4.34, Ea=(59.9149,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/Ct """, @@ -14822,7 +14822,7 @@ kinetics = Arrhenius(A=(0.004,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CtCs """, @@ -14835,7 +14835,7 @@ kinetics = Arrhenius(A=(0.001226,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CtCs2 """, @@ -14848,7 +14848,7 @@ kinetics = Arrhenius(A=(0.01804,'cm^3/(mol*s)'), n=4.34, Ea=(78.2408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CtCt """, @@ -14861,7 +14861,7 @@ kinetics = Arrhenius(A=(0.000592,'cm^3/(mol*s)'), n=4.34, Ea=(81.1696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CtCtCs """, @@ -14874,7 +14874,7 @@ kinetics = Arrhenius(A=(0.0272,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/Cb """, @@ -14887,7 +14887,7 @@ kinetics = Arrhenius(A=(0.00932,'cm^3/(mol*s)'), n=4.34, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CbCs """, @@ -14900,7 +14900,7 @@ kinetics = Arrhenius(A=(0.000372,'cm^3/(mol*s)'), n=4.34, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CbCs2 """, @@ -14913,7 +14913,7 @@ kinetics = Arrhenius(A=(0.00796,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/NonDeC """, @@ -14926,7 +14926,7 @@ kinetics = Arrhenius(A=(0.008,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/Cd """, @@ -14939,7 +14939,7 @@ kinetics = Arrhenius(A=(0.022,'cm^3/(mol*s)'), n=4.34, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;Cb_rad """, @@ -14952,7 +14952,7 @@ kinetics = Arrhenius(A=(0.001878,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/Ct """, @@ -14965,7 +14965,7 @@ kinetics = Arrhenius(A=(0.00596,'cm^3/(mol*s)'), n=4.34, Ea=(41.0032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/S """, @@ -14978,7 +14978,7 @@ kinetics = Arrhenius(A=(0.01362,'cm^3/(mol*s)'), n=4.34, Ea=(39.748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CsS """, @@ -14991,7 +14991,7 @@ kinetics = Arrhenius(A=(0.0332,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;Cd_Cdd_rad/H """, @@ -15004,7 +15004,7 @@ kinetics = Arrhenius(A=(0.00642,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/Cs2S """, @@ -15017,7 +15017,7 @@ kinetics = Arrhenius(A=(0.0246,'cm^3/(mol*s)'), n=4.34, Ea=(79.496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/CS """, @@ -15030,7 +15030,7 @@ kinetics = Arrhenius(A=(0.031,'cm^3/(mol*s)'), n=4.34, Ea=(90.3744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CSCs """, @@ -15043,7 +15043,7 @@ kinetics = Arrhenius(A=(0.01164,'cm^3/(mol*s)'), n=4.34, Ea=(99.1608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CSCs2 """, @@ -15056,7 +15056,7 @@ kinetics = Arrhenius(A=(0.0193,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/NonDeS """, @@ -15069,7 +15069,7 @@ kinetics = Arrhenius(A=(0.0692,'cm^3/(mol*s)'), n=4.34, Ea=(69.8728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/CS """, @@ -15082,7 +15082,7 @@ kinetics = Arrhenius(A=(0.065,'cm^3/(mol*s)'), n=4.34, Ea=(78.6592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CdS """, @@ -15095,7 +15095,7 @@ kinetics = Arrhenius(A=(0.0068,'cm^3/(mol*s)'), n=4.34, Ea=(76.9856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CdCsS """, @@ -15108,7 +15108,7 @@ kinetics = Arrhenius(A=(0.354,'cm^3/(mol*s)'), n=4.34, Ea=(117.738,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CSS """, @@ -15121,7 +15121,7 @@ kinetics = Arrhenius(A=(0.0766,'cm^3/(mol*s)'), n=4.34, Ea=(117.989,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CSCsS """, @@ -15134,7 +15134,7 @@ kinetics = Arrhenius(A=(0.033,'cm^3/(mol*s)'), n=4.34, Ea=(70.2912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CtS """, @@ -15147,7 +15147,7 @@ kinetics = Arrhenius(A=(0.01056,'cm^3/(mol*s)'), n=4.34, Ea=(71.9648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CtCsS """, @@ -15160,7 +15160,7 @@ kinetics = Arrhenius(A=(0.01556,'cm^3/(mol*s)'), n=4.34, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CbS """, @@ -15173,7 +15173,7 @@ kinetics = Arrhenius(A=(0.00458,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CbCsS """, @@ -15186,7 +15186,7 @@ kinetics = Arrhenius(A=(0.0596,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;CS_pri_rad """, @@ -15199,7 +15199,7 @@ kinetics = Arrhenius(A=(0.031,'cm^3/(mol*s)'), n=4.34, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;CS_rad/Cs """, @@ -15212,7 +15212,7 @@ kinetics = Arrhenius(A=(0.066,'cm^3/(mol*s)'), n=4.34, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;CS_rad/S """, @@ -15225,7 +15225,7 @@ kinetics = Arrhenius(A=(0.025,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;CS_rad/Cd """, @@ -15238,7 +15238,7 @@ kinetics = Arrhenius(A=(0.07,'cm^3/(mol*s)'), n=4.34, Ea=(80.3328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/NonDeC;CS_rad/Ct """, @@ -15251,7 +15251,7 @@ kinetics = Arrhenius(A=(0.476,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;H_rad """, @@ -15264,7 +15264,7 @@ kinetics = Arrhenius(A=(0.0113,'cm^3/(mol*s)'), n=4.34, Ea=(32.175,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_methyl """, @@ -15277,7 +15277,7 @@ kinetics = Arrhenius(A=(0.00106,'cm^3/(mol*s)'), n=4.34, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/Cs """, @@ -15290,7 +15290,7 @@ kinetics = Arrhenius(A=(0.000811,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/NonDeC """, @@ -15303,7 +15303,7 @@ kinetics = Arrhenius(A=(0.0338,'cm^3/(mol*s)'), n=4.34, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/Cd """, @@ -15316,7 +15316,7 @@ kinetics = Arrhenius(A=(0.00695,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CdCs """, @@ -15329,7 +15329,7 @@ kinetics = Arrhenius(A=(0.000719,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/CdCs2 """, @@ -15342,7 +15342,7 @@ kinetics = Arrhenius(A=(0.0281,'cm^3/(mol*s)'), n=4.34, Ea=(95.7718,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CdCd """, @@ -15355,7 +15355,7 @@ kinetics = Arrhenius(A=(0.000837,'cm^3/(mol*s)'), n=4.34, Ea=(85.3536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/CdCdCs """, @@ -15368,7 +15368,7 @@ kinetics = Arrhenius(A=(0.00862,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/Ct """, @@ -15381,7 +15381,7 @@ kinetics = Arrhenius(A=(0.00189,'cm^3/(mol*s)'), n=4.34, Ea=(51.5887,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CtCs """, @@ -15394,7 +15394,7 @@ kinetics = Arrhenius(A=(0.000471,'cm^3/(mol*s)'), n=4.34, Ea=(49.4549,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/CtCs2 """, @@ -15407,7 +15407,7 @@ kinetics = Arrhenius(A=(0.00854,'cm^3/(mol*s)'), n=4.34, Ea=(61.5048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CtCt """, @@ -15420,7 +15420,7 @@ kinetics = Arrhenius(A=(0.000229,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/CtCtCs """, @@ -15433,7 +15433,7 @@ kinetics = Arrhenius(A=(0.0157,'cm^3/(mol*s)'), n=4.34, Ea=(58.6262,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/Cb """, @@ -15446,7 +15446,7 @@ kinetics = Arrhenius(A=(0.00439,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CbCs """, @@ -15459,7 +15459,7 @@ kinetics = Arrhenius(A=(0.000143,'cm^3/(mol*s)'), n=4.34, Ea=(49.2875,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/CbCs2 """, @@ -15472,7 +15472,7 @@ kinetics = Arrhenius(A=(0.00457,'cm^3/(mol*s)'), n=4.34, Ea=(-0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/NonDeC """, @@ -15485,7 +15485,7 @@ kinetics = Arrhenius(A=(0.00562,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/Cd """, @@ -15498,7 +15498,7 @@ kinetics = Arrhenius(A=(0.0155,'cm^3/(mol*s)'), n=4.34, Ea=(-13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;Cb_rad """, @@ -15511,7 +15511,7 @@ kinetics = Arrhenius(A=(0.00132,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/Ct """, @@ -15524,7 +15524,7 @@ kinetics = Arrhenius(A=(0.00404,'cm^3/(mol*s)'), n=4.34, Ea=(39.7898,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/S """, @@ -15537,7 +15537,7 @@ kinetics = Arrhenius(A=(0.00753,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CsS """, @@ -15550,7 +15550,7 @@ kinetics = Arrhenius(A=(0.0029,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/Cs2S """, @@ -15563,7 +15563,7 @@ kinetics = Arrhenius(A=(0.0191,'cm^3/(mol*s)'), n=4.34, Ea=(46.024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;Cd_Cdd_rad/H """, @@ -15576,7 +15576,7 @@ kinetics = Arrhenius(A=(0.0118,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/CS """, @@ -15589,7 +15589,7 @@ kinetics = Arrhenius(A=(0.0122,'cm^3/(mol*s)'), n=4.34, Ea=(74.8936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CSCs """, @@ -15602,7 +15602,7 @@ kinetics = Arrhenius(A=(0.00373,'cm^3/(mol*s)'), n=4.34, Ea=(82.8432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/CSCs2 """, @@ -15615,7 +15615,7 @@ kinetics = Arrhenius(A=(0.00927,'cm^3/(mol*s)'), n=4.34, Ea=(-13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/NonDeS """, @@ -15628,7 +15628,7 @@ kinetics = Arrhenius(A=(0.0487,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/CS """, @@ -15641,7 +15641,7 @@ kinetics = Arrhenius(A=(0.0361,'cm^3/(mol*s)'), n=4.34, Ea=(74.266,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CdS """, @@ -15654,7 +15654,7 @@ kinetics = Arrhenius(A=(0.00308,'cm^3/(mol*s)'), n=4.34, Ea=(69.7891,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/CdCsS """, @@ -15667,7 +15667,7 @@ kinetics = Arrhenius(A=(0.164,'cm^3/(mol*s)'), n=4.34, Ea=(122.256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CSS """, @@ -15680,7 +15680,7 @@ kinetics = Arrhenius(A=(0.029,'cm^3/(mol*s)'), n=4.34, Ea=(121.001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/CSCsS """, @@ -15693,7 +15693,7 @@ kinetics = Arrhenius(A=(0.0183,'cm^3/(mol*s)'), n=4.34, Ea=(57.781,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CtS """, @@ -15706,7 +15706,7 @@ kinetics = Arrhenius(A=(0.00479,'cm^3/(mol*s)'), n=4.34, Ea=(56.0656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/CtCsS """, @@ -15719,7 +15719,7 @@ kinetics = Arrhenius(A=(0.00865,'cm^3/(mol*s)'), n=4.34, Ea=(61.7558,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CbS """, @@ -15732,7 +15732,7 @@ kinetics = Arrhenius(A=(0.00207,'cm^3/(mol*s)'), n=4.34, Ea=(50.8774,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;C_rad/CbCsS """, @@ -15745,7 +15745,7 @@ kinetics = Arrhenius(A=(0.0419,'cm^3/(mol*s)'), n=4.34, Ea=(46.024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;CS_pri_rad """, @@ -15758,7 +15758,7 @@ kinetics = Arrhenius(A=(0.0178,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;CS_rad/Cs """, @@ -15771,7 +15771,7 @@ kinetics = Arrhenius(A=(0.0448,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;CS_rad/S """, @@ -15784,7 +15784,7 @@ kinetics = Arrhenius(A=(0.0176,'cm^3/(mol*s)'), n=4.34, Ea=(57.3208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;CS_rad/Cd """, @@ -15797,7 +15797,7 @@ kinetics = Arrhenius(A=(0.0492,'cm^3/(mol*s)'), n=4.34, Ea=(72.3832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs3;CS_rad/Ct """, @@ -15810,7 +15810,7 @@ kinetics = Arrhenius(A=(0.2607,'cm^3/(mol*s)'), n=4.34, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;H_rad """, @@ -15823,7 +15823,7 @@ kinetics = Arrhenius(A=(0.00618,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_methyl """, @@ -15836,7 +15836,7 @@ kinetics = Arrhenius(A=(0.00087,'cm^3/(mol*s)'), n=4.34, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/Cs """, @@ -15849,7 +15849,7 @@ kinetics = Arrhenius(A=(0.001008,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC """, @@ -15862,7 +15862,7 @@ kinetics = Arrhenius(A=(0.001014,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/Cs3 """, @@ -15875,7 +15875,7 @@ kinetics = Arrhenius(A=(0.002691,'cm^3/(mol*s)'), n=4.34, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CdCs """, @@ -15888,7 +15888,7 @@ kinetics = Arrhenius(A=(0.00042,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/CdCs2 """, @@ -15901,7 +15901,7 @@ kinetics = Arrhenius(A=(0.00339,'cm^3/(mol*s)'), n=4.34, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CdCd """, @@ -15914,7 +15914,7 @@ kinetics = Arrhenius(A=(0.0001521,'cm^3/(mol*s)'), n=4.34, Ea=(79.9144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/CdCdCs """, @@ -15927,7 +15927,7 @@ kinetics = Arrhenius(A=(0.002217,'cm^3/(mol*s)'), n=4.34, Ea=(41.0032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/Ct """, @@ -15940,7 +15940,7 @@ kinetics = Arrhenius(A=(0.000729,'cm^3/(mol*s)'), n=4.34, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CtCs """, @@ -15953,7 +15953,7 @@ kinetics = Arrhenius(A=(0.0002748,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/CtCs2 """, @@ -15966,7 +15966,7 @@ kinetics = Arrhenius(A=(0.001032,'cm^3/(mol*s)'), n=4.34, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CtCt """, @@ -15979,7 +15979,7 @@ kinetics = Arrhenius(A=(4.17e-05,'cm^3/(mol*s)'), n=4.34, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/CtCtCs """, @@ -15992,7 +15992,7 @@ kinetics = Arrhenius(A=(0.00402,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/Cb """, @@ -16005,7 +16005,7 @@ kinetics = Arrhenius(A=(0.001698,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CbCs """, @@ -16018,7 +16018,7 @@ kinetics = Arrhenius(A=(8.34e-05,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/CbCs2 """, @@ -16031,7 +16031,7 @@ kinetics = Arrhenius(A=(0.00666,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;Cd_pri_rad """, @@ -16044,7 +16044,7 @@ kinetics = Arrhenius(A=(0.00378,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/NonDeC """, @@ -16057,7 +16057,7 @@ kinetics = Arrhenius(A=(0.00309,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/Cd """, @@ -16070,7 +16070,7 @@ kinetics = Arrhenius(A=(0.00849,'cm^3/(mol*s)'), n=4.34, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;Cb_rad """, @@ -16083,7 +16083,7 @@ kinetics = Arrhenius(A=(0.000723,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/Ct """, @@ -16096,7 +16096,7 @@ kinetics = Arrhenius(A=(0.001956,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/S """, @@ -16109,7 +16109,7 @@ kinetics = Arrhenius(A=(0.00549,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CsS """, @@ -16122,7 +16122,7 @@ kinetics = Arrhenius(A=(0.00318,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/Cs2S """, @@ -16135,7 +16135,7 @@ kinetics = Arrhenius(A=(0.00312,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/CS """, @@ -16148,7 +16148,7 @@ kinetics = Arrhenius(A=(0.00492,'cm^3/(mol*s)'), n=4.34, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;Cd_Cdd_rad/H """, @@ -16161,7 +16161,7 @@ kinetics = Arrhenius(A=(0.00486,'cm^3/(mol*s)'), n=4.34, Ea=(68.6176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CSCs """, @@ -16174,7 +16174,7 @@ kinetics = Arrhenius(A=(0.002241,'cm^3/(mol*s)'), n=4.34, Ea=(74.0568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/CSCs2 """, @@ -16187,7 +16187,7 @@ kinetics = Arrhenius(A=(0.002454,'cm^3/(mol*s)'), n=4.34, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/NonDeS """, @@ -16200,7 +16200,7 @@ kinetics = Arrhenius(A=(0.02664,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/CS """, @@ -16213,7 +16213,7 @@ kinetics = Arrhenius(A=(0.00819,'cm^3/(mol*s)'), n=4.34, Ea=(60.2496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CdS """, @@ -16226,7 +16226,7 @@ kinetics = Arrhenius(A=(0.001053,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/CdCsS """, @@ -16239,7 +16239,7 @@ kinetics = Arrhenius(A=(0.0384,'cm^3/(mol*s)'), n=4.34, Ea=(89.5376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CSS """, @@ -16252,7 +16252,7 @@ kinetics = Arrhenius(A=(0.0102,'cm^3/(mol*s)'), n=4.34, Ea=(90.3744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/CSCsS """, @@ -16265,7 +16265,7 @@ kinetics = Arrhenius(A=(0.00417,'cm^3/(mol*s)'), n=4.34, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CtS """, @@ -16278,7 +16278,7 @@ kinetics = Arrhenius(A=(0.001638,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/CtCsS """, @@ -16291,7 +16291,7 @@ kinetics = Arrhenius(A=(0.001965,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CbS """, @@ -16304,7 +16304,7 @@ kinetics = Arrhenius(A=(0.000708,'cm^3/(mol*s)'), n=4.34, Ea=(42.2584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;C_rad/CbCsS """, @@ -16317,7 +16317,7 @@ kinetics = Arrhenius(A=(0.02295,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;CS_pri_rad """, @@ -16330,7 +16330,7 @@ kinetics = Arrhenius(A=(0.01464,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;CS_rad/Cs """, @@ -16343,7 +16343,7 @@ kinetics = Arrhenius(A=(0.02166,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;CS_rad/S """, @@ -16356,7 +16356,7 @@ kinetics = Arrhenius(A=(0.00963,'cm^3/(mol*s)'), n=4.34, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;CS_rad/Cd """, @@ -16369,7 +16369,7 @@ kinetics = Arrhenius(A=(0.02691,'cm^3/(mol*s)'), n=4.34, Ea=(74.8936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cd;CS_rad/Ct """, @@ -16382,7 +16382,7 @@ kinetics = Arrhenius(A=(0.001806,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/Cs """, @@ -16395,7 +16395,7 @@ kinetics = Arrhenius(A=(0.001706,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/NonDeC """, @@ -16408,7 +16408,7 @@ kinetics = Arrhenius(A=(0.001402,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/Cs3 """, @@ -16421,7 +16421,7 @@ kinetics = Arrhenius(A=(0.01808,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/Cd """, @@ -16434,7 +16434,7 @@ kinetics = Arrhenius(A=(0.000582,'cm^3/(mol*s)'), n=4.34, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CdCs2 """, @@ -16447,7 +16447,7 @@ kinetics = Arrhenius(A=(0.0058,'cm^3/(mol*s)'), n=4.34, Ea=(67.7808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CdCd """, @@ -16460,7 +16460,7 @@ kinetics = Arrhenius(A=(0.000212,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CdCdCs """, @@ -16473,7 +16473,7 @@ kinetics = Arrhenius(A=(0.00462,'cm^3/(mol*s)'), n=4.34, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/Ct """, @@ -16486,7 +16486,7 @@ kinetics = Arrhenius(A=(0.001242,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CtCs """, @@ -16499,7 +16499,7 @@ kinetics = Arrhenius(A=(0.000382,'cm^3/(mol*s)'), n=4.34, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CtCs2 """, @@ -16512,7 +16512,7 @@ kinetics = Arrhenius(A=(0.001762,'cm^3/(mol*s)'), n=4.34, Ea=(43.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CtCt """, @@ -16525,7 +16525,7 @@ kinetics = Arrhenius(A=(5.8e-05,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CtCtCs """, @@ -16538,7 +16538,7 @@ kinetics = Arrhenius(A=(0.00838,'cm^3/(mol*s)'), n=4.34, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/Cb """, @@ -16551,7 +16551,7 @@ kinetics = Arrhenius(A=(0.00288,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CbCs """, @@ -16564,7 +16564,7 @@ kinetics = Arrhenius(A=(0.000116,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CbCs2 """, @@ -16577,7 +16577,7 @@ kinetics = Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;Cd_pri_rad """, @@ -16590,7 +16590,7 @@ kinetics = Arrhenius(A=(0.00782,'cm^3/(mol*s)'), n=4.34, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/NonDeC """, @@ -16603,7 +16603,7 @@ kinetics = Arrhenius(A=(0.00782,'cm^3/(mol*s)'), n=4.34, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/Cd """, @@ -16616,7 +16616,7 @@ kinetics = Arrhenius(A=(0.0216,'cm^3/(mol*s)'), n=4.34, Ea=(-16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;Cb_rad """, @@ -16629,7 +16629,7 @@ kinetics = Arrhenius(A=(0.001834,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/Ct """, @@ -16642,7 +16642,7 @@ kinetics = Arrhenius(A=(0.00478,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/S """, @@ -16655,7 +16655,7 @@ kinetics = Arrhenius(A=(0.01096,'cm^3/(mol*s)'), n=4.34, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CsS """, @@ -16668,7 +16668,7 @@ kinetics = Arrhenius(A=(0.0052,'cm^3/(mol*s)'), n=4.34, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/Cs2S """, @@ -16681,7 +16681,7 @@ kinetics = Arrhenius(A=(0.00542,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/CS """, @@ -16694,7 +16694,7 @@ kinetics = Arrhenius(A=(0.00688,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CSCs """, @@ -16707,7 +16707,7 @@ kinetics = Arrhenius(A=(0.01024,'cm^3/(mol*s)'), n=4.34, Ea=(35.564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;Cd_Cdd_rad/H """, @@ -16720,7 +16720,7 @@ kinetics = Arrhenius(A=(0.0026,'cm^3/(mol*s)'), n=4.34, Ea=(60.2496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CSCs2 """, @@ -16733,7 +16733,7 @@ kinetics = Arrhenius(A=(0.00426,'cm^3/(mol*s)'), n=4.34, Ea=(-30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/NonDeS """, @@ -16746,7 +16746,7 @@ kinetics = Arrhenius(A=(0.0676,'cm^3/(mol*s)'), n=4.34, Ea=(58.9944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/CS """, @@ -16759,7 +16759,7 @@ kinetics = Arrhenius(A=(0.01646,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CdS """, @@ -16772,7 +16772,7 @@ kinetics = Arrhenius(A=(0.00173,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CdCsS """, @@ -16785,7 +16785,7 @@ kinetics = Arrhenius(A=(0.0642,'cm^3/(mol*s)'), n=4.34, Ea=(74.0568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CSS """, @@ -16798,7 +16798,7 @@ kinetics = Arrhenius(A=(0.01394,'cm^3/(mol*s)'), n=4.34, Ea=(74.4752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CSCsS """, @@ -16811,7 +16811,7 @@ kinetics = Arrhenius(A=(0.00836,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CtS """, @@ -16824,7 +16824,7 @@ kinetics = Arrhenius(A=(0.00268,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CtCsS """, @@ -16837,7 +16837,7 @@ kinetics = Arrhenius(A=(0.00394,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CbS """, @@ -16850,7 +16850,7 @@ kinetics = Arrhenius(A=(0.001164,'cm^3/(mol*s)'), n=4.34, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CbCsS """, @@ -16863,7 +16863,7 @@ kinetics = Arrhenius(A=(0.0584,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;CS_pri_rad """, @@ -16876,7 +16876,7 @@ kinetics = Arrhenius(A=(0.0304,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;CS_rad/Cs """, @@ -16889,7 +16889,7 @@ kinetics = Arrhenius(A=(0.053,'cm^3/(mol*s)'), n=4.34, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;CS_rad/S """, @@ -16902,7 +16902,7 @@ kinetics = Arrhenius(A=(0.0244,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;CS_rad/Cd """, @@ -16915,7 +16915,7 @@ kinetics = Arrhenius(A=(0.0684,'cm^3/(mol*s)'), n=4.34, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCs;CS_rad/Ct """, @@ -16928,7 +16928,7 @@ kinetics = Arrhenius(A=(0.248,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;H_rad """, @@ -16941,7 +16941,7 @@ kinetics = Arrhenius(A=(0.00587,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_methyl """, @@ -16954,7 +16954,7 @@ kinetics = Arrhenius(A=(0.000552,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/Cs """, @@ -16967,7 +16967,7 @@ kinetics = Arrhenius(A=(0.000426,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/NonDeC """, @@ -16980,7 +16980,7 @@ kinetics = Arrhenius(A=(0.000286,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/Cs3 """, @@ -16993,7 +16993,7 @@ kinetics = Arrhenius(A=(0.00556,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/Cd """, @@ -17006,7 +17006,7 @@ kinetics = Arrhenius(A=(0.00115,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CdCs """, @@ -17019,7 +17019,7 @@ kinetics = Arrhenius(A=(0.00146,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CdCd """, @@ -17032,7 +17032,7 @@ kinetics = Arrhenius(A=(4.37e-05,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CdCdCs """, @@ -17045,7 +17045,7 @@ kinetics = Arrhenius(A=(0.00142,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/Ct """, @@ -17058,7 +17058,7 @@ kinetics = Arrhenius(A=(0.000311,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CtCs """, @@ -17071,7 +17071,7 @@ kinetics = Arrhenius(A=(7.82e-05,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CtCs2 """, @@ -17084,7 +17084,7 @@ kinetics = Arrhenius(A=(0.000444,'cm^3/(mol*s)'), n=4.34, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CtCt """, @@ -17097,7 +17097,7 @@ kinetics = Arrhenius(A=(1.19e-05,'cm^3/(mol*s)'), n=4.34, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CtCtCs """, @@ -17110,7 +17110,7 @@ kinetics = Arrhenius(A=(0.00258,'cm^3/(mol*s)'), n=4.34, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/Cb """, @@ -17123,7 +17123,7 @@ kinetics = Arrhenius(A=(0.000724,'cm^3/(mol*s)'), n=4.34, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CbCs """, @@ -17136,7 +17136,7 @@ kinetics = Arrhenius(A=(2.37e-05,'cm^3/(mol*s)'), n=4.34, Ea=(18.4096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CbCs2 """, @@ -17149,7 +17149,7 @@ kinetics = Arrhenius(A=(0.00633,'cm^3/(mol*s)'), n=4.34, Ea=(-10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_pri_rad """, @@ -17162,7 +17162,7 @@ kinetics = Arrhenius(A=(0.00239,'cm^3/(mol*s)'), n=4.34, Ea=(-12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/NonDeC """, @@ -17175,7 +17175,7 @@ kinetics = Arrhenius(A=(0.00292,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/Cd """, @@ -17188,7 +17188,7 @@ kinetics = Arrhenius(A=(0.00806,'cm^3/(mol*s)'), n=4.34, Ea=(-21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;Cb_rad """, @@ -17201,7 +17201,7 @@ kinetics = Arrhenius(A=(0.00314,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_Cdd_rad/H """, @@ -17214,7 +17214,7 @@ kinetics = Arrhenius(A=(0.00173,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/S """, @@ -17227,7 +17227,7 @@ kinetics = Arrhenius(A=(0.00323,'cm^3/(mol*s)'), n=4.34, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CsS """, @@ -17240,7 +17240,7 @@ kinetics = Arrhenius(A=(0.00125,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/Cs2S """, @@ -17253,7 +17253,7 @@ kinetics = Arrhenius(A=(0.00139,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/CS """, @@ -17266,7 +17266,7 @@ kinetics = Arrhenius(A=(0.00144,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CSCs """, @@ -17279,7 +17279,7 @@ kinetics = Arrhenius(A=(0.000443,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CSCs2 """, @@ -17292,7 +17292,7 @@ kinetics = Arrhenius(A=(0.00109,'cm^3/(mol*s)'), n=4.34, Ea=(-41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/NonDeS """, @@ -17305,7 +17305,7 @@ kinetics = Arrhenius(A=(0.000686,'cm^3/(mol*s)'), n=4.34, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/Ct """, @@ -17318,7 +17318,7 @@ kinetics = Arrhenius(A=(0.0253,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/CS """, @@ -17331,7 +17331,7 @@ kinetics = Arrhenius(A=(0.00487,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CdS """, @@ -17344,7 +17344,7 @@ kinetics = Arrhenius(A=(0.000418,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CdCsS """, @@ -17357,7 +17357,7 @@ kinetics = Arrhenius(A=(0.0158,'cm^3/(mol*s)'), n=4.34, Ea=(69.2034,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CSS """, @@ -17370,7 +17370,7 @@ kinetics = Arrhenius(A=(0.00281,'cm^3/(mol*s)'), n=4.34, Ea=(67.9482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CSCsS """, @@ -17383,7 +17383,7 @@ kinetics = Arrhenius(A=(0.00247,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CtS """, @@ -17396,7 +17396,7 @@ kinetics = Arrhenius(A=(0.000649,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CtCsS """, @@ -17409,7 +17409,7 @@ kinetics = Arrhenius(A=(0.00117,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CbS """, @@ -17422,7 +17422,7 @@ kinetics = Arrhenius(A=(0.000281,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CbCsS """, @@ -17435,7 +17435,7 @@ kinetics = Arrhenius(A=(0.0218,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;CS_pri_rad """, @@ -17448,7 +17448,7 @@ kinetics = Arrhenius(A=(0.00929,'cm^3/(mol*s)'), n=4.34, Ea=(31.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;CS_rad/Cs """, @@ -17461,7 +17461,7 @@ kinetics = Arrhenius(A=(0.0191,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;CS_rad/S """, @@ -17474,7 +17474,7 @@ kinetics = Arrhenius(A=(0.00914,'cm^3/(mol*s)'), n=4.34, Ea=(49.3712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;CS_rad/Cd """, @@ -17487,7 +17487,7 @@ kinetics = Arrhenius(A=(0.0256,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cd;CS_rad/Ct """, @@ -17500,7 +17500,7 @@ kinetics = Arrhenius(A=(0.894,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;H_rad """, @@ -17513,7 +17513,7 @@ kinetics = Arrhenius(A=(0.0212,'cm^3/(mol*s)'), n=4.34, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_methyl """, @@ -17526,7 +17526,7 @@ kinetics = Arrhenius(A=(0.00244,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/Cs """, @@ -17539,7 +17539,7 @@ kinetics = Arrhenius(A=(0.00232,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC """, @@ -17552,7 +17552,7 @@ kinetics = Arrhenius(A=(0.001916,'cm^3/(mol*s)'), n=4.34, Ea=(-10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/Cs3 """, @@ -17565,7 +17565,7 @@ kinetics = Arrhenius(A=(0.00772,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/Cd """, @@ -17578,7 +17578,7 @@ kinetics = Arrhenius(A=(0.001962,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CdCs """, @@ -17591,7 +17591,7 @@ kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4.34, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CdCs2 """, @@ -17604,7 +17604,7 @@ kinetics = Arrhenius(A=(2.88e-05,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CdCdCs """, @@ -17617,7 +17617,7 @@ kinetics = Arrhenius(A=(0.001968,'cm^3/(mol*s)'), n=4.34, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/Ct """, @@ -17630,7 +17630,7 @@ kinetics = Arrhenius(A=(0.000532,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CtCs """, @@ -17643,7 +17643,7 @@ kinetics = Arrhenius(A=(0.0001644,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CtCs2 """, @@ -17656,7 +17656,7 @@ kinetics = Arrhenius(A=(0.000238,'cm^3/(mol*s)'), n=4.34, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CtCt """, @@ -17669,7 +17669,7 @@ kinetics = Arrhenius(A=(7.86e-06,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CtCtCs """, @@ -17682,7 +17682,7 @@ kinetics = Arrhenius(A=(0.00358,'cm^3/(mol*s)'), n=4.34, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/Cb """, @@ -17695,7 +17695,7 @@ kinetics = Arrhenius(A=(0.001238,'cm^3/(mol*s)'), n=4.34, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CbCs """, @@ -17708,7 +17708,7 @@ kinetics = Arrhenius(A=(4.98e-05,'cm^3/(mol*s)'), n=4.34, Ea=(2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CbCs2 """, @@ -17721,7 +17721,7 @@ kinetics = Arrhenius(A=(0.0228,'cm^3/(mol*s)'), n=4.34, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;Cd_pri_rad """, @@ -17734,7 +17734,7 @@ kinetics = Arrhenius(A=(0.0106,'cm^3/(mol*s)'), n=4.34, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/NonDeC """, @@ -17747,7 +17747,7 @@ kinetics = Arrhenius(A=(0.01054,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/Cd """, @@ -17760,7 +17760,7 @@ kinetics = Arrhenius(A=(0.029,'cm^3/(mol*s)'), n=4.34, Ea=(-23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;Cb_rad """, @@ -17773,7 +17773,7 @@ kinetics = Arrhenius(A=(0.00248,'cm^3/(mol*s)'), n=4.34, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/Ct """, @@ -17786,7 +17786,7 @@ kinetics = Arrhenius(A=(0.0053,'cm^3/(mol*s)'), n=4.34, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/S """, @@ -17799,7 +17799,7 @@ kinetics = Arrhenius(A=(0.01218,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CsS """, @@ -17812,7 +17812,7 @@ kinetics = Arrhenius(A=(0.0058,'cm^3/(mol*s)'), n=4.34, Ea=(-12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/Cs2S """, @@ -17825,7 +17825,7 @@ kinetics = Arrhenius(A=(0.00165,'cm^3/(mol*s)'), n=4.34, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/CS """, @@ -17838,7 +17838,7 @@ kinetics = Arrhenius(A=(0.0021,'cm^3/(mol*s)'), n=4.34, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CSCs """, @@ -17851,7 +17851,7 @@ kinetics = Arrhenius(A=(0.000798,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CSCs2 """, @@ -17864,7 +17864,7 @@ kinetics = Arrhenius(A=(0.001298,'cm^3/(mol*s)'), n=4.34, Ea=(-56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/NonDeS """, @@ -17877,7 +17877,7 @@ kinetics = Arrhenius(A=(0.00436,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;Cd_Cdd_rad/H """, @@ -17890,7 +17890,7 @@ kinetics = Arrhenius(A=(0.0912,'cm^3/(mol*s)'), n=4.34, Ea=(52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/CS """, @@ -17903,7 +17903,7 @@ kinetics = Arrhenius(A=(0.00576,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CdS """, @@ -17916,7 +17916,7 @@ kinetics = Arrhenius(A=(0.000608,'cm^3/(mol*s)'), n=4.34, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CdCsS """, @@ -17929,7 +17929,7 @@ kinetics = Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CSS """, @@ -17942,7 +17942,7 @@ kinetics = Arrhenius(A=(0.0035,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CSCsS """, @@ -17955,7 +17955,7 @@ kinetics = Arrhenius(A=(0.00292,'cm^3/(mol*s)'), n=4.34, Ea=(11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CtS """, @@ -17968,7 +17968,7 @@ kinetics = Arrhenius(A=(0.000944,'cm^3/(mol*s)'), n=4.34, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CtCsS """, @@ -17981,7 +17981,7 @@ kinetics = Arrhenius(A=(0.00138,'cm^3/(mol*s)'), n=4.34, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CbS """, @@ -17994,7 +17994,7 @@ kinetics = Arrhenius(A=(0.00041,'cm^3/(mol*s)'), n=4.34, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CbCsS """, @@ -18007,7 +18007,7 @@ kinetics = Arrhenius(A=(0.0786,'cm^3/(mol*s)'), n=4.34, Ea=(36.4008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;CS_pri_rad """, @@ -18020,7 +18020,7 @@ kinetics = Arrhenius(A=(0.0412,'cm^3/(mol*s)'), n=4.34, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;CS_rad/Cs """, @@ -18033,7 +18033,7 @@ kinetics = Arrhenius(A=(0.0586,'cm^3/(mol*s)'), n=4.34, Ea=(22.5936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;CS_rad/S """, @@ -18046,7 +18046,7 @@ kinetics = Arrhenius(A=(0.033,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;CS_rad/Cd """, @@ -18059,7 +18059,7 @@ kinetics = Arrhenius(A=(0.0922,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdCd;CS_rad/Ct """, @@ -18072,7 +18072,7 @@ kinetics = Arrhenius(A=(0.221,'cm^3/(mol*s)'), n=4.34, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;H_rad """, @@ -18085,7 +18085,7 @@ kinetics = Arrhenius(A=(0.00524,'cm^3/(mol*s)'), n=4.34, Ea=(35.5222,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_methyl """, @@ -18098,7 +18098,7 @@ kinetics = Arrhenius(A=(0.000495,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/Cs """, @@ -18111,7 +18111,7 @@ kinetics = Arrhenius(A=(0.000384,'cm^3/(mol*s)'), n=4.34, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/NonDeC """, @@ -18124,7 +18124,7 @@ kinetics = Arrhenius(A=(0.000259,'cm^3/(mol*s)'), n=4.34, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/Cs3 """, @@ -18137,7 +18137,7 @@ kinetics = Arrhenius(A=(0.001568,'cm^3/(mol*s)'), n=4.34, Ea=(72.8016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/Cd """, @@ -18150,7 +18150,7 @@ kinetics = Arrhenius(A=(0.000326,'cm^3/(mol*s)'), n=4.34, Ea=(60.919,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CdCs """, @@ -18163,7 +18163,7 @@ kinetics = Arrhenius(A=(3.4e-05,'cm^3/(mol*s)'), n=4.34, Ea=(56.4003,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/CdCs2 """, @@ -18176,7 +18176,7 @@ kinetics = Arrhenius(A=(0.00013,'cm^3/(mol*s)'), n=4.34, Ea=(99.119,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CdCd """, @@ -18189,7 +18189,7 @@ kinetics = Arrhenius(A=(0.0004,'cm^3/(mol*s)'), n=4.34, Ea=(67.7808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/Ct """, @@ -18202,7 +18202,7 @@ kinetics = Arrhenius(A=(8.83e-05,'cm^3/(mol*s)'), n=4.34, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CtCs """, @@ -18215,7 +18215,7 @@ kinetics = Arrhenius(A=(2.23e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/CtCs2 """, @@ -18228,7 +18228,7 @@ kinetics = Arrhenius(A=(3.96e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CtCt """, @@ -18241,7 +18241,7 @@ kinetics = Arrhenius(A=(1.07e-06,'cm^3/(mol*s)'), n=4.34, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/CtCtCs """, @@ -18254,7 +18254,7 @@ kinetics = Arrhenius(A=(0.000727,'cm^3/(mol*s)'), n=4.34, Ea=(61.9734,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/Cb """, @@ -18267,7 +18267,7 @@ kinetics = Arrhenius(A=(0.000205,'cm^3/(mol*s)'), n=4.34, Ea=(51.0281,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CbCs """, @@ -18280,7 +18280,7 @@ kinetics = Arrhenius(A=(6.76e-06,'cm^3/(mol*s)'), n=4.34, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/CbCs2 """, @@ -18293,7 +18293,7 @@ kinetics = Arrhenius(A=(0.00565,'cm^3/(mol*s)'), n=4.34, Ea=(-16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;Cd_pri_rad """, @@ -18306,7 +18306,7 @@ kinetics = Arrhenius(A=(0.00214,'cm^3/(mol*s)'), n=4.34, Ea=(-22.5936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/NonDeC """, @@ -18319,7 +18319,7 @@ kinetics = Arrhenius(A=(0.00261,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/Cd """, @@ -18332,7 +18332,7 @@ kinetics = Arrhenius(A=(0.00719,'cm^3/(mol*s)'), n=4.34, Ea=(-27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;Cb_rad """, @@ -18345,7 +18345,7 @@ kinetics = Arrhenius(A=(0.000613,'cm^3/(mol*s)'), n=4.34, Ea=(4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/Ct """, @@ -18358,7 +18358,7 @@ kinetics = Arrhenius(A=(0.00126,'cm^3/(mol*s)'), n=4.34, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/S """, @@ -18371,7 +18371,7 @@ kinetics = Arrhenius(A=(0.00238,'cm^3/(mol*s)'), n=4.34, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CsS """, @@ -18384,7 +18384,7 @@ kinetics = Arrhenius(A=(0.000924,'cm^3/(mol*s)'), n=4.34, Ea=(-22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/Cs2S """, @@ -18397,7 +18397,7 @@ kinetics = Arrhenius(A=(0.00028,'cm^3/(mol*s)'), n=4.34, Ea=(19.0372,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/CS """, @@ -18410,7 +18410,7 @@ kinetics = Arrhenius(A=(0.000291,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CSCs """, @@ -18423,7 +18423,7 @@ kinetics = Arrhenius(A=(9.01e-05,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/CSCs2 """, @@ -18436,7 +18436,7 @@ kinetics = Arrhenius(A=(0.00022,'cm^3/(mol*s)'), n=4.34, Ea=(-68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/NonDeS """, @@ -18449,7 +18449,7 @@ kinetics = Arrhenius(A=(0.0226,'cm^3/(mol*s)'), n=4.34, Ea=(47.6976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/CS """, @@ -18462,7 +18462,7 @@ kinetics = Arrhenius(A=(0.000887,'cm^3/(mol*s)'), n=4.34, Ea=(41.7563,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;Cd_Cdd_rad/H """, @@ -18475,7 +18475,7 @@ kinetics = Arrhenius(A=(0.00113,'cm^3/(mol*s)'), n=4.34, Ea=(77.6132,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CdS """, @@ -18488,7 +18488,7 @@ kinetics = Arrhenius(A=(9.72e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/CdCsS """, @@ -18501,7 +18501,7 @@ kinetics = Arrhenius(A=(0.00262,'cm^3/(mol*s)'), n=4.34, Ea=(125.604,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CSS """, @@ -18514,7 +18514,7 @@ kinetics = Arrhenius(A=(0.000467,'cm^3/(mol*s)'), n=4.34, Ea=(124.348,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/CSCsS """, @@ -18527,7 +18527,7 @@ kinetics = Arrhenius(A=(0.000573,'cm^3/(mol*s)'), n=4.34, Ea=(-0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CtS """, @@ -18540,7 +18540,7 @@ kinetics = Arrhenius(A=(0.000151,'cm^3/(mol*s)'), n=4.34, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/CtCsS """, @@ -18553,7 +18553,7 @@ kinetics = Arrhenius(A=(0.00027,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CbS """, @@ -18566,7 +18566,7 @@ kinetics = Arrhenius(A=(6.54e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;C_rad/CbCsS """, @@ -18579,7 +18579,7 @@ kinetics = Arrhenius(A=(0.0195,'cm^3/(mol*s)'), n=4.34, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;CS_pri_rad """, @@ -18592,7 +18592,7 @@ kinetics = Arrhenius(A=(0.00833,'cm^3/(mol*s)'), n=4.34, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;CS_rad/Cs """, @@ -18605,7 +18605,7 @@ kinetics = Arrhenius(A=(0.014,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;CS_rad/S """, @@ -18618,7 +18618,7 @@ kinetics = Arrhenius(A=(0.00816,'cm^3/(mol*s)'), n=4.34, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;CS_rad/Cd """, @@ -18631,7 +18631,7 @@ kinetics = Arrhenius(A=(0.0228,'cm^3/(mol*s)'), n=4.34, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CdCd;CS_rad/Ct """, @@ -18644,7 +18644,7 @@ kinetics = Arrhenius(A=(0.813,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;H_rad """, @@ -18657,7 +18657,7 @@ kinetics = Arrhenius(A=(0.01923,'cm^3/(mol*s)'), n=4.34, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_methyl """, @@ -18670,7 +18670,7 @@ kinetics = Arrhenius(A=(0.002709,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/Cs """, @@ -18683,7 +18683,7 @@ kinetics = Arrhenius(A=(0.00315,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/NonDeC """, @@ -18696,7 +18696,7 @@ kinetics = Arrhenius(A=(0.00315,'cm^3/(mol*s)'), n=4.34, Ea=(17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/Cs3 """, @@ -18709,7 +18709,7 @@ kinetics = Arrhenius(A=(0.02706,'cm^3/(mol*s)'), n=4.34, Ea=(58.9944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/Cd """, @@ -18722,7 +18722,7 @@ kinetics = Arrhenius(A=(0.00837,'cm^3/(mol*s)'), n=4.34, Ea=(61.9232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CdCs """, @@ -18735,7 +18735,7 @@ kinetics = Arrhenius(A=(0.001305,'cm^3/(mol*s)'), n=4.34, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/CdCs2 """, @@ -18748,7 +18748,7 @@ kinetics = Arrhenius(A=(0.01056,'cm^3/(mol*s)'), n=4.34, Ea=(84.5168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CdCd """, @@ -18761,7 +18761,7 @@ kinetics = Arrhenius(A=(0.000474,'cm^3/(mol*s)'), n=4.34, Ea=(82.0064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/CdCdCs """, @@ -18774,7 +18774,7 @@ kinetics = Arrhenius(A=(0.00564,'cm^3/(mol*s)'), n=4.34, Ea=(51.0448,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CtCs """, @@ -18787,7 +18787,7 @@ kinetics = Arrhenius(A=(0.002124,'cm^3/(mol*s)'), n=4.34, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/CtCs2 """, @@ -18800,7 +18800,7 @@ kinetics = Arrhenius(A=(0.01977,'cm^3/(mol*s)'), n=4.34, Ea=(72.3832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CtCt """, @@ -18813,7 +18813,7 @@ kinetics = Arrhenius(A=(0.000798,'cm^3/(mol*s)'), n=4.34, Ea=(72.3832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/CtCtCs """, @@ -18826,7 +18826,7 @@ kinetics = Arrhenius(A=(0.01254,'cm^3/(mol*s)'), n=4.34, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/Cb """, @@ -18839,7 +18839,7 @@ kinetics = Arrhenius(A=(0.00528,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CbCs """, @@ -18852,7 +18852,7 @@ kinetics = Arrhenius(A=(0.0002595,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/CbCs2 """, @@ -18865,7 +18865,7 @@ kinetics = Arrhenius(A=(0.02076,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;Cd_pri_rad """, @@ -18878,7 +18878,7 @@ kinetics = Arrhenius(A=(0.01173,'cm^3/(mol*s)'), n=4.34, Ea=(1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/NonDeC """, @@ -18891,7 +18891,7 @@ kinetics = Arrhenius(A=(0.00957,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/Cd """, @@ -18904,7 +18904,7 @@ kinetics = Arrhenius(A=(0.0264,'cm^3/(mol*s)'), n=4.34, Ea=(-8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;Cb_rad """, @@ -18917,7 +18917,7 @@ kinetics = Arrhenius(A=(0.00225,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/Ct """, @@ -18930,7 +18930,7 @@ kinetics = Arrhenius(A=(0.00609,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/S """, @@ -18943,7 +18943,7 @@ kinetics = Arrhenius(A=(0.01707,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CsS """, @@ -18956,7 +18956,7 @@ kinetics = Arrhenius(A=(0.0099,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/Cs2S """, @@ -18969,7 +18969,7 @@ kinetics = Arrhenius(A=(0.01335,'cm^3/(mol*s)'), n=4.34, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/CS """, @@ -18982,7 +18982,7 @@ kinetics = Arrhenius(A=(0.02076,'cm^3/(mol*s)'), n=4.34, Ea=(78.6592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CSCs """, @@ -18995,7 +18995,7 @@ kinetics = Arrhenius(A=(0.00957,'cm^3/(mol*s)'), n=4.34, Ea=(84.5168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/CSCs2 """, @@ -19008,7 +19008,7 @@ kinetics = Arrhenius(A=(0.0105,'cm^3/(mol*s)'), n=4.34, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/NonDeS """, @@ -19021,7 +19021,7 @@ kinetics = Arrhenius(A=(0.0828,'cm^3/(mol*s)'), n=4.34, Ea=(66.944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/CS """, @@ -19034,7 +19034,7 @@ kinetics = Arrhenius(A=(0.02553,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CdS """, @@ -19047,7 +19047,7 @@ kinetics = Arrhenius(A=(0.0153,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;Cd_Cdd_rad/H """, @@ -19060,7 +19060,7 @@ kinetics = Arrhenius(A=(0.00327,'cm^3/(mol*s)'), n=4.34, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/CdCsS """, @@ -19073,7 +19073,7 @@ kinetics = Arrhenius(A=(0.1641,'cm^3/(mol*s)'), n=4.34, Ea=(99.9976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CSS """, @@ -19086,7 +19086,7 @@ kinetics = Arrhenius(A=(0.0435,'cm^3/(mol*s)'), n=4.34, Ea=(100.834,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/CSCsS """, @@ -19099,7 +19099,7 @@ kinetics = Arrhenius(A=(0.0321,'cm^3/(mol*s)'), n=4.34, Ea=(60.2496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CtS """, @@ -19112,7 +19112,7 @@ kinetics = Arrhenius(A=(0.01266,'cm^3/(mol*s)'), n=4.34, Ea=(58.9944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/CtCsS """, @@ -19125,7 +19125,7 @@ kinetics = Arrhenius(A=(0.00612,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CbS """, @@ -19138,7 +19138,7 @@ kinetics = Arrhenius(A=(0.002208,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;C_rad/CbCsS """, @@ -19151,7 +19151,7 @@ kinetics = Arrhenius(A=(0.0714,'cm^3/(mol*s)'), n=4.34, Ea=(51.0448,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;CS_pri_rad """, @@ -19164,7 +19164,7 @@ kinetics = Arrhenius(A=(0.0456,'cm^3/(mol*s)'), n=4.34, Ea=(45.1872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;CS_rad/Cs """, @@ -19177,7 +19177,7 @@ kinetics = Arrhenius(A=(0.0675,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;CS_rad/S """, @@ -19190,7 +19190,7 @@ kinetics = Arrhenius(A=(0.02994,'cm^3/(mol*s)'), n=4.34, Ea=(61.9232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;CS_rad/Cd """, @@ -19203,7 +19203,7 @@ kinetics = Arrhenius(A=(0.0837,'cm^3/(mol*s)'), n=4.34, Ea=(76.9856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Ct;CS_rad/Ct """, @@ -19216,7 +19216,7 @@ kinetics = Arrhenius(A=(0.716,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;H_rad """, @@ -19229,7 +19229,7 @@ kinetics = Arrhenius(A=(0.01694,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_methyl """, @@ -19242,7 +19242,7 @@ kinetics = Arrhenius(A=(0.00195,'cm^3/(mol*s)'), n=4.34, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/Cs """, @@ -19255,7 +19255,7 @@ kinetics = Arrhenius(A=(0.001842,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/NonDeC """, @@ -19268,7 +19268,7 @@ kinetics = Arrhenius(A=(0.001514,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/Cs3 """, @@ -19281,7 +19281,7 @@ kinetics = Arrhenius(A=(0.01952,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/Cd """, @@ -19294,7 +19294,7 @@ kinetics = Arrhenius(A=(0.00494,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CdCs """, @@ -19307,7 +19307,7 @@ kinetics = Arrhenius(A=(0.000628,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CdCs2 """, @@ -19320,7 +19320,7 @@ kinetics = Arrhenius(A=(0.00626,'cm^3/(mol*s)'), n=4.34, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CdCd """, @@ -19333,7 +19333,7 @@ kinetics = Arrhenius(A=(0.00023,'cm^3/(mol*s)'), n=4.34, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CdCdCs """, @@ -19346,7 +19346,7 @@ kinetics = Arrhenius(A=(0.01238,'cm^3/(mol*s)'), n=4.34, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/Ct """, @@ -19359,7 +19359,7 @@ kinetics = Arrhenius(A=(0.001024,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CtCs2 """, @@ -19372,7 +19372,7 @@ kinetics = Arrhenius(A=(0.01172,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CtCt """, @@ -19385,7 +19385,7 @@ kinetics = Arrhenius(A=(0.000386,'cm^3/(mol*s)'), n=4.34, Ea=(56.0656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CtCtCs """, @@ -19398,7 +19398,7 @@ kinetics = Arrhenius(A=(0.00906,'cm^3/(mol*s)'), n=4.34, Ea=(39.3296,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/Cb """, @@ -19411,7 +19411,7 @@ kinetics = Arrhenius(A=(0.00312,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CbCs """, @@ -19424,7 +19424,7 @@ kinetics = Arrhenius(A=(0.0001252,'cm^3/(mol*s)'), n=4.34, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CbCs2 """, @@ -19437,7 +19437,7 @@ kinetics = Arrhenius(A=(0.01828,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;Cd_pri_rad """, @@ -19450,7 +19450,7 @@ kinetics = Arrhenius(A=(0.00844,'cm^3/(mol*s)'), n=4.34, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/NonDeC """, @@ -19463,7 +19463,7 @@ kinetics = Arrhenius(A=(0.00844,'cm^3/(mol*s)'), n=4.34, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/Cd """, @@ -19476,7 +19476,7 @@ kinetics = Arrhenius(A=(0.0232,'cm^3/(mol*s)'), n=4.34, Ea=(-15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;Cb_rad """, @@ -19489,7 +19489,7 @@ kinetics = Arrhenius(A=(0.00198,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/Ct """, @@ -19502,7 +19502,7 @@ kinetics = Arrhenius(A=(0.00516,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/S """, @@ -19515,7 +19515,7 @@ kinetics = Arrhenius(A=(0.01184,'cm^3/(mol*s)'), n=4.34, Ea=(17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CsS """, @@ -19528,7 +19528,7 @@ kinetics = Arrhenius(A=(0.0056,'cm^3/(mol*s)'), n=4.34, Ea=(11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/Cs2S """, @@ -19541,7 +19541,7 @@ kinetics = Arrhenius(A=(0.00804,'cm^3/(mol*s)'), n=4.34, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/CS """, @@ -19554,7 +19554,7 @@ kinetics = Arrhenius(A=(0.01022,'cm^3/(mol*s)'), n=4.34, Ea=(65.2704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CSCs """, @@ -19567,7 +19567,7 @@ kinetics = Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(69.8728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CSCs2 """, @@ -19580,7 +19580,7 @@ kinetics = Arrhenius(A=(0.00632,'cm^3/(mol*s)'), n=4.34, Ea=(-20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/NonDeS """, @@ -19593,7 +19593,7 @@ kinetics = Arrhenius(A=(0.073,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/CS """, @@ -19606,7 +19606,7 @@ kinetics = Arrhenius(A=(0.01778,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CdS """, @@ -19619,7 +19619,7 @@ kinetics = Arrhenius(A=(0.001868,'cm^3/(mol*s)'), n=4.34, Ea=(43.5136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CdCsS """, @@ -19632,7 +19632,7 @@ kinetics = Arrhenius(A=(0.01104,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;Cd_Cdd_rad/H """, @@ -19645,7 +19645,7 @@ kinetics = Arrhenius(A=(0.0952,'cm^3/(mol*s)'), n=4.34, Ea=(83.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CSS """, @@ -19658,7 +19658,7 @@ kinetics = Arrhenius(A=(0.0206,'cm^3/(mol*s)'), n=4.34, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CSCsS """, @@ -19671,7 +19671,7 @@ kinetics = Arrhenius(A=(0.0224,'cm^3/(mol*s)'), n=4.34, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CtS """, @@ -19684,7 +19684,7 @@ kinetics = Arrhenius(A=(0.0072,'cm^3/(mol*s)'), n=4.34, Ea=(44.3504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CtCsS """, @@ -19697,7 +19697,7 @@ kinetics = Arrhenius(A=(0.00426,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CbS """, @@ -19710,7 +19710,7 @@ kinetics = Arrhenius(A=(0.001256,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CbCsS """, @@ -19723,7 +19723,7 @@ kinetics = Arrhenius(A=(0.063,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;CS_pri_rad """, @@ -19736,7 +19736,7 @@ kinetics = Arrhenius(A=(0.0328,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;CS_rad/Cs """, @@ -19749,7 +19749,7 @@ kinetics = Arrhenius(A=(0.0572,'cm^3/(mol*s)'), n=4.34, Ea=(39.748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;CS_rad/S """, @@ -19762,7 +19762,7 @@ kinetics = Arrhenius(A=(0.0264,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;CS_rad/Cd """, @@ -19775,7 +19775,7 @@ kinetics = Arrhenius(A=(0.0738,'cm^3/(mol*s)'), n=4.34, Ea=(70.7096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCs;CS_rad/Ct """, @@ -19788,7 +19788,7 @@ kinetics = Arrhenius(A=(0.414,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;H_rad """, @@ -19801,7 +19801,7 @@ kinetics = Arrhenius(A=(0.0098,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_methyl """, @@ -19814,7 +19814,7 @@ kinetics = Arrhenius(A=(0.000921,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/Cs """, @@ -19827,7 +19827,7 @@ kinetics = Arrhenius(A=(0.000711,'cm^3/(mol*s)'), n=4.34, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/NonDeC """, @@ -19840,7 +19840,7 @@ kinetics = Arrhenius(A=(0.000477,'cm^3/(mol*s)'), n=4.34, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/Cs3 """, @@ -19853,7 +19853,7 @@ kinetics = Arrhenius(A=(0.00926,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/Cd """, @@ -19866,7 +19866,7 @@ kinetics = Arrhenius(A=(0.00192,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CdCs """, @@ -19879,7 +19879,7 @@ kinetics = Arrhenius(A=(0.000199,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CdCs2 """, @@ -19892,7 +19892,7 @@ kinetics = Arrhenius(A=(0.00244,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CdCd """, @@ -19905,7 +19905,7 @@ kinetics = Arrhenius(A=(7.3e-05,'cm^3/(mol*s)'), n=4.34, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CdCdCs """, @@ -19918,7 +19918,7 @@ kinetics = Arrhenius(A=(0.00587,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/Ct """, @@ -19931,7 +19931,7 @@ kinetics = Arrhenius(A=(0.00129,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CtCs """, @@ -19944,7 +19944,7 @@ kinetics = Arrhenius(A=(0.00456,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CtCt """, @@ -19957,7 +19957,7 @@ kinetics = Arrhenius(A=(0.000123,'cm^3/(mol*s)'), n=4.34, Ea=(40.1664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CtCtCs """, @@ -19970,7 +19970,7 @@ kinetics = Arrhenius(A=(0.0043,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/Cb """, @@ -19983,7 +19983,7 @@ kinetics = Arrhenius(A=(0.00121,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CbCs """, @@ -19996,7 +19996,7 @@ kinetics = Arrhenius(A=(3.96e-05,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CbCs2 """, @@ -20009,7 +20009,7 @@ kinetics = Arrhenius(A=(0.0106,'cm^3/(mol*s)'), n=4.34, Ea=(-9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_pri_rad """, @@ -20022,7 +20022,7 @@ kinetics = Arrhenius(A=(0.00399,'cm^3/(mol*s)'), n=4.34, Ea=(-12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/NonDeC """, @@ -20035,7 +20035,7 @@ kinetics = Arrhenius(A=(0.00488,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/Cd """, @@ -20048,7 +20048,7 @@ kinetics = Arrhenius(A=(0.0134,'cm^3/(mol*s)'), n=4.34, Ea=(-20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;Cb_rad """, @@ -20061,7 +20061,7 @@ kinetics = Arrhenius(A=(0.00115,'cm^3/(mol*s)'), n=4.34, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/Ct """, @@ -20074,7 +20074,7 @@ kinetics = Arrhenius(A=(0.00288,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/S """, @@ -20087,7 +20087,7 @@ kinetics = Arrhenius(A=(0.00539,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CsS """, @@ -20100,7 +20100,7 @@ kinetics = Arrhenius(A=(0.00209,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/Cs2S """, @@ -20113,7 +20113,7 @@ kinetics = Arrhenius(A=(0.00318,'cm^3/(mol*s)'), n=4.34, Ea=(45.1872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/CS """, @@ -20126,7 +20126,7 @@ kinetics = Arrhenius(A=(0.0033,'cm^3/(mol*s)'), n=4.34, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CSCs """, @@ -20139,7 +20139,7 @@ kinetics = Arrhenius(A=(0.00101,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CSCs2 """, @@ -20152,7 +20152,7 @@ kinetics = Arrhenius(A=(0.0025,'cm^3/(mol*s)'), n=4.34, Ea=(-33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/NonDeS """, @@ -20165,7 +20165,7 @@ kinetics = Arrhenius(A=(0.0422,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/CS """, @@ -20178,7 +20178,7 @@ kinetics = Arrhenius(A=(0.00813,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CdS """, @@ -20191,7 +20191,7 @@ kinetics = Arrhenius(A=(0.000697,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CdCsS """, @@ -20204,7 +20204,7 @@ kinetics = Arrhenius(A=(0.0363,'cm^3/(mol*s)'), n=4.34, Ea=(72.8016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CSS """, @@ -20217,7 +20217,7 @@ kinetics = Arrhenius(A=(0.00524,'cm^3/(mol*s)'), n=4.34, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_Cdd_rad/H """, @@ -20230,7 +20230,7 @@ kinetics = Arrhenius(A=(0.00643,'cm^3/(mol*s)'), n=4.34, Ea=(71.5464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CSCsS """, @@ -20243,7 +20243,7 @@ kinetics = Arrhenius(A=(0.0102,'cm^3/(mol*s)'), n=4.34, Ea=(32.6352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CtS """, @@ -20256,7 +20256,7 @@ kinetics = Arrhenius(A=(0.00269,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CtCsS """, @@ -20269,7 +20269,7 @@ kinetics = Arrhenius(A=(0.00195,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CbS """, @@ -20282,7 +20282,7 @@ kinetics = Arrhenius(A=(0.000469,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CbCsS """, @@ -20295,7 +20295,7 @@ kinetics = Arrhenius(A=(0.0364,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;CS_pri_rad """, @@ -20308,7 +20308,7 @@ kinetics = Arrhenius(A=(0.0155,'cm^3/(mol*s)'), n=4.34, Ea=(31.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;CS_rad/Cs """, @@ -20321,7 +20321,7 @@ kinetics = Arrhenius(A=(0.0319,'cm^3/(mol*s)'), n=4.34, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;CS_rad/S """, @@ -20334,7 +20334,7 @@ kinetics = Arrhenius(A=(0.0153,'cm^3/(mol*s)'), n=4.34, Ea=(49.3712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;CS_rad/Cd """, @@ -20347,7 +20347,7 @@ kinetics = Arrhenius(A=(0.0427,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Ct;CS_rad/Ct """, @@ -20360,7 +20360,7 @@ kinetics = Arrhenius(A=(0.798,'cm^3/(mol*s)'), n=4.34, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;H_rad """, @@ -20373,7 +20373,7 @@ kinetics = Arrhenius(A=(0.01892,'cm^3/(mol*s)'), n=4.34, Ea=(44.8525,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_methyl """, @@ -20386,7 +20386,7 @@ kinetics = Arrhenius(A=(0.00218,'cm^3/(mol*s)'), n=4.34, Ea=(28.1583,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/Cs """, @@ -20399,7 +20399,7 @@ kinetics = Arrhenius(A=(0.00208,'cm^3/(mol*s)'), n=4.34, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/NonDeC """, @@ -20412,7 +20412,7 @@ kinetics = Arrhenius(A=(0.001714,'cm^3/(mol*s)'), n=4.34, Ea=(-10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/Cs3 """, @@ -20425,7 +20425,7 @@ kinetics = Arrhenius(A=(0.00688,'cm^3/(mol*s)'), n=4.34, Ea=(82.1319,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/Cd """, @@ -20438,7 +20438,7 @@ kinetics = Arrhenius(A=(0.001754,'cm^3/(mol*s)'), n=4.34, Ea=(70.2494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CdCs """, @@ -20451,7 +20451,7 @@ kinetics = Arrhenius(A=(0.000224,'cm^3/(mol*s)'), n=4.34, Ea=(65.7306,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CdCs2 """, @@ -20464,7 +20464,7 @@ kinetics = Arrhenius(A=(0.0007,'cm^3/(mol*s)'), n=4.34, Ea=(108.449,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CdCd """, @@ -20477,7 +20477,7 @@ kinetics = Arrhenius(A=(2.58e-05,'cm^3/(mol*s)'), n=4.34, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CdCdCs """, @@ -20490,7 +20490,7 @@ kinetics = Arrhenius(A=(0.01084,'cm^3/(mol*s)'), n=4.34, Ea=(77.1111,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/Ct """, @@ -20503,7 +20503,7 @@ kinetics = Arrhenius(A=(0.00294,'cm^3/(mol*s)'), n=4.34, Ea=(64.2662,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CtCs """, @@ -20516,7 +20516,7 @@ kinetics = Arrhenius(A=(0.000906,'cm^3/(mol*s)'), n=4.34, Ea=(62.1324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CtCs2 """, @@ -20529,7 +20529,7 @@ kinetics = Arrhenius(A=(0.000268,'cm^3/(mol*s)'), n=4.34, Ea=(32.6352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CtCtCs """, @@ -20542,7 +20542,7 @@ kinetics = Arrhenius(A=(0.0032,'cm^3/(mol*s)'), n=4.34, Ea=(71.3037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/Cb """, @@ -20555,7 +20555,7 @@ kinetics = Arrhenius(A=(0.001106,'cm^3/(mol*s)'), n=4.34, Ea=(60.3584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CbCs """, @@ -20568,7 +20568,7 @@ kinetics = Arrhenius(A=(4.46e-05,'cm^3/(mol*s)'), n=4.34, Ea=(61.965,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CbCs2 """, @@ -20581,7 +20581,7 @@ kinetics = Arrhenius(A=(0.0204,'cm^3/(mol*s)'), n=4.34, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;Cd_pri_rad """, @@ -20594,7 +20594,7 @@ kinetics = Arrhenius(A=(0.00946,'cm^3/(mol*s)'), n=4.34, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/NonDeC """, @@ -20607,7 +20607,7 @@ kinetics = Arrhenius(A=(0.00942,'cm^3/(mol*s)'), n=4.34, Ea=(20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/Cd """, @@ -20620,7 +20620,7 @@ kinetics = Arrhenius(A=(0.026,'cm^3/(mol*s)'), n=4.34, Ea=(-23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;Cb_rad """, @@ -20633,7 +20633,7 @@ kinetics = Arrhenius(A=(0.00222,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/Ct """, @@ -20646,7 +20646,7 @@ kinetics = Arrhenius(A=(0.00474,'cm^3/(mol*s)'), n=4.34, Ea=(52.4674,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/S """, @@ -20659,7 +20659,7 @@ kinetics = Arrhenius(A=(0.0109,'cm^3/(mol*s)'), n=4.34, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CsS """, @@ -20672,7 +20672,7 @@ kinetics = Arrhenius(A=(0.00518,'cm^3/(mol*s)'), n=4.34, Ea=(-12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/Cs2S """, @@ -20685,7 +20685,7 @@ kinetics = Arrhenius(A=(0.00278,'cm^3/(mol*s)'), n=4.34, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/CS """, @@ -20698,7 +20698,7 @@ kinetics = Arrhenius(A=(0.00356,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CSCs """, @@ -20711,7 +20711,7 @@ kinetics = Arrhenius(A=(0.001344,'cm^3/(mol*s)'), n=4.34, Ea=(42.2584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CSCs2 """, @@ -20724,7 +20724,7 @@ kinetics = Arrhenius(A=(0.00218,'cm^3/(mol*s)'), n=4.34, Ea=(-40.1664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/NonDeS """, @@ -20737,7 +20737,7 @@ kinetics = Arrhenius(A=(0.0816,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/CS """, @@ -20750,7 +20750,7 @@ kinetics = Arrhenius(A=(0.00516,'cm^3/(mol*s)'), n=4.34, Ea=(86.9435,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CdS """, @@ -20763,7 +20763,7 @@ kinetics = Arrhenius(A=(0.000544,'cm^3/(mol*s)'), n=4.34, Ea=(82.4666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CdCsS """, @@ -20776,7 +20776,7 @@ kinetics = Arrhenius(A=(0.027,'cm^3/(mol*s)'), n=4.34, Ea=(134.934,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CSS """, @@ -20789,7 +20789,7 @@ kinetics = Arrhenius(A=(0.0059,'cm^3/(mol*s)'), n=4.34, Ea=(133.679,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CSCsS """, @@ -20802,7 +20802,7 @@ kinetics = Arrhenius(A=(0.0039,'cm^3/(mol*s)'), n=4.34, Ea=(51.0866,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;Cd_Cdd_rad/H """, @@ -20815,7 +20815,7 @@ kinetics = Arrhenius(A=(0.01612,'cm^3/(mol*s)'), n=4.34, Ea=(70.4586,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CtS """, @@ -20828,7 +20828,7 @@ kinetics = Arrhenius(A=(0.0052,'cm^3/(mol*s)'), n=4.34, Ea=(65.8562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CtCsS """, @@ -20841,7 +20841,7 @@ kinetics = Arrhenius(A=(0.001234,'cm^3/(mol*s)'), n=4.34, Ea=(74.4334,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CbS """, @@ -20854,7 +20854,7 @@ kinetics = Arrhenius(A=(0.000366,'cm^3/(mol*s)'), n=4.34, Ea=(-2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CbCsS """, @@ -20867,7 +20867,7 @@ kinetics = Arrhenius(A=(0.0704,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;CS_pri_rad """, @@ -20880,7 +20880,7 @@ kinetics = Arrhenius(A=(0.0368,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;CS_rad/Cs """, @@ -20893,7 +20893,7 @@ kinetics = Arrhenius(A=(0.0524,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;CS_rad/S """, @@ -20906,7 +20906,7 @@ kinetics = Arrhenius(A=(0.0294,'cm^3/(mol*s)'), n=4.34, Ea=(47.6976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;CS_rad/Cd """, @@ -20919,7 +20919,7 @@ kinetics = Arrhenius(A=(0.0824,'cm^3/(mol*s)'), n=4.34, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtCt;CS_rad/Ct """, @@ -20932,7 +20932,7 @@ kinetics = Arrhenius(A=(0.44,'cm^3/(mol*s)'), n=4.34, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;H_rad """, @@ -20945,7 +20945,7 @@ kinetics = Arrhenius(A=(0.0104,'cm^3/(mol*s)'), n=4.34, Ea=(47.321,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_methyl """, @@ -20958,7 +20958,7 @@ kinetics = Arrhenius(A=(0.000985,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/Cs """, @@ -20971,7 +20971,7 @@ kinetics = Arrhenius(A=(0.000764,'cm^3/(mol*s)'), n=4.34, Ea=(-7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/NonDeC """, @@ -20984,7 +20984,7 @@ kinetics = Arrhenius(A=(0.000515,'cm^3/(mol*s)'), n=4.34, Ea=(-16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/Cs3 """, @@ -20997,7 +20997,7 @@ kinetics = Arrhenius(A=(0.00312,'cm^3/(mol*s)'), n=4.34, Ea=(84.6005,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/Cd """, @@ -21010,7 +21010,7 @@ kinetics = Arrhenius(A=(0.000648,'cm^3/(mol*s)'), n=4.34, Ea=(72.7179,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CdCs """, @@ -21023,7 +21023,7 @@ kinetics = Arrhenius(A=(6.76e-05,'cm^3/(mol*s)'), n=4.34, Ea=(68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/CdCs2 """, @@ -21036,7 +21036,7 @@ kinetics = Arrhenius(A=(0.00026,'cm^3/(mol*s)'), n=4.34, Ea=(110.918,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CdCd """, @@ -21049,7 +21049,7 @@ kinetics = Arrhenius(A=(7.8e-06,'cm^3/(mol*s)'), n=4.34, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/CdCdCs """, @@ -21062,7 +21062,7 @@ kinetics = Arrhenius(A=(0.00491,'cm^3/(mol*s)'), n=4.34, Ea=(79.5797,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/Ct """, @@ -21075,7 +21075,7 @@ kinetics = Arrhenius(A=(0.00108,'cm^3/(mol*s)'), n=4.34, Ea=(66.7348,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CtCs """, @@ -21088,7 +21088,7 @@ kinetics = Arrhenius(A=(0.000273,'cm^3/(mol*s)'), n=4.34, Ea=(64.601,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/CtCs2 """, @@ -21101,7 +21101,7 @@ kinetics = Arrhenius(A=(0.00299,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CtCt """, @@ -21114,7 +21114,7 @@ kinetics = Arrhenius(A=(0.00145,'cm^3/(mol*s)'), n=4.34, Ea=(73.7723,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/Cb """, @@ -21127,7 +21127,7 @@ kinetics = Arrhenius(A=(0.000409,'cm^3/(mol*s)'), n=4.34, Ea=(62.8269,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CbCs """, @@ -21140,7 +21140,7 @@ kinetics = Arrhenius(A=(1.35e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/CbCs2 """, @@ -21153,7 +21153,7 @@ kinetics = Arrhenius(A=(0.0113,'cm^3/(mol*s)'), n=4.34, Ea=(-15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;Cd_pri_rad """, @@ -21166,7 +21166,7 @@ kinetics = Arrhenius(A=(0.00426,'cm^3/(mol*s)'), n=4.34, Ea=(-22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/NonDeC """, @@ -21179,7 +21179,7 @@ kinetics = Arrhenius(A=(0.00519,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/Cd """, @@ -21192,7 +21192,7 @@ kinetics = Arrhenius(A=(0.0143,'cm^3/(mol*s)'), n=4.34, Ea=(-27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;Cb_rad """, @@ -21205,7 +21205,7 @@ kinetics = Arrhenius(A=(0.00122,'cm^3/(mol*s)'), n=4.34, Ea=(4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/Ct """, @@ -21218,7 +21218,7 @@ kinetics = Arrhenius(A=(0.00252,'cm^3/(mol*s)'), n=4.34, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/S """, @@ -21231,7 +21231,7 @@ kinetics = Arrhenius(A=(0.00473,'cm^3/(mol*s)'), n=4.34, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CsS """, @@ -21244,7 +21244,7 @@ kinetics = Arrhenius(A=(0.00184,'cm^3/(mol*s)'), n=4.34, Ea=(-21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/Cs2S """, @@ -21257,7 +21257,7 @@ kinetics = Arrhenius(A=(0.00105,'cm^3/(mol*s)'), n=4.34, Ea=(30.8361,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/CS """, @@ -21270,7 +21270,7 @@ kinetics = Arrhenius(A=(0.00109,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CSCs """, @@ -21283,7 +21283,7 @@ kinetics = Arrhenius(A=(0.000338,'cm^3/(mol*s)'), n=4.34, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/CSCs2 """, @@ -21296,7 +21296,7 @@ kinetics = Arrhenius(A=(0.000825,'cm^3/(mol*s)'), n=4.34, Ea=(-51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/NonDeS """, @@ -21309,7 +21309,7 @@ kinetics = Arrhenius(A=(0.045,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/CS """, @@ -21322,7 +21322,7 @@ kinetics = Arrhenius(A=(0.00225,'cm^3/(mol*s)'), n=4.34, Ea=(89.4121,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CdS """, @@ -21335,7 +21335,7 @@ kinetics = Arrhenius(A=(0.000194,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/CdCsS """, @@ -21348,7 +21348,7 @@ kinetics = Arrhenius(A=(0.00985,'cm^3/(mol*s)'), n=4.34, Ea=(137.403,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CSS """, @@ -21361,7 +21361,7 @@ kinetics = Arrhenius(A=(0.00175,'cm^3/(mol*s)'), n=4.34, Ea=(136.147,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/CSCsS """, @@ -21374,7 +21374,7 @@ kinetics = Arrhenius(A=(0.00703,'cm^3/(mol*s)'), n=4.34, Ea=(72.9271,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CtS """, @@ -21387,7 +21387,7 @@ kinetics = Arrhenius(A=(0.00177,'cm^3/(mol*s)'), n=4.34, Ea=(53.5552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;Cd_Cdd_rad/H """, @@ -21400,7 +21400,7 @@ kinetics = Arrhenius(A=(0.00185,'cm^3/(mol*s)'), n=4.34, Ea=(68.3247,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/CtCsS """, @@ -21413,7 +21413,7 @@ kinetics = Arrhenius(A=(0.000538,'cm^3/(mol*s)'), n=4.34, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CbS """, @@ -21426,7 +21426,7 @@ kinetics = Arrhenius(A=(0.00013,'cm^3/(mol*s)'), n=4.34, Ea=(-15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;C_rad/CbCsS """, @@ -21439,7 +21439,7 @@ kinetics = Arrhenius(A=(0.0388,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;CS_pri_rad """, @@ -21452,7 +21452,7 @@ kinetics = Arrhenius(A=(0.0166,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;CS_rad/Cs """, @@ -21465,7 +21465,7 @@ kinetics = Arrhenius(A=(0.0279,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;CS_rad/S """, @@ -21478,7 +21478,7 @@ kinetics = Arrhenius(A=(0.0162,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;CS_rad/Cd """, @@ -21491,7 +21491,7 @@ kinetics = Arrhenius(A=(0.0454,'cm^3/(mol*s)'), n=4.34, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCt;CS_rad/Ct """, @@ -21504,7 +21504,7 @@ kinetics = Arrhenius(A=(0.2214,'cm^3/(mol*s)'), n=4.34, Ea=(18.4096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;H_rad """, @@ -21517,7 +21517,7 @@ kinetics = Arrhenius(A=(0.00525,'cm^3/(mol*s)'), n=4.34, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_methyl """, @@ -21530,7 +21530,7 @@ kinetics = Arrhenius(A=(0.000738,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/Cs """, @@ -21543,7 +21543,7 @@ kinetics = Arrhenius(A=(0.000855,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/NonDeC """, @@ -21556,7 +21556,7 @@ kinetics = Arrhenius(A=(0.000861,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/Cs3 """, @@ -21569,7 +21569,7 @@ kinetics = Arrhenius(A=(0.00738,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/Cd """, @@ -21582,7 +21582,7 @@ kinetics = Arrhenius(A=(0.002283,'cm^3/(mol*s)'), n=4.34, Ea=(67.3624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CdCs """, @@ -21595,7 +21595,7 @@ kinetics = Arrhenius(A=(0.000357,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/CdCs2 """, @@ -21608,7 +21608,7 @@ kinetics = Arrhenius(A=(0.00288,'cm^3/(mol*s)'), n=4.34, Ea=(90.3744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CdCd """, @@ -21621,7 +21621,7 @@ kinetics = Arrhenius(A=(0.0001293,'cm^3/(mol*s)'), n=4.34, Ea=(87.4456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/CdCdCs """, @@ -21634,7 +21634,7 @@ kinetics = Arrhenius(A=(0.001881,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/Ct """, @@ -21647,7 +21647,7 @@ kinetics = Arrhenius(A=(0.000618,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CtCs """, @@ -21660,7 +21660,7 @@ kinetics = Arrhenius(A=(0.0002331,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/CtCs2 """, @@ -21673,7 +21673,7 @@ kinetics = Arrhenius(A=(0.000876,'cm^3/(mol*s)'), n=4.34, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CtCt """, @@ -21686,7 +21686,7 @@ kinetics = Arrhenius(A=(3.54e-05,'cm^3/(mol*s)'), n=4.34, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/CtCtCs """, @@ -21699,7 +21699,7 @@ kinetics = Arrhenius(A=(0.00144,'cm^3/(mol*s)'), n=4.34, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CbCs """, @@ -21712,7 +21712,7 @@ kinetics = Arrhenius(A=(7.08e-05,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/CbCs2 """, @@ -21725,7 +21725,7 @@ kinetics = Arrhenius(A=(0.00564,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;Cd_pri_rad """, @@ -21738,7 +21738,7 @@ kinetics = Arrhenius(A=(0.00321,'cm^3/(mol*s)'), n=4.34, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/NonDeC """, @@ -21751,7 +21751,7 @@ kinetics = Arrhenius(A=(0.00261,'cm^3/(mol*s)'), n=4.34, Ea=(40.1664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/Cd """, @@ -21764,7 +21764,7 @@ kinetics = Arrhenius(A=(0.0072,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;Cb_rad """, @@ -21777,7 +21777,7 @@ kinetics = Arrhenius(A=(0.000612,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/Ct """, @@ -21790,7 +21790,7 @@ kinetics = Arrhenius(A=(0.001659,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/S """, @@ -21803,7 +21803,7 @@ kinetics = Arrhenius(A=(0.00465,'cm^3/(mol*s)'), n=4.34, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CsS """, @@ -21816,7 +21816,7 @@ kinetics = Arrhenius(A=(0.0027,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/Cs2S """, @@ -21829,7 +21829,7 @@ kinetics = Arrhenius(A=(0.002649,'cm^3/(mol*s)'), n=4.34, Ea=(68.6176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/CS """, @@ -21842,7 +21842,7 @@ kinetics = Arrhenius(A=(0.00411,'cm^3/(mol*s)'), n=4.34, Ea=(76.1488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CSCs """, @@ -21855,7 +21855,7 @@ kinetics = Arrhenius(A=(0.001899,'cm^3/(mol*s)'), n=4.34, Ea=(82.0064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/CSCs2 """, @@ -21868,7 +21868,7 @@ kinetics = Arrhenius(A=(0.002082,'cm^3/(mol*s)'), n=4.34, Ea=(-10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/NonDeS """, @@ -21881,7 +21881,7 @@ kinetics = Arrhenius(A=(0.02259,'cm^3/(mol*s)'), n=4.34, Ea=(72.3832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/CS """, @@ -21894,7 +21894,7 @@ kinetics = Arrhenius(A=(0.00696,'cm^3/(mol*s)'), n=4.34, Ea=(67.7808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CdS """, @@ -21907,7 +21907,7 @@ kinetics = Arrhenius(A=(0.000894,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/CdCsS """, @@ -21920,7 +21920,7 @@ kinetics = Arrhenius(A=(0.0327,'cm^3/(mol*s)'), n=4.34, Ea=(97.4872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CSS """, @@ -21933,7 +21933,7 @@ kinetics = Arrhenius(A=(0.00864,'cm^3/(mol*s)'), n=4.34, Ea=(98.324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/CSCsS """, @@ -21946,7 +21946,7 @@ kinetics = Arrhenius(A=(0.00354,'cm^3/(mol*s)'), n=4.34, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CtS """, @@ -21959,7 +21959,7 @@ kinetics = Arrhenius(A=(0.001389,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/CtCsS """, @@ -21972,7 +21972,7 @@ kinetics = Arrhenius(A=(0.00417,'cm^3/(mol*s)'), n=4.34, Ea=(53.5552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;Cd_Cdd_rad/H """, @@ -21985,7 +21985,7 @@ kinetics = Arrhenius(A=(0.001668,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CbS """, @@ -21998,7 +21998,7 @@ kinetics = Arrhenius(A=(0.000603,'cm^3/(mol*s)'), n=4.34, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/CbCsS """, @@ -22011,7 +22011,7 @@ kinetics = Arrhenius(A=(0.01947,'cm^3/(mol*s)'), n=4.34, Ea=(56.484,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;CS_pri_rad """, @@ -22024,7 +22024,7 @@ kinetics = Arrhenius(A=(0.01242,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;CS_rad/Cs """, @@ -22037,7 +22037,7 @@ kinetics = Arrhenius(A=(0.01836,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;CS_rad/S """, @@ -22050,7 +22050,7 @@ kinetics = Arrhenius(A=(0.00816,'cm^3/(mol*s)'), n=4.34, Ea=(67.3624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;CS_rad/Cd """, @@ -22063,7 +22063,7 @@ kinetics = Arrhenius(A=(0.02283,'cm^3/(mol*s)'), n=4.34, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;CS_rad/Ct """, @@ -22076,7 +22076,7 @@ kinetics = Arrhenius(A=(0.218,'cm^3/(mol*s)'), n=4.34, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;H_rad """, @@ -22089,7 +22089,7 @@ kinetics = Arrhenius(A=(0.00516,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_methyl """, @@ -22102,7 +22102,7 @@ kinetics = Arrhenius(A=(0.000594,'cm^3/(mol*s)'), n=4.34, Ea=(20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/Cs """, @@ -22115,7 +22115,7 @@ kinetics = Arrhenius(A=(0.000562,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/NonDeC """, @@ -22128,7 +22128,7 @@ kinetics = Arrhenius(A=(0.00046,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/Cs3 """, @@ -22141,7 +22141,7 @@ kinetics = Arrhenius(A=(0.00596,'cm^3/(mol*s)'), n=4.34, Ea=(52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/Cd """, @@ -22154,7 +22154,7 @@ kinetics = Arrhenius(A=(0.001506,'cm^3/(mol*s)'), n=4.34, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CdCs """, @@ -22167,7 +22167,7 @@ kinetics = Arrhenius(A=(0.0001916,'cm^3/(mol*s)'), n=4.34, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CdCs2 """, @@ -22180,7 +22180,7 @@ kinetics = Arrhenius(A=(0.001908,'cm^3/(mol*s)'), n=4.34, Ea=(73.6384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CdCd """, @@ -22193,7 +22193,7 @@ kinetics = Arrhenius(A=(6.98e-05,'cm^3/(mol*s)'), n=4.34, Ea=(70.2912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CdCdCs """, @@ -22206,7 +22206,7 @@ kinetics = Arrhenius(A=(0.001518,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/Ct """, @@ -22219,7 +22219,7 @@ kinetics = Arrhenius(A=(0.000408,'cm^3/(mol*s)'), n=4.34, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CtCs """, @@ -22232,7 +22232,7 @@ kinetics = Arrhenius(A=(0.0001256,'cm^3/(mol*s)'), n=4.34, Ea=(36.4008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CtCs2 """, @@ -22245,7 +22245,7 @@ kinetics = Arrhenius(A=(0.00058,'cm^3/(mol*s)'), n=4.34, Ea=(49.3712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CtCt """, @@ -22258,7 +22258,7 @@ kinetics = Arrhenius(A=(1.91e-05,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CtCtCs """, @@ -22271,7 +22271,7 @@ kinetics = Arrhenius(A=(0.00276,'cm^3/(mol*s)'), n=4.34, Ea=(43.5136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/Cb """, @@ -22284,7 +22284,7 @@ kinetics = Arrhenius(A=(3.82e-05,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CbCs2 """, @@ -22297,7 +22297,7 @@ kinetics = Arrhenius(A=(0.00556,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;Cd_pri_rad """, @@ -22310,7 +22310,7 @@ kinetics = Arrhenius(A=(0.00258,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/NonDeC """, @@ -22323,7 +22323,7 @@ kinetics = Arrhenius(A=(0.00256,'cm^3/(mol*s)'), n=4.34, Ea=(32.6352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/Cd """, @@ -22336,7 +22336,7 @@ kinetics = Arrhenius(A=(0.00708,'cm^3/(mol*s)'), n=4.34, Ea=(-10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;Cb_rad """, @@ -22349,7 +22349,7 @@ kinetics = Arrhenius(A=(0.000604,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/Ct """, @@ -22362,7 +22362,7 @@ kinetics = Arrhenius(A=(0.001574,'cm^3/(mol*s)'), n=4.34, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/S """, @@ -22375,7 +22375,7 @@ kinetics = Arrhenius(A=(0.0036,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CsS """, @@ -22388,7 +22388,7 @@ kinetics = Arrhenius(A=(0.001708,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/Cs2S """, @@ -22401,7 +22401,7 @@ kinetics = Arrhenius(A=(0.001782,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/CS """, @@ -22414,7 +22414,7 @@ kinetics = Arrhenius(A=(0.00226,'cm^3/(mol*s)'), n=4.34, Ea=(61.0864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CSCs """, @@ -22427,7 +22427,7 @@ kinetics = Arrhenius(A=(0.000852,'cm^3/(mol*s)'), n=4.34, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CSCs2 """, @@ -22440,7 +22440,7 @@ kinetics = Arrhenius(A=(0.0014,'cm^3/(mol*s)'), n=4.34, Ea=(-24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/NonDeS """, @@ -22453,7 +22453,7 @@ kinetics = Arrhenius(A=(0.0222,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/CS """, @@ -22466,7 +22466,7 @@ kinetics = Arrhenius(A=(0.00542,'cm^3/(mol*s)'), n=4.34, Ea=(53.1368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CdS """, @@ -22479,7 +22479,7 @@ kinetics = Arrhenius(A=(0.000568,'cm^3/(mol*s)'), n=4.34, Ea=(47.6976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CdCsS """, @@ -22492,7 +22492,7 @@ kinetics = Arrhenius(A=(0.0212,'cm^3/(mol*s)'), n=4.34, Ea=(79.9144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CSS """, @@ -22505,7 +22505,7 @@ kinetics = Arrhenius(A=(0.00458,'cm^3/(mol*s)'), n=4.34, Ea=(80.3328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CSCsS """, @@ -22518,7 +22518,7 @@ kinetics = Arrhenius(A=(0.00274,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CtS """, @@ -22531,7 +22531,7 @@ kinetics = Arrhenius(A=(0.000884,'cm^3/(mol*s)'), n=4.34, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CtCsS """, @@ -22544,7 +22544,7 @@ kinetics = Arrhenius(A=(0.001298,'cm^3/(mol*s)'), n=4.34, Ea=(43.5136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CbS """, @@ -22557,7 +22557,7 @@ kinetics = Arrhenius(A=(0.00336,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;Cd_Cdd_rad/H """, @@ -22570,7 +22570,7 @@ kinetics = Arrhenius(A=(0.000382,'cm^3/(mol*s)'), n=4.34, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CbCsS """, @@ -22583,7 +22583,7 @@ kinetics = Arrhenius(A=(0.01918,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;CS_pri_rad """, @@ -22596,7 +22596,7 @@ kinetics = Arrhenius(A=(0.01,'cm^3/(mol*s)'), n=4.34, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;CS_rad/Cs """, @@ -22609,7 +22609,7 @@ kinetics = Arrhenius(A=(0.01742,'cm^3/(mol*s)'), n=4.34, Ea=(43.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;CS_rad/S """, @@ -22622,7 +22622,7 @@ kinetics = Arrhenius(A=(0.00804,'cm^3/(mol*s)'), n=4.34, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;CS_rad/Cd """, @@ -22635,7 +22635,7 @@ kinetics = Arrhenius(A=(0.0224,'cm^3/(mol*s)'), n=4.34, Ea=(74.8936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;CS_rad/Ct """, @@ -22648,7 +22648,7 @@ kinetics = Arrhenius(A=(0.0948,'cm^3/(mol*s)'), n=4.34, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;H_rad """, @@ -22661,7 +22661,7 @@ kinetics = Arrhenius(A=(0.00225,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_methyl """, @@ -22674,7 +22674,7 @@ kinetics = Arrhenius(A=(0.000211,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/Cs """, @@ -22687,7 +22687,7 @@ kinetics = Arrhenius(A=(0.000163,'cm^3/(mol*s)'), n=4.34, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/NonDeC """, @@ -22700,7 +22700,7 @@ kinetics = Arrhenius(A=(0.000109,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/Cs3 """, @@ -22713,7 +22713,7 @@ kinetics = Arrhenius(A=(0.00212,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/Cd """, @@ -22726,7 +22726,7 @@ kinetics = Arrhenius(A=(0.000439,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CdCs """, @@ -22739,7 +22739,7 @@ kinetics = Arrhenius(A=(4.56e-05,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CdCs2 """, @@ -22752,7 +22752,7 @@ kinetics = Arrhenius(A=(0.000559,'cm^3/(mol*s)'), n=4.34, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CdCd """, @@ -22765,7 +22765,7 @@ kinetics = Arrhenius(A=(1.67e-05,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CdCdCs """, @@ -22778,7 +22778,7 @@ kinetics = Arrhenius(A=(0.000542,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/Ct """, @@ -22791,7 +22791,7 @@ kinetics = Arrhenius(A=(0.000119,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CtCs """, @@ -22804,7 +22804,7 @@ kinetics = Arrhenius(A=(2.99e-05,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CtCs2 """, @@ -22817,7 +22817,7 @@ kinetics = Arrhenius(A=(0.00017,'cm^3/(mol*s)'), n=4.34, Ea=(35.564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CtCt """, @@ -22830,7 +22830,7 @@ kinetics = Arrhenius(A=(4.57e-06,'cm^3/(mol*s)'), n=4.34, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CtCtCs """, @@ -22843,7 +22843,7 @@ kinetics = Arrhenius(A=(0.000985,'cm^3/(mol*s)'), n=4.34, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/Cb """, @@ -22856,7 +22856,7 @@ kinetics = Arrhenius(A=(0.000277,'cm^3/(mol*s)'), n=4.34, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CbCs """, @@ -22869,7 +22869,7 @@ kinetics = Arrhenius(A=(0.00242,'cm^3/(mol*s)'), n=4.34, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_pri_rad """, @@ -22882,7 +22882,7 @@ kinetics = Arrhenius(A=(0.000914,'cm^3/(mol*s)'), n=4.34, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/NonDeC """, @@ -22895,7 +22895,7 @@ kinetics = Arrhenius(A=(0.00112,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/Cd """, @@ -22908,7 +22908,7 @@ kinetics = Arrhenius(A=(0.00308,'cm^3/(mol*s)'), n=4.34, Ea=(-15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;Cb_rad """, @@ -22921,7 +22921,7 @@ kinetics = Arrhenius(A=(0.0012,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_Cdd_rad/H """, @@ -22934,7 +22934,7 @@ kinetics = Arrhenius(A=(0.00066,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/S """, @@ -22947,7 +22947,7 @@ kinetics = Arrhenius(A=(0.00124,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CsS """, @@ -22960,7 +22960,7 @@ kinetics = Arrhenius(A=(0.000478,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/Cs2S """, @@ -22973,7 +22973,7 @@ kinetics = Arrhenius(A=(0.00053,'cm^3/(mol*s)'), n=4.34, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/CS """, @@ -22986,7 +22986,7 @@ kinetics = Arrhenius(A=(0.000551,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CSCs """, @@ -22999,7 +22999,7 @@ kinetics = Arrhenius(A=(0.000169,'cm^3/(mol*s)'), n=4.34, Ea=(53.1368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CSCs2 """, @@ -23012,7 +23012,7 @@ kinetics = Arrhenius(A=(0.000417,'cm^3/(mol*s)'), n=4.34, Ea=(-35.564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/NonDeS """, @@ -23025,7 +23025,7 @@ kinetics = Arrhenius(A=(0.00968,'cm^3/(mol*s)'), n=4.34, Ea=(60.2496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/CS """, @@ -23038,7 +23038,7 @@ kinetics = Arrhenius(A=(0.00186,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CdS """, @@ -23051,7 +23051,7 @@ kinetics = Arrhenius(A=(0.00016,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CdCsS """, @@ -23064,7 +23064,7 @@ kinetics = Arrhenius(A=(0.00606,'cm^3/(mol*s)'), n=4.34, Ea=(72.969,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CSS """, @@ -23077,7 +23077,7 @@ kinetics = Arrhenius(A=(0.00107,'cm^3/(mol*s)'), n=4.34, Ea=(71.7138,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CSCsS """, @@ -23090,7 +23090,7 @@ kinetics = Arrhenius(A=(0.000946,'cm^3/(mol*s)'), n=4.34, Ea=(32.6352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CtS """, @@ -23103,7 +23103,7 @@ kinetics = Arrhenius(A=(0.000248,'cm^3/(mol*s)'), n=4.34, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CtCsS """, @@ -23116,7 +23116,7 @@ kinetics = Arrhenius(A=(0.000447,'cm^3/(mol*s)'), n=4.34, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CbS """, @@ -23129,7 +23129,7 @@ kinetics = Arrhenius(A=(0.000108,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CbCsS """, @@ -23142,7 +23142,7 @@ kinetics = Arrhenius(A=(0.00835,'cm^3/(mol*s)'), n=4.34, Ea=(44.3504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;CS_pri_rad """, @@ -23155,7 +23155,7 @@ kinetics = Arrhenius(A=(0.000263,'cm^3/(mol*s)'), n=4.34, Ea=(16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/Ct """, @@ -23168,7 +23168,7 @@ kinetics = Arrhenius(A=(0.00355,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;CS_rad/Cs """, @@ -23181,7 +23181,7 @@ kinetics = Arrhenius(A=(0.00731,'cm^3/(mol*s)'), n=4.34, Ea=(36.4008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;CS_rad/S """, @@ -23194,7 +23194,7 @@ kinetics = Arrhenius(A=(0.0035,'cm^3/(mol*s)'), n=4.34, Ea=(55.2288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;CS_rad/Cd """, @@ -23207,7 +23207,7 @@ kinetics = Arrhenius(A=(0.00978,'cm^3/(mol*s)'), n=4.34, Ea=(70.2912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;CS_rad/Ct """, @@ -23220,7 +23220,7 @@ kinetics = Arrhenius(A=(1.448,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;H_rad """, @@ -23233,7 +23233,7 @@ kinetics = Arrhenius(A=(0.03432,'cm^3/(mol*s)'), n=4.34, Ea=(86.6506,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_methyl """, @@ -23246,7 +23246,7 @@ kinetics = Arrhenius(A=(0.00832,'cm^3/(mol*s)'), n=4.34, Ea=(58.9944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H/NonDeC """, @@ -23259,7 +23259,7 @@ kinetics = Arrhenius(A=(0.01016,'cm^3/(mol*s)'), n=4.34, Ea=(54.4757,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/Cs3 """, @@ -23272,7 +23272,7 @@ kinetics = Arrhenius(A=(0.1856,'cm^3/(mol*s)'), n=4.34, Ea=(123.93,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H2/Cd """, @@ -23285,7 +23285,7 @@ kinetics = Arrhenius(A=(0.07,'cm^3/(mol*s)'), n=4.34, Ea=(112.048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H/CdCs """, @@ -23298,7 +23298,7 @@ kinetics = Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(107.529,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/CdCs2 """, @@ -23311,7 +23311,7 @@ kinetics = Arrhenius(A=(0.28,'cm^3/(mol*s)'), n=4.34, Ea=(150.247,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H/CdCd """, @@ -23324,7 +23324,7 @@ kinetics = Arrhenius(A=(0.01532,'cm^3/(mol*s)'), n=4.34, Ea=(142.256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/CdCdCs """, @@ -23337,7 +23337,7 @@ kinetics = Arrhenius(A=(0.0472,'cm^3/(mol*s)'), n=4.34, Ea=(118.909,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H2/Ct """, @@ -23350,7 +23350,7 @@ kinetics = Arrhenius(A=(0.01904,'cm^3/(mol*s)'), n=4.34, Ea=(106.064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H/CtCs """, @@ -23363,7 +23363,7 @@ kinetics = Arrhenius(A=(0.00872,'cm^3/(mol*s)'), n=4.34, Ea=(103.931,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/CtCs2 """, @@ -23376,7 +23376,7 @@ kinetics = Arrhenius(A=(0.0852,'cm^3/(mol*s)'), n=4.34, Ea=(116.315,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H/CtCt """, @@ -23389,7 +23389,7 @@ kinetics = Arrhenius(A=(0.0042,'cm^3/(mol*s)'), n=4.34, Ea=(120.918,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/CtCtCs """, @@ -23402,7 +23402,7 @@ kinetics = Arrhenius(A=(0.086,'cm^3/(mol*s)'), n=4.34, Ea=(113.102,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H2/Cb """, @@ -23415,7 +23415,7 @@ kinetics = Arrhenius(A=(0.0444,'cm^3/(mol*s)'), n=4.34, Ea=(102.157,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H/CbCs """, @@ -23428,7 +23428,7 @@ kinetics = Arrhenius(A=(0.002652,'cm^3/(mol*s)'), n=4.34, Ea=(103.763,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/CbCs2 """, @@ -23441,7 +23441,7 @@ kinetics = Arrhenius(A=(0.02548,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;Cd_rad/NonDeC """, @@ -23454,7 +23454,7 @@ kinetics = Arrhenius(A=(0.01708,'cm^3/(mol*s)'), n=4.34, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;Cd_rad/Cd """, @@ -23467,7 +23467,7 @@ kinetics = Arrhenius(A=(0.0472,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;Cb_rad """, @@ -23480,7 +23480,7 @@ kinetics = Arrhenius(A=(0.1052,'cm^3/(mol*s)'), n=4.34, Ea=(92.8848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;Cd_Cdd_rad/H """, @@ -23493,7 +23493,7 @@ kinetics = Arrhenius(A=(0.01372,'cm^3/(mol*s)'), n=4.34, Ea=(94.2655,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H2/S """, @@ -23506,7 +23506,7 @@ kinetics = Arrhenius(A=(0.0468,'cm^3/(mol*s)'), n=4.34, Ea=(82.383,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H/CsS """, @@ -23519,7 +23519,7 @@ kinetics = Arrhenius(A=(0.03316,'cm^3/(mol*s)'), n=4.34, Ea=(72.2995,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/Cs2S """, @@ -23532,7 +23532,7 @@ kinetics = Arrhenius(A=(0.112,'cm^3/(mol*s)'), n=4.34, Ea=(112.968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H2/CS """, @@ -23545,7 +23545,7 @@ kinetics = Arrhenius(A=(0.2128,'cm^3/(mol*s)'), n=4.34, Ea=(125.102,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H/CSCs """, @@ -23558,7 +23558,7 @@ kinetics = Arrhenius(A=(0.1196,'cm^3/(mol*s)'), n=4.34, Ea=(135.143,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/CSCs2 """, @@ -23571,7 +23571,7 @@ kinetics = Arrhenius(A=(0.088,'cm^3/(mol*s)'), n=4.34, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;Cd_rad/NonDeS """, @@ -23584,7 +23584,7 @@ kinetics = Arrhenius(A=(0.148,'cm^3/(mol*s)'), n=4.34, Ea=(89.956,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;Cd_rad/CS """, @@ -23597,7 +23597,7 @@ kinetics = Arrhenius(A=(0.2216,'cm^3/(mol*s)'), n=4.34, Ea=(128.742,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H/CdS """, @@ -23610,7 +23610,7 @@ kinetics = Arrhenius(A=(0.03476,'cm^3/(mol*s)'), n=4.34, Ea=(124.265,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/CdCsS """, @@ -23623,7 +23623,7 @@ kinetics = Arrhenius(A=(1.744,'cm^3/(mol*s)'), n=4.34, Ea=(176.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H/CSS """, @@ -23636,7 +23636,7 @@ kinetics = Arrhenius(A=(0.564,'cm^3/(mol*s)'), n=4.34, Ea=(175.477,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/CSCsS """, @@ -23649,7 +23649,7 @@ kinetics = Arrhenius(A=(0.1124,'cm^3/(mol*s)'), n=4.34, Ea=(112.257,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H/CtS """, @@ -23662,7 +23662,7 @@ kinetics = Arrhenius(A=(0.054,'cm^3/(mol*s)'), n=4.34, Ea=(108.784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/CtCsS """, @@ -23675,7 +23675,7 @@ kinetics = Arrhenius(A=(0.0532,'cm^3/(mol*s)'), n=4.34, Ea=(116.232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/H/CbS """, @@ -23688,7 +23688,7 @@ kinetics = Arrhenius(A=(0.0234,'cm^3/(mol*s)'), n=4.34, Ea=(105.353,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;C_rad/CbCsS """, @@ -23701,7 +23701,7 @@ kinetics = Arrhenius(A=(0.1276,'cm^3/(mol*s)'), n=4.34, Ea=(73.6384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;CS_pri_rad """, @@ -23714,7 +23714,7 @@ kinetics = Arrhenius(A=(0.0992,'cm^3/(mol*s)'), n=4.34, Ea=(72.8016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;CS_rad/Cs """, @@ -23727,7 +23727,7 @@ kinetics = Arrhenius(A=(0.004,'cm^3/(mol*s)'), n=4.34, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;Cd_rad/Ct """, @@ -23740,7 +23740,7 @@ kinetics = Arrhenius(A=(0.152,'cm^3/(mol*s)'), n=4.34, Ea=(83.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;CS_rad/S """, @@ -23753,7 +23753,7 @@ kinetics = Arrhenius(A=(0.0532,'cm^3/(mol*s)'), n=4.34, Ea=(84.9352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;CS_rad/Cd """, @@ -23766,7 +23766,7 @@ kinetics = Arrhenius(A=(0.1492,'cm^3/(mol*s)'), n=4.34, Ea=(99.9976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_pri;CS_rad/Ct """, @@ -23779,7 +23779,7 @@ kinetics = Arrhenius(A=(0.0406,'cm^3/(mol*s)'), n=4.34, Ea=(124.474,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/Cd """, @@ -23792,7 +23792,7 @@ kinetics = Arrhenius(A=(0.0126,'cm^3/(mol*s)'), n=4.34, Ea=(112.591,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CdCs """, @@ -23805,7 +23805,7 @@ kinetics = Arrhenius(A=(0.00195,'cm^3/(mol*s)'), n=4.34, Ea=(108.073,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CdCs2 """, @@ -23818,7 +23818,7 @@ kinetics = Arrhenius(A=(0.0503,'cm^3/(mol*s)'), n=4.34, Ea=(150.791,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CdCd """, @@ -23831,7 +23831,7 @@ kinetics = Arrhenius(A=(0.00225,'cm^3/(mol*s)'), n=4.34, Ea=(123.01,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CdCdCs """, @@ -23844,7 +23844,7 @@ kinetics = Arrhenius(A=(0.0104,'cm^3/(mol*s)'), n=4.34, Ea=(119.453,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/Ct """, @@ -23857,7 +23857,7 @@ kinetics = Arrhenius(A=(0.0034,'cm^3/(mol*s)'), n=4.34, Ea=(106.608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CtCs """, @@ -23870,7 +23870,7 @@ kinetics = Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(104.474,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CtCs2 """, @@ -23883,7 +23883,7 @@ kinetics = Arrhenius(A=(0.0153,'cm^3/(mol*s)'), n=4.34, Ea=(97.4872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CtCt """, @@ -23896,7 +23896,7 @@ kinetics = Arrhenius(A=(0.000613,'cm^3/(mol*s)'), n=4.34, Ea=(101.253,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CtCtCs """, @@ -23909,7 +23909,7 @@ kinetics = Arrhenius(A=(0.0189,'cm^3/(mol*s)'), n=4.34, Ea=(113.646,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/Cb """, @@ -23922,7 +23922,7 @@ kinetics = Arrhenius(A=(0.00792,'cm^3/(mol*s)'), n=4.34, Ea=(102.7,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CbCs """, @@ -23935,7 +23935,7 @@ kinetics = Arrhenius(A=(0.000387,'cm^3/(mol*s)'), n=4.34, Ea=(104.307,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CbCs2 """, @@ -23948,7 +23948,7 @@ kinetics = Arrhenius(A=(0.00455,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_rad/Cd """, @@ -23961,7 +23961,7 @@ kinetics = Arrhenius(A=(0.0126,'cm^3/(mol*s)'), n=4.34, Ea=(4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;Cb_rad """, @@ -23974,7 +23974,7 @@ kinetics = Arrhenius(A=(0.00107,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_rad/Ct """, @@ -23987,7 +23987,7 @@ kinetics = Arrhenius(A=(0.00353,'cm^3/(mol*s)'), n=4.34, Ea=(94.8094,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/S """, @@ -24000,7 +24000,7 @@ kinetics = Arrhenius(A=(0.00985,'cm^3/(mol*s)'), n=4.34, Ea=(82.9269,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CsS """, @@ -24013,7 +24013,7 @@ kinetics = Arrhenius(A=(0.00569,'cm^3/(mol*s)'), n=4.34, Ea=(72.8434,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/Cs2S """, @@ -24026,7 +24026,7 @@ kinetics = Arrhenius(A=(0.0205,'cm^3/(mol*s)'), n=4.34, Ea=(96.6504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/CS """, @@ -24039,7 +24039,7 @@ kinetics = Arrhenius(A=(0.0317,'cm^3/(mol*s)'), n=4.34, Ea=(107.947,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CSCs """, @@ -24052,7 +24052,7 @@ kinetics = Arrhenius(A=(0.0146,'cm^3/(mol*s)'), n=4.34, Ea=(117.57,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CSCs2 """, @@ -24065,7 +24065,7 @@ kinetics = Arrhenius(A=(0.0161,'cm^3/(mol*s)'), n=4.34, Ea=(17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_rad/NonDeS """, @@ -24078,7 +24078,7 @@ kinetics = Arrhenius(A=(0.0394,'cm^3/(mol*s)'), n=4.34, Ea=(80.3328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_rad/CS """, @@ -24091,7 +24091,7 @@ kinetics = Arrhenius(A=(0.0468,'cm^3/(mol*s)'), n=4.34, Ea=(129.286,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CdS """, @@ -24104,7 +24104,7 @@ kinetics = Arrhenius(A=(0.00599,'cm^3/(mol*s)'), n=4.34, Ea=(124.809,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CdCsS """, @@ -24117,7 +24117,7 @@ kinetics = Arrhenius(A=(0.307,'cm^3/(mol*s)'), n=4.34, Ea=(177.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CSS """, @@ -24130,7 +24130,7 @@ kinetics = Arrhenius(A=(0.0811,'cm^3/(mol*s)'), n=4.34, Ea=(176.021,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CSCsS """, @@ -24143,7 +24143,7 @@ kinetics = Arrhenius(A=(0.0238,'cm^3/(mol*s)'), n=4.34, Ea=(112.801,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CtS """, @@ -24156,7 +24156,7 @@ kinetics = Arrhenius(A=(0.00931,'cm^3/(mol*s)'), n=4.34, Ea=(108.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CtCsS """, @@ -24169,7 +24169,7 @@ kinetics = Arrhenius(A=(0.0112,'cm^3/(mol*s)'), n=4.34, Ea=(116.775,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CbS """, @@ -24182,7 +24182,7 @@ kinetics = Arrhenius(A=(0.00403,'cm^3/(mol*s)'), n=4.34, Ea=(105.897,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CbCsS """, @@ -24195,7 +24195,7 @@ kinetics = Arrhenius(A=(0.034,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;CS_pri_rad """, @@ -24208,7 +24208,7 @@ kinetics = Arrhenius(A=(0.0216,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;CS_rad/Cs """, @@ -24221,7 +24221,7 @@ kinetics = Arrhenius(A=(0.023,'cm^3/(mol*s)'), n=4.34, Ea=(93.4287,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_Cdd_rad/H """, @@ -24234,7 +24234,7 @@ kinetics = Arrhenius(A=(0.0391,'cm^3/(mol*s)'), n=4.34, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;CS_rad/S """, @@ -24247,7 +24247,7 @@ kinetics = Arrhenius(A=(0.0142,'cm^3/(mol*s)'), n=4.34, Ea=(75.312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;CS_rad/Cd """, @@ -24260,7 +24260,7 @@ kinetics = Arrhenius(A=(0.0398,'cm^3/(mol*s)'), n=4.34, Ea=(90.3744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeC;CS_rad/Ct """, @@ -24273,7 +24273,7 @@ kinetics = Arrhenius(A=(0.73,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;H_rad """, @@ -24286,7 +24286,7 @@ kinetics = Arrhenius(A=(0.01728,'cm^3/(mol*s)'), n=4.34, Ea=(41.1287,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_methyl """, @@ -24299,7 +24299,7 @@ kinetics = Arrhenius(A=(0.00296,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/Cs """, @@ -24312,7 +24312,7 @@ kinetics = Arrhenius(A=(0.00418,'cm^3/(mol*s)'), n=4.34, Ea=(43.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/NonDeC """, @@ -24325,7 +24325,7 @@ kinetics = Arrhenius(A=(0.00514,'cm^3/(mol*s)'), n=4.34, Ea=(43.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/Cs3 """, @@ -24338,7 +24338,7 @@ kinetics = Arrhenius(A=(0.0936,'cm^3/(mol*s)'), n=4.34, Ea=(87.864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/Cd """, @@ -24351,7 +24351,7 @@ kinetics = Arrhenius(A=(0.0354,'cm^3/(mol*s)'), n=4.34, Ea=(95.3952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CdCs """, @@ -24364,7 +24364,7 @@ kinetics = Arrhenius(A=(0.00672,'cm^3/(mol*s)'), n=4.34, Ea=(97.4872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CdCs2 """, @@ -24377,7 +24377,7 @@ kinetics = Arrhenius(A=(0.1412,'cm^3/(mol*s)'), n=4.34, Ea=(130.122,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CdCd """, @@ -24390,7 +24390,7 @@ kinetics = Arrhenius(A=(0.00772,'cm^3/(mol*s)'), n=4.34, Ea=(131.796,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CdCdCs """, @@ -24403,7 +24403,7 @@ kinetics = Arrhenius(A=(0.0238,'cm^3/(mol*s)'), n=4.34, Ea=(73.3874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/Ct """, @@ -24416,7 +24416,7 @@ kinetics = Arrhenius(A=(0.0096,'cm^3/(mol*s)'), n=4.34, Ea=(78.6592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CtCs """, @@ -24429,7 +24429,7 @@ kinetics = Arrhenius(A=(0.0044,'cm^3/(mol*s)'), n=4.34, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CtCs2 """, @@ -24442,7 +24442,7 @@ kinetics = Arrhenius(A=(0.0428,'cm^3/(mol*s)'), n=4.34, Ea=(105.855,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CtCt """, @@ -24455,7 +24455,7 @@ kinetics = Arrhenius(A=(0.0021,'cm^3/(mol*s)'), n=4.34, Ea=(110.458,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CtCtCs """, @@ -24468,7 +24468,7 @@ kinetics = Arrhenius(A=(0.0434,'cm^3/(mol*s)'), n=4.34, Ea=(79.0776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/Cb """, @@ -24481,7 +24481,7 @@ kinetics = Arrhenius(A=(0.0224,'cm^3/(mol*s)'), n=4.34, Ea=(82.8432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CbCs """, @@ -24494,7 +24494,7 @@ kinetics = Arrhenius(A=(0.001336,'cm^3/(mol*s)'), n=4.34, Ea=(81.1696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CbCs2 """, @@ -24507,7 +24507,7 @@ kinetics = Arrhenius(A=(0.01864,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;Cd_pri_rad """, @@ -24520,7 +24520,7 @@ kinetics = Arrhenius(A=(0.01284,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;Cd_rad/NonDeC """, @@ -24533,7 +24533,7 @@ kinetics = Arrhenius(A=(0.0238,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;Cb_rad """, @@ -24546,7 +24546,7 @@ kinetics = Arrhenius(A=(0.00202,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;Cd_rad/Ct """, @@ -24559,7 +24559,7 @@ kinetics = Arrhenius(A=(0.00692,'cm^3/(mol*s)'), n=4.34, Ea=(56.484,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/S """, @@ -24572,7 +24572,7 @@ kinetics = Arrhenius(A=(0.0236,'cm^3/(mol*s)'), n=4.34, Ea=(56.484,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CsS """, @@ -24585,7 +24585,7 @@ kinetics = Arrhenius(A=(0.01672,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/Cs2S """, @@ -24598,7 +24598,7 @@ kinetics = Arrhenius(A=(0.0566,'cm^3/(mol*s)'), n=4.34, Ea=(102.508,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/CS """, @@ -24611,7 +24611,7 @@ kinetics = Arrhenius(A=(0.1072,'cm^3/(mol*s)'), n=4.34, Ea=(115.06,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CSCs """, @@ -24624,7 +24624,7 @@ kinetics = Arrhenius(A=(0.0602,'cm^3/(mol*s)'), n=4.34, Ea=(125.102,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CSCs2 """, @@ -24637,7 +24637,7 @@ kinetics = Arrhenius(A=(0.0444,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;Cd_rad/NonDeS """, @@ -24650,7 +24650,7 @@ kinetics = Arrhenius(A=(0.0744,'cm^3/(mol*s)'), n=4.34, Ea=(79.496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;Cd_rad/CS """, @@ -24663,7 +24663,7 @@ kinetics = Arrhenius(A=(0.1118,'cm^3/(mol*s)'), n=4.34, Ea=(103.345,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CdS """, @@ -24676,7 +24676,7 @@ kinetics = Arrhenius(A=(0.01752,'cm^3/(mol*s)'), n=4.34, Ea=(102.926,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CdCsS """, @@ -24689,7 +24689,7 @@ kinetics = Arrhenius(A=(0.88,'cm^3/(mol*s)'), n=4.34, Ea=(143.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CSS """, @@ -24702,7 +24702,7 @@ kinetics = Arrhenius(A=(0.284,'cm^3/(mol*s)'), n=4.34, Ea=(148.532,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CSCsS """, @@ -24715,7 +24715,7 @@ kinetics = Arrhenius(A=(0.0568,'cm^3/(mol*s)'), n=4.34, Ea=(94.9768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CtS """, @@ -24728,7 +24728,7 @@ kinetics = Arrhenius(A=(0.0272,'cm^3/(mol*s)'), n=4.34, Ea=(98.324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CtCsS """, @@ -24741,7 +24741,7 @@ kinetics = Arrhenius(A=(0.0268,'cm^3/(mol*s)'), n=4.34, Ea=(93.7216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CbS """, @@ -24754,7 +24754,7 @@ kinetics = Arrhenius(A=(0.01178,'cm^3/(mol*s)'), n=4.34, Ea=(89.956,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CbCsS """, @@ -24767,7 +24767,7 @@ kinetics = Arrhenius(A=(0.0642,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;CS_pri_rad """, @@ -24780,7 +24780,7 @@ kinetics = Arrhenius(A=(0.05,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;CS_rad/Cs """, @@ -24793,7 +24793,7 @@ kinetics = Arrhenius(A=(0.0766,'cm^3/(mol*s)'), n=4.34, Ea=(73.22,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;CS_rad/S """, @@ -24806,7 +24806,7 @@ kinetics = Arrhenius(A=(0.053,'cm^3/(mol*s)'), n=4.34, Ea=(76.9856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;Cd_Cdd_rad/H """, @@ -24819,7 +24819,7 @@ kinetics = Arrhenius(A=(0.027,'cm^3/(mol*s)'), n=4.34, Ea=(74.4752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;CS_rad/Cd """, @@ -24832,7 +24832,7 @@ kinetics = Arrhenius(A=(0.0752,'cm^3/(mol*s)'), n=4.34, Ea=(89.5376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Cd;CS_rad/Ct """, @@ -24845,7 +24845,7 @@ kinetics = Arrhenius(A=(0.063,'cm^3/(mol*s)'), n=4.34, Ea=(102.006,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_methyl """, @@ -24858,7 +24858,7 @@ kinetics = Arrhenius(A=(0.01524,'cm^3/(mol*s)'), n=4.34, Ea=(74.3497,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H/NonDeC """, @@ -24871,7 +24871,7 @@ kinetics = Arrhenius(A=(0.01866,'cm^3/(mol*s)'), n=4.34, Ea=(69.831,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/Cs3 """, @@ -24884,7 +24884,7 @@ kinetics = Arrhenius(A=(0.3408,'cm^3/(mol*s)'), n=4.34, Ea=(139.285,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H2/Cd """, @@ -24897,7 +24897,7 @@ kinetics = Arrhenius(A=(0.129,'cm^3/(mol*s)'), n=4.34, Ea=(127.403,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H/CdCs """, @@ -24910,7 +24910,7 @@ kinetics = Arrhenius(A=(0.02442,'cm^3/(mol*s)'), n=4.34, Ea=(122.884,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/CdCs2 """, @@ -24923,7 +24923,7 @@ kinetics = Arrhenius(A=(0.5142,'cm^3/(mol*s)'), n=4.34, Ea=(165.603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H/CdCd """, @@ -24936,7 +24936,7 @@ kinetics = Arrhenius(A=(0.02808,'cm^3/(mol*s)'), n=4.34, Ea=(150.206,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/CdCdCs """, @@ -24949,7 +24949,7 @@ kinetics = Arrhenius(A=(0.087,'cm^3/(mol*s)'), n=4.34, Ea=(134.265,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H2/Ct """, @@ -24962,7 +24962,7 @@ kinetics = Arrhenius(A=(0.03492,'cm^3/(mol*s)'), n=4.34, Ea=(121.42,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H/CtCs """, @@ -24975,7 +24975,7 @@ kinetics = Arrhenius(A=(0.01602,'cm^3/(mol*s)'), n=4.34, Ea=(119.286,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/CtCs2 """, @@ -24988,7 +24988,7 @@ kinetics = Arrhenius(A=(0.156,'cm^3/(mol*s)'), n=4.34, Ea=(124.265,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H/CtCt """, @@ -25001,7 +25001,7 @@ kinetics = Arrhenius(A=(0.00768,'cm^3/(mol*s)'), n=4.34, Ea=(128.867,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/CtCtCs """, @@ -25014,7 +25014,7 @@ kinetics = Arrhenius(A=(0.1578,'cm^3/(mol*s)'), n=4.34, Ea=(128.457,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H2/Cb """, @@ -25027,7 +25027,7 @@ kinetics = Arrhenius(A=(0.081,'cm^3/(mol*s)'), n=4.34, Ea=(117.512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H/CbCs """, @@ -25040,7 +25040,7 @@ kinetics = Arrhenius(A=(0.004866,'cm^3/(mol*s)'), n=4.34, Ea=(119.118,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/CbCs2 """, @@ -25053,7 +25053,7 @@ kinetics = Arrhenius(A=(0.0678,'cm^3/(mol*s)'), n=4.34, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;Cd_pri_rad """, @@ -25066,7 +25066,7 @@ kinetics = Arrhenius(A=(0.0468,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;Cd_rad/NonDeC """, @@ -25079,7 +25079,7 @@ kinetics = Arrhenius(A=(0.03132,'cm^3/(mol*s)'), n=4.34, Ea=(65.6888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;Cd_rad/Cd """, @@ -25092,7 +25092,7 @@ kinetics = Arrhenius(A=(0.1926,'cm^3/(mol*s)'), n=4.34, Ea=(108.24,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;Cd_Cdd_rad/H """, @@ -25105,7 +25105,7 @@ kinetics = Arrhenius(A=(0.02514,'cm^3/(mol*s)'), n=4.34, Ea=(109.621,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H2/S """, @@ -25118,7 +25118,7 @@ kinetics = Arrhenius(A=(0.0858,'cm^3/(mol*s)'), n=4.34, Ea=(97.7382,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H/CsS """, @@ -25131,7 +25131,7 @@ kinetics = Arrhenius(A=(0.0606,'cm^3/(mol*s)'), n=4.34, Ea=(87.6548,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/Cs2S """, @@ -25144,7 +25144,7 @@ kinetics = Arrhenius(A=(0.2058,'cm^3/(mol*s)'), n=4.34, Ea=(120.918,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H2/CS """, @@ -25157,7 +25157,7 @@ kinetics = Arrhenius(A=(0.3906,'cm^3/(mol*s)'), n=4.34, Ea=(133.051,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H/CSCs """, @@ -25170,7 +25170,7 @@ kinetics = Arrhenius(A=(0.2196,'cm^3/(mol*s)'), n=4.34, Ea=(143.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/CSCs2 """, @@ -25183,7 +25183,7 @@ kinetics = Arrhenius(A=(0.162,'cm^3/(mol*s)'), n=4.34, Ea=(42.2584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;Cd_rad/NonDeS """, @@ -25196,7 +25196,7 @@ kinetics = Arrhenius(A=(0.2712,'cm^3/(mol*s)'), n=4.34, Ea=(97.9056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;Cd_rad/CS """, @@ -25209,7 +25209,7 @@ kinetics = Arrhenius(A=(0.4068,'cm^3/(mol*s)'), n=4.34, Ea=(144.097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H/CdS """, @@ -25222,7 +25222,7 @@ kinetics = Arrhenius(A=(0.0636,'cm^3/(mol*s)'), n=4.34, Ea=(139.62,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/CdCsS """, @@ -25235,7 +25235,7 @@ kinetics = Arrhenius(A=(3.204,'cm^3/(mol*s)'), n=4.34, Ea=(192.087,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H/CSS """, @@ -25248,7 +25248,7 @@ kinetics = Arrhenius(A=(1.038,'cm^3/(mol*s)'), n=4.34, Ea=(190.832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/CSCsS """, @@ -25261,7 +25261,7 @@ kinetics = Arrhenius(A=(0.2064,'cm^3/(mol*s)'), n=4.34, Ea=(127.612,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H/CtS """, @@ -25274,7 +25274,7 @@ kinetics = Arrhenius(A=(0.099,'cm^3/(mol*s)'), n=4.34, Ea=(123.01,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/CtCsS """, @@ -25287,7 +25287,7 @@ kinetics = Arrhenius(A=(0.0978,'cm^3/(mol*s)'), n=4.34, Ea=(131.587,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/H/CbS """, @@ -25300,7 +25300,7 @@ kinetics = Arrhenius(A=(0.0429,'cm^3/(mol*s)'), n=4.34, Ea=(120.708,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;C_rad/CbCsS """, @@ -25313,7 +25313,7 @@ kinetics = Arrhenius(A=(0.234,'cm^3/(mol*s)'), n=4.34, Ea=(82.0064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;CS_pri_rad """, @@ -25326,7 +25326,7 @@ kinetics = Arrhenius(A=(0.1818,'cm^3/(mol*s)'), n=4.34, Ea=(80.7512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;CS_rad/Cs """, @@ -25339,7 +25339,7 @@ kinetics = Arrhenius(A=(0.2784,'cm^3/(mol*s)'), n=4.34, Ea=(91.6296,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;CS_rad/S """, @@ -25352,7 +25352,7 @@ kinetics = Arrhenius(A=(0.0978,'cm^3/(mol*s)'), n=4.34, Ea=(92.8848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;CS_rad/Cd """, @@ -25365,7 +25365,7 @@ kinetics = Arrhenius(A=(0.2742,'cm^3/(mol*s)'), n=4.34, Ea=(107.947,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;CS_rad/Ct """, @@ -25378,7 +25378,7 @@ kinetics = Arrhenius(A=(0.00738,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;Cd_rad/Ct """, @@ -25391,7 +25391,7 @@ kinetics = Arrhenius(A=(6.52,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;H_rad """, @@ -25404,7 +25404,7 @@ kinetics = Arrhenius(A=(0.00698,'cm^3/(mol*s)'), n=4.34, Ea=(79.6215,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_methyl """, @@ -25417,7 +25417,7 @@ kinetics = Arrhenius(A=(0.0012,'cm^3/(mol*s)'), n=4.34, Ea=(62.9274,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/Cs """, @@ -25430,7 +25430,7 @@ kinetics = Arrhenius(A=(0.00169,'cm^3/(mol*s)'), n=4.34, Ea=(51.9653,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/NonDeC """, @@ -25443,7 +25443,7 @@ kinetics = Arrhenius(A=(0.00207,'cm^3/(mol*s)'), n=4.34, Ea=(47.4466,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/Cs3 """, @@ -25456,7 +25456,7 @@ kinetics = Arrhenius(A=(0.0378,'cm^3/(mol*s)'), n=4.34, Ea=(116.901,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/Cd """, @@ -25469,7 +25469,7 @@ kinetics = Arrhenius(A=(0.0143,'cm^3/(mol*s)'), n=4.34, Ea=(105.018,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CdCs """, @@ -25482,7 +25482,7 @@ kinetics = Arrhenius(A=(0.00271,'cm^3/(mol*s)'), n=4.34, Ea=(100.5,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CdCs2 """, @@ -25495,7 +25495,7 @@ kinetics = Arrhenius(A=(0.057,'cm^3/(mol*s)'), n=4.34, Ea=(143.218,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CdCd """, @@ -25508,7 +25508,7 @@ kinetics = Arrhenius(A=(0.00312,'cm^3/(mol*s)'), n=4.34, Ea=(122.173,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CdCdCs """, @@ -25521,7 +25521,7 @@ kinetics = Arrhenius(A=(0.00965,'cm^3/(mol*s)'), n=4.34, Ea=(111.88,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/Ct """, @@ -25534,7 +25534,7 @@ kinetics = Arrhenius(A=(0.00388,'cm^3/(mol*s)'), n=4.34, Ea=(99.0353,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CtCs """, @@ -25547,7 +25547,7 @@ kinetics = Arrhenius(A=(0.00178,'cm^3/(mol*s)'), n=4.34, Ea=(96.9014,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CtCs2 """, @@ -25560,7 +25560,7 @@ kinetics = Arrhenius(A=(0.0173,'cm^3/(mol*s)'), n=4.34, Ea=(96.232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CtCt """, @@ -25573,7 +25573,7 @@ kinetics = Arrhenius(A=(0.000851,'cm^3/(mol*s)'), n=4.34, Ea=(100.834,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CtCtCs """, @@ -25586,7 +25586,7 @@ kinetics = Arrhenius(A=(0.0175,'cm^3/(mol*s)'), n=4.34, Ea=(106.073,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/Cb """, @@ -25599,7 +25599,7 @@ kinetics = Arrhenius(A=(0.00901,'cm^3/(mol*s)'), n=4.34, Ea=(95.1274,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CbCs """, @@ -25612,7 +25612,7 @@ kinetics = Arrhenius(A=(0.00054,'cm^3/(mol*s)'), n=4.34, Ea=(96.7341,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CbCs2 """, @@ -25625,7 +25625,7 @@ kinetics = Arrhenius(A=(0.00753,'cm^3/(mol*s)'), n=4.34, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;Cd_pri_rad """, @@ -25638,7 +25638,7 @@ kinetics = Arrhenius(A=(0.00519,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;Cd_rad/NonDeC """, @@ -25651,7 +25651,7 @@ kinetics = Arrhenius(A=(0.00347,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;Cd_rad/Cd """, @@ -25664,7 +25664,7 @@ kinetics = Arrhenius(A=(0.00958,'cm^3/(mol*s)'), n=4.34, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;Cb_rad """, @@ -25677,7 +25677,7 @@ kinetics = Arrhenius(A=(0.0214,'cm^3/(mol*s)'), n=4.34, Ea=(85.8557,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;Cd_Cdd_rad/H """, @@ -25690,7 +25690,7 @@ kinetics = Arrhenius(A=(0.1548,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_methyl """, @@ -25703,7 +25703,7 @@ kinetics = Arrhenius(A=(0.00279,'cm^3/(mol*s)'), n=4.34, Ea=(87.2364,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/S """, @@ -25716,7 +25716,7 @@ kinetics = Arrhenius(A=(0.0218,'cm^3/(mol*s)'), n=4.34, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/Cs """, @@ -25729,7 +25729,7 @@ kinetics = Arrhenius(A=(0.00955,'cm^3/(mol*s)'), n=4.34, Ea=(75.3538,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CsS """, @@ -25742,7 +25742,7 @@ kinetics = Arrhenius(A=(0.02524,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/NonDeC """, @@ -25755,7 +25755,7 @@ kinetics = Arrhenius(A=(0.00675,'cm^3/(mol*s)'), n=4.34, Ea=(65.2704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/Cs2S """, @@ -25768,7 +25768,7 @@ kinetics = Arrhenius(A=(0.0254,'cm^3/(mol*s)'), n=4.34, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/Cs3 """, @@ -25781,7 +25781,7 @@ kinetics = Arrhenius(A=(0.0228,'cm^3/(mol*s)'), n=4.34, Ea=(92.8848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/CS """, @@ -25794,7 +25794,7 @@ kinetics = Arrhenius(A=(0.2176,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/Cd """, @@ -25807,7 +25807,7 @@ kinetics = Arrhenius(A=(0.0433,'cm^3/(mol*s)'), n=4.34, Ea=(105.018,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CSCs """, @@ -25820,7 +25820,7 @@ kinetics = Arrhenius(A=(0.0676,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CdCs """, @@ -25833,7 +25833,7 @@ kinetics = Arrhenius(A=(0.0243,'cm^3/(mol*s)'), n=4.34, Ea=(115.478,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CSCs2 """, @@ -25846,7 +25846,7 @@ kinetics = Arrhenius(A=(0.01052,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CdCs2 """, @@ -25859,7 +25859,7 @@ kinetics = Arrhenius(A=(0.0179,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;Cd_rad/NonDeS """, @@ -25872,7 +25872,7 @@ kinetics = Arrhenius(A=(0.0852,'cm^3/(mol*s)'), n=4.34, Ea=(86.1904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CdCd """, @@ -25885,7 +25885,7 @@ kinetics = Arrhenius(A=(0.0301,'cm^3/(mol*s)'), n=4.34, Ea=(69.8728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;Cd_rad/CS """, @@ -25898,7 +25898,7 @@ kinetics = Arrhenius(A=(0.003812,'cm^3/(mol*s)'), n=4.34, Ea=(83.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CdCdCs """, @@ -25911,7 +25911,7 @@ kinetics = Arrhenius(A=(0.0452,'cm^3/(mol*s)'), n=4.34, Ea=(121.713,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CdS """, @@ -25924,7 +25924,7 @@ kinetics = Arrhenius(A=(0.0556,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/Ct """, @@ -25937,7 +25937,7 @@ kinetics = Arrhenius(A=(0.00708,'cm^3/(mol*s)'), n=4.34, Ea=(117.236,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CdCsS """, @@ -25950,7 +25950,7 @@ kinetics = Arrhenius(A=(0.01828,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CtCs """, @@ -25963,7 +25963,7 @@ kinetics = Arrhenius(A=(0.355,'cm^3/(mol*s)'), n=4.34, Ea=(169.703,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CSS """, @@ -25976,7 +25976,7 @@ kinetics = Arrhenius(A=(0.00688,'cm^3/(mol*s)'), n=4.34, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CtCs2 """, @@ -25989,7 +25989,7 @@ kinetics = Arrhenius(A=(0.115,'cm^3/(mol*s)'), n=4.34, Ea=(168.448,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CSCsS """, @@ -26002,7 +26002,7 @@ kinetics = Arrhenius(A=(0.02584,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CtCt """, @@ -26015,7 +26015,7 @@ kinetics = Arrhenius(A=(0.0229,'cm^3/(mol*s)'), n=4.34, Ea=(105.228,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CtS """, @@ -26028,7 +26028,7 @@ kinetics = Arrhenius(A=(0.00104,'cm^3/(mol*s)'), n=4.34, Ea=(61.9232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CtCtCs """, @@ -26041,7 +26041,7 @@ kinetics = Arrhenius(A=(0.011,'cm^3/(mol*s)'), n=4.34, Ea=(100.625,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CtCsS """, @@ -26054,7 +26054,7 @@ kinetics = Arrhenius(A=(0.1008,'cm^3/(mol*s)'), n=4.34, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/Cb """, @@ -26067,7 +26067,7 @@ kinetics = Arrhenius(A=(0.0108,'cm^3/(mol*s)'), n=4.34, Ea=(109.202,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CbS """, @@ -26080,7 +26080,7 @@ kinetics = Arrhenius(A=(0.0424,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CbCs """, @@ -26093,7 +26093,7 @@ kinetics = Arrhenius(A=(0.00476,'cm^3/(mol*s)'), n=4.34, Ea=(98.324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CbCsS """, @@ -26106,7 +26106,7 @@ kinetics = Arrhenius(A=(0.002088,'cm^3/(mol*s)'), n=4.34, Ea=(44.3504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CbCs2 """, @@ -26119,7 +26119,7 @@ kinetics = Arrhenius(A=(0.0259,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;CS_pri_rad """, @@ -26132,7 +26132,7 @@ kinetics = Arrhenius(A=(0.1668,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_pri_rad """, @@ -26145,7 +26145,7 @@ kinetics = Arrhenius(A=(0.0202,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;CS_rad/Cs """, @@ -26158,7 +26158,7 @@ kinetics = Arrhenius(A=(0.0944,'cm^3/(mol*s)'), n=4.34, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/NonDeC """, @@ -26171,7 +26171,7 @@ kinetics = Arrhenius(A=(0.0309,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;CS_rad/S """, @@ -26184,7 +26184,7 @@ kinetics = Arrhenius(A=(0.0772,'cm^3/(mol*s)'), n=4.34, Ea=(36.4008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/Cd """, @@ -26197,7 +26197,7 @@ kinetics = Arrhenius(A=(0.0109,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;CS_rad/Cd """, @@ -26210,7 +26210,7 @@ kinetics = Arrhenius(A=(0.2124,'cm^3/(mol*s)'), n=4.34, Ea=(-7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;Cb_rad """, @@ -26223,7 +26223,7 @@ kinetics = Arrhenius(A=(0.0304,'cm^3/(mol*s)'), n=4.34, Ea=(79.9144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;CS_rad/Ct """, @@ -26236,7 +26236,7 @@ kinetics = Arrhenius(A=(0.1668,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;H_rad """, @@ -26249,7 +26249,7 @@ kinetics = Arrhenius(A=(0.01808,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/Ct """, @@ -26262,7 +26262,7 @@ kinetics = Arrhenius(A=(0.00396,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_methyl """, @@ -26275,7 +26275,7 @@ kinetics = Arrhenius(A=(0.0488,'cm^3/(mol*s)'), n=4.34, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/S """, @@ -26288,7 +26288,7 @@ kinetics = Arrhenius(A=(0.000654,'cm^3/(mol*s)'), n=4.34, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H2/Cs """, @@ -26301,7 +26301,7 @@ kinetics = Arrhenius(A=(0.1372,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CsS """, @@ -26314,7 +26314,7 @@ kinetics = Arrhenius(A=(0.000888,'cm^3/(mol*s)'), n=4.34, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H/NonDeC """, @@ -26327,7 +26327,7 @@ kinetics = Arrhenius(A=(0.0796,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/Cs2S """, @@ -26340,7 +26340,7 @@ kinetics = Arrhenius(A=(0.00105,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/Cs3 """, @@ -26353,7 +26353,7 @@ kinetics = Arrhenius(A=(0.078,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/CS """, @@ -26366,7 +26366,7 @@ kinetics = Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(65.6888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H2/Cd """, @@ -26379,7 +26379,7 @@ kinetics = Arrhenius(A=(0.1216,'cm^3/(mol*s)'), n=4.34, Ea=(72.3832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CSCs """, @@ -26392,7 +26392,7 @@ kinetics = Arrhenius(A=(0.00618,'cm^3/(mol*s)'), n=4.34, Ea=(69.8728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H/CdCs """, @@ -26405,7 +26405,7 @@ kinetics = Arrhenius(A=(0.056,'cm^3/(mol*s)'), n=4.34, Ea=(77.8224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CSCs2 """, @@ -26418,7 +26418,7 @@ kinetics = Arrhenius(A=(0.001128,'cm^3/(mol*s)'), n=4.34, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/CdCs2 """, @@ -26431,7 +26431,7 @@ kinetics = Arrhenius(A=(0.0616,'cm^3/(mol*s)'), n=4.34, Ea=(-13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/NonDeS """, @@ -26444,7 +26444,7 @@ kinetics = Arrhenius(A=(0.02019,'cm^3/(mol*s)'), n=4.34, Ea=(95.8136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H/CdCd """, @@ -26457,7 +26457,7 @@ kinetics = Arrhenius(A=(0.668,'cm^3/(mol*s)'), n=4.34, Ea=(68.6176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/CS """, @@ -26470,7 +26470,7 @@ kinetics = Arrhenius(A=(0.001065,'cm^3/(mol*s)'), n=4.34, Ea=(94.9768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/CdCdCs """, @@ -26483,7 +26483,7 @@ kinetics = Arrhenius(A=(0.2056,'cm^3/(mol*s)'), n=4.34, Ea=(64.0152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CdS """, @@ -26496,7 +26496,7 @@ kinetics = Arrhenius(A=(0.00432,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H2/Ct """, @@ -26509,7 +26509,7 @@ kinetics = Arrhenius(A=(0.0264,'cm^3/(mol*s)'), n=4.34, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CdCsS """, @@ -26522,7 +26522,7 @@ kinetics = Arrhenius(A=(0.001674,'cm^3/(mol*s)'), n=4.34, Ea=(53.1368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H/CtCs """, @@ -26535,7 +26535,7 @@ kinetics = Arrhenius(A=(0.964,'cm^3/(mol*s)'), n=4.34, Ea=(93.3032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CSS """, @@ -26548,7 +26548,7 @@ kinetics = Arrhenius(A=(0.000741,'cm^3/(mol*s)'), n=4.34, Ea=(53.5552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/CtCs2 """, @@ -26561,7 +26561,7 @@ kinetics = Arrhenius(A=(0.2556,'cm^3/(mol*s)'), n=4.34, Ea=(94.5584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CSCsS """, @@ -26574,7 +26574,7 @@ kinetics = Arrhenius(A=(0.00612,'cm^3/(mol*s)'), n=4.34, Ea=(71.9648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H/CtCt """, @@ -26587,7 +26587,7 @@ kinetics = Arrhenius(A=(0.1044,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CtS """, @@ -26600,7 +26600,7 @@ kinetics = Arrhenius(A=(0.0002907,'cm^3/(mol*s)'), n=4.34, Ea=(73.22,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/CtCtCs """, @@ -26613,7 +26613,7 @@ kinetics = Arrhenius(A=(0.0412,'cm^3/(mol*s)'), n=4.34, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CtCsS """, @@ -26626,7 +26626,7 @@ kinetics = Arrhenius(A=(0.00786,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H2/Cb """, @@ -26639,7 +26639,7 @@ kinetics = Arrhenius(A=(0.0492,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CbS """, @@ -26652,7 +26652,7 @@ kinetics = Arrhenius(A=(0.0039,'cm^3/(mol*s)'), n=4.34, Ea=(57.3208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H/CbCs """, @@ -26665,7 +26665,7 @@ kinetics = Arrhenius(A=(0.01776,'cm^3/(mol*s)'), n=4.34, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CbCsS """, @@ -26678,7 +26678,7 @@ kinetics = Arrhenius(A=(0.0002244,'cm^3/(mol*s)'), n=4.34, Ea=(52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/CbCs2 """, @@ -26691,7 +26691,7 @@ kinetics = Arrhenius(A=(0.576,'cm^3/(mol*s)'), n=4.34, Ea=(52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;CS_pri_rad """, @@ -26704,7 +26704,7 @@ kinetics = Arrhenius(A=(0.00426,'cm^3/(mol*s)'), n=4.34, Ea=(4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;Cd_pri_rad """, @@ -26717,7 +26717,7 @@ kinetics = Arrhenius(A=(0.3672,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;CS_rad/Cs """, @@ -26730,7 +26730,7 @@ kinetics = Arrhenius(A=(0.002832,'cm^3/(mol*s)'), n=4.34, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;Cd_rad/NonDeC """, @@ -26743,7 +26743,7 @@ kinetics = Arrhenius(A=(0.544,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;CS_rad/S """, @@ -26756,7 +26756,7 @@ kinetics = Arrhenius(A=(0.001968,'cm^3/(mol*s)'), n=4.34, Ea=(36.4008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;Cd_rad/Cd """, @@ -26769,7 +26769,7 @@ kinetics = Arrhenius(A=(0.2412,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;CS_rad/Cd """, @@ -26782,7 +26782,7 @@ kinetics = Arrhenius(A=(0.00543,'cm^3/(mol*s)'), n=4.34, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;Cb_rad """, @@ -26795,7 +26795,7 @@ kinetics = Arrhenius(A=(0.676,'cm^3/(mol*s)'), n=4.34, Ea=(78.6592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd_Cdd/H2;CS_rad/Ct """, @@ -26808,7 +26808,7 @@ kinetics = Arrhenius(A=(0.00957,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;Cd_Cdd_rad/H """, @@ -26821,7 +26821,7 @@ kinetics = Arrhenius(A=(0.295,'cm^3/(mol*s)'), n=4.34, Ea=(18.1586,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/Ct;H_rad """, @@ -26834,7 +26834,7 @@ kinetics = Arrhenius(A=(0.001371,'cm^3/(mol*s)'), n=4.34, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H/CsS """, @@ -26847,7 +26847,7 @@ kinetics = Arrhenius(A=(0.000933,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/Cs2S """, @@ -26860,7 +26860,7 @@ kinetics = Arrhenius(A=(0.00309,'cm^3/(mol*s)'), n=4.34, Ea=(75.7304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H2/CS """, @@ -26873,7 +26873,7 @@ kinetics = Arrhenius(A=(0.00564,'cm^3/(mol*s)'), n=4.34, Ea=(84.9352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H/CSCs """, @@ -26886,7 +26886,7 @@ kinetics = Arrhenius(A=(0.00306,'cm^3/(mol*s)'), n=4.34, Ea=(92.048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/CSCs2 """, @@ -26899,7 +26899,7 @@ kinetics = Arrhenius(A=(0.002421,'cm^3/(mol*s)'), n=4.34, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;Cd_rad/NonDeS """, @@ -26912,7 +26912,7 @@ kinetics = Arrhenius(A=(0.01704,'cm^3/(mol*s)'), n=4.34, Ea=(68.6176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;Cd_rad/CS """, @@ -26925,7 +26925,7 @@ kinetics = Arrhenius(A=(0.00531,'cm^3/(mol*s)'), n=4.34, Ea=(71.9648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H/CdS """, @@ -26938,7 +26938,7 @@ kinetics = Arrhenius(A=(0.000804,'cm^3/(mol*s)'), n=4.34, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/CdCsS """, @@ -26951,7 +26951,7 @@ kinetics = Arrhenius(A=(0.0126,'cm^3/(mol*s)'), n=4.34, Ea=(107.11,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H/CSS """, @@ -26964,7 +26964,7 @@ kinetics = Arrhenius(A=(0.00393,'cm^3/(mol*s)'), n=4.34, Ea=(110.039,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/CSCsS """, @@ -26977,7 +26977,7 @@ kinetics = Arrhenius(A=(0.002697,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H/CtS """, @@ -26990,7 +26990,7 @@ kinetics = Arrhenius(A=(0.001248,'cm^3/(mol*s)'), n=4.34, Ea=(64.0152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/CtCsS """, @@ -27003,7 +27003,7 @@ kinetics = Arrhenius(A=(0.001275,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/H/CbS """, @@ -27016,7 +27016,7 @@ kinetics = Arrhenius(A=(0.00054,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;C_rad/CbCsS """, @@ -27029,7 +27029,7 @@ kinetics = Arrhenius(A=(0.01467,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;CS_pri_rad """, @@ -27042,7 +27042,7 @@ kinetics = Arrhenius(A=(0.01101,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;CS_rad/Cs """, @@ -27055,7 +27055,7 @@ kinetics = Arrhenius(A=(0.00459,'cm^3/(mol*s)'), n=4.34, Ea=(53.5552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;CS_rad/S """, @@ -27068,7 +27068,7 @@ kinetics = Arrhenius(A=(0.00615,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;CS_rad/Cd """, @@ -27081,7 +27081,7 @@ kinetics = Arrhenius(A=(0.01722,'cm^3/(mol*s)'), n=4.34, Ea=(79.0776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;CS_rad/Ct """, @@ -27094,7 +27094,7 @@ kinetics = Arrhenius(A=(0.262,'cm^3/(mol*s)'), n=4.34, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;H_rad """, @@ -27107,7 +27107,7 @@ kinetics = Arrhenius(A=(0.00618,'cm^3/(mol*s)'), n=4.34, Ea=(17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_methyl """, @@ -27120,7 +27120,7 @@ kinetics = Arrhenius(A=(0.000836,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/Cs """, @@ -27133,7 +27133,7 @@ kinetics = Arrhenius(A=(0.000928,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/NonDeC """, @@ -27146,7 +27146,7 @@ kinetics = Arrhenius(A=(0.000896,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/Cs3 """, @@ -27159,7 +27159,7 @@ kinetics = Arrhenius(A=(0.02176,'cm^3/(mol*s)'), n=4.34, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/Cd """, @@ -27172,7 +27172,7 @@ kinetics = Arrhenius(A=(0.00646,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CdCs """, @@ -27185,7 +27185,7 @@ kinetics = Arrhenius(A=(0.000966,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/CdCs2 """, @@ -27198,7 +27198,7 @@ kinetics = Arrhenius(A=(0.0212,'cm^3/(mol*s)'), n=4.34, Ea=(80.7512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CdCd """, @@ -27211,7 +27211,7 @@ kinetics = Arrhenius(A=(0.000916,'cm^3/(mol*s)'), n=4.34, Ea=(78.6592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/CdCdCs """, @@ -27224,7 +27224,7 @@ kinetics = Arrhenius(A=(0.00554,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/Ct """, @@ -27237,7 +27237,7 @@ kinetics = Arrhenius(A=(0.001754,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CtCs """, @@ -27250,7 +27250,7 @@ kinetics = Arrhenius(A=(0.000634,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/CtCs2 """, @@ -27263,7 +27263,7 @@ kinetics = Arrhenius(A=(0.00646,'cm^3/(mol*s)'), n=4.34, Ea=(56.484,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CtCt """, @@ -27276,7 +27276,7 @@ kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4.34, Ea=(57.3208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/CtCtCs """, @@ -27289,7 +27289,7 @@ kinetics = Arrhenius(A=(0.01008,'cm^3/(mol*s)'), n=4.34, Ea=(46.024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/Cb """, @@ -27302,7 +27302,7 @@ kinetics = Arrhenius(A=(0.00408,'cm^3/(mol*s)'), n=4.34, Ea=(46.024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CbCs """, @@ -27315,7 +27315,7 @@ kinetics = Arrhenius(A=(0.0001922,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/CbCs2 """, @@ -27328,7 +27328,7 @@ kinetics = Arrhenius(A=(0.00666,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;Cd_pri_rad """, @@ -27341,7 +27341,7 @@ kinetics = Arrhenius(A=(0.00362,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/NonDeC """, @@ -27354,7 +27354,7 @@ kinetics = Arrhenius(A=(0.00308,'cm^3/(mol*s)'), n=4.34, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/Cd """, @@ -27367,7 +27367,7 @@ kinetics = Arrhenius(A=(0.00848,'cm^3/(mol*s)'), n=4.34, Ea=(-12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;Cb_rad """, @@ -27380,7 +27380,7 @@ kinetics = Arrhenius(A=(0.0123,'cm^3/(mol*s)'), n=4.34, Ea=(43.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;Cd_Cdd_rad/H """, @@ -27393,7 +27393,7 @@ kinetics = Arrhenius(A=(0.000626,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/S """, @@ -27406,7 +27406,7 @@ kinetics = Arrhenius(A=(0.00094,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/Cs2S """, @@ -27419,7 +27419,7 @@ kinetics = Arrhenius(A=(0.0033,'cm^3/(mol*s)'), n=4.34, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/CS """, @@ -27432,7 +27432,7 @@ kinetics = Arrhenius(A=(0.00492,'cm^3/(mol*s)'), n=4.34, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CSCs """, @@ -27445,7 +27445,7 @@ kinetics = Arrhenius(A=(0.00218,'cm^3/(mol*s)'), n=4.34, Ea=(77.404,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/CSCs2 """, @@ -27458,7 +27458,7 @@ kinetics = Arrhenius(A=(0.0026,'cm^3/(mol*s)'), n=4.34, Ea=(-15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/NonDeS """, @@ -27471,7 +27471,7 @@ kinetics = Arrhenius(A=(0.0266,'cm^3/(mol*s)'), n=4.34, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/CS """, @@ -27484,7 +27484,7 @@ kinetics = Arrhenius(A=(0.00658,'cm^3/(mol*s)'), n=4.34, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CdS """, @@ -27497,7 +27497,7 @@ kinetics = Arrhenius(A=(0.000812,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/CdCsS """, @@ -27510,7 +27510,7 @@ kinetics = Arrhenius(A=(0.013,'cm^3/(mol*s)'), n=4.34, Ea=(94.3492,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CSS """, @@ -27523,7 +27523,7 @@ kinetics = Arrhenius(A=(0.00332,'cm^3/(mol*s)'), n=4.34, Ea=(93.3032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/CSCsS """, @@ -27536,7 +27536,7 @@ kinetics = Arrhenius(A=(0.00334,'cm^3/(mol*s)'), n=4.34, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CtS """, @@ -27549,7 +27549,7 @@ kinetics = Arrhenius(A=(0.00126,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/CtCsS """, @@ -27562,7 +27562,7 @@ kinetics = Arrhenius(A=(0.001576,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CbS """, @@ -27575,7 +27575,7 @@ kinetics = Arrhenius(A=(0.000546,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;C_rad/CbCsS """, @@ -27588,7 +27588,7 @@ kinetics = Arrhenius(A=(0.023,'cm^3/(mol*s)'), n=4.34, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;CS_pri_rad """, @@ -27601,7 +27601,7 @@ kinetics = Arrhenius(A=(0.01406,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;CS_rad/Cs """, @@ -27614,7 +27614,7 @@ kinetics = Arrhenius(A=(0.00694,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;CS_rad/S """, @@ -27627,7 +27627,7 @@ kinetics = Arrhenius(A=(0.00962,'cm^3/(mol*s)'), n=4.34, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;CS_rad/Cd """, @@ -27640,7 +27640,7 @@ kinetics = Arrhenius(A=(0.027,'cm^3/(mol*s)'), n=4.34, Ea=(72.8016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;CS_rad/Ct """, @@ -27653,7 +27653,7 @@ kinetics = Arrhenius(A=(0.0699,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;H_rad """, @@ -27666,7 +27666,7 @@ kinetics = Arrhenius(A=(0.00166,'cm^3/(mol*s)'), n=4.34, Ea=(14.3511,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_methyl """, @@ -27679,7 +27679,7 @@ kinetics = Arrhenius(A=(0.000183,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/Cs """, @@ -27692,7 +27692,7 @@ kinetics = Arrhenius(A=(0.000462,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/S;Cd_rad/Ct """, @@ -27705,7 +27705,7 @@ kinetics = Arrhenius(A=(0.000166,'cm^3/(mol*s)'), n=4.34, Ea=(11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/NonDeC """, @@ -27718,7 +27718,7 @@ kinetics = Arrhenius(A=(0.000131,'cm^3/(mol*s)'), n=4.34, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/Cs3 """, @@ -27731,7 +27731,7 @@ kinetics = Arrhenius(A=(0.00478,'cm^3/(mol*s)'), n=4.34, Ea=(51.6306,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/Cd """, @@ -27744,7 +27744,7 @@ kinetics = Arrhenius(A=(0.00116,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CdCs """, @@ -27757,7 +27757,7 @@ kinetics = Arrhenius(A=(0.000142,'cm^3/(mol*s)'), n=4.34, Ea=(44.3504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CdCs2 """, @@ -27770,7 +27770,7 @@ kinetics = Arrhenius(A=(0.00383,'cm^3/(mol*s)'), n=4.34, Ea=(77.9479,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CdCd """, @@ -27783,7 +27783,7 @@ kinetics = Arrhenius(A=(0.000135,'cm^3/(mol*s)'), n=4.34, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CdCdCs """, @@ -27796,7 +27796,7 @@ kinetics = Arrhenius(A=(0.00122,'cm^3/(mol*s)'), n=4.34, Ea=(46.6098,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/Ct """, @@ -27809,7 +27809,7 @@ kinetics = Arrhenius(A=(0.000315,'cm^3/(mol*s)'), n=4.34, Ea=(33.7649,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CtCs """, @@ -27822,7 +27822,7 @@ kinetics = Arrhenius(A=(9.28e-05,'cm^3/(mol*s)'), n=4.34, Ea=(31.631,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CtCs2 """, @@ -27835,7 +27835,7 @@ kinetics = Arrhenius(A=(0.00116,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CtCt """, @@ -27848,7 +27848,7 @@ kinetics = Arrhenius(A=(3.68e-05,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CtCtCs """, @@ -27861,7 +27861,7 @@ kinetics = Arrhenius(A=(0.00221,'cm^3/(mol*s)'), n=4.34, Ea=(40.8024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/Cb """, @@ -27874,7 +27874,7 @@ kinetics = Arrhenius(A=(0.000732,'cm^3/(mol*s)'), n=4.34, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CbCs """, @@ -27887,7 +27887,7 @@ kinetics = Arrhenius(A=(2.82e-05,'cm^3/(mol*s)'), n=4.34, Ea=(31.4637,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CbCs2 """, @@ -27900,7 +27900,7 @@ kinetics = Arrhenius(A=(0.00179,'cm^3/(mol*s)'), n=4.34, Ea=(-7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;Cd_pri_rad """, @@ -27913,7 +27913,7 @@ kinetics = Arrhenius(A=(0.000791,'cm^3/(mol*s)'), n=4.34, Ea=(-8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/NonDeC """, @@ -27926,7 +27926,7 @@ kinetics = Arrhenius(A=(0.000824,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/Cd """, @@ -27939,7 +27939,7 @@ kinetics = Arrhenius(A=(0.00227,'cm^3/(mol*s)'), n=4.34, Ea=(-19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;Cb_rad """, @@ -27952,7 +27952,7 @@ kinetics = Arrhenius(A=(0.0027,'cm^3/(mol*s)'), n=4.34, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;Cd_Cdd_rad/H """, @@ -27965,7 +27965,7 @@ kinetics = Arrhenius(A=(0.000162,'cm^3/(mol*s)'), n=4.34, Ea=(21.966,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/S """, @@ -27978,7 +27978,7 @@ kinetics = Arrhenius(A=(0.000356,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CsS """, @@ -27991,7 +27991,7 @@ kinetics = Arrhenius(A=(0.000603,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/CS """, @@ -28004,7 +28004,7 @@ kinetics = Arrhenius(A=(0.000736,'cm^3/(mol*s)'), n=4.34, Ea=(57.3208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CSCs """, @@ -28017,7 +28017,7 @@ kinetics = Arrhenius(A=(0.000266,'cm^3/(mol*s)'), n=4.34, Ea=(63.1784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CSCs2 """, @@ -28030,7 +28030,7 @@ kinetics = Arrhenius(A=(0.000474,'cm^3/(mol*s)'), n=4.34, Ea=(-28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/NonDeS """, @@ -28043,7 +28043,7 @@ kinetics = Arrhenius(A=(0.00713,'cm^3/(mol*s)'), n=4.34, Ea=(56.484,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/CS """, @@ -28056,7 +28056,7 @@ kinetics = Arrhenius(A=(0.00139,'cm^3/(mol*s)'), n=4.34, Ea=(56.4422,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CdS """, @@ -28069,7 +28069,7 @@ kinetics = Arrhenius(A=(0.00014,'cm^3/(mol*s)'), n=4.34, Ea=(51.9653,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CdCsS """, @@ -28082,7 +28082,7 @@ kinetics = Arrhenius(A=(0.00229,'cm^3/(mol*s)'), n=4.34, Ea=(104.433,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CSS """, @@ -28095,7 +28095,7 @@ kinetics = Arrhenius(A=(0.000477,'cm^3/(mol*s)'), n=4.34, Ea=(103.177,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CSCsS """, @@ -28108,7 +28108,7 @@ kinetics = Arrhenius(A=(0.000707,'cm^3/(mol*s)'), n=4.34, Ea=(39.9572,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CtS """, @@ -28121,7 +28121,7 @@ kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.34, Ea=(35.3548,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CtCsS """, @@ -28134,7 +28134,7 @@ kinetics = Arrhenius(A=(0.000334,'cm^3/(mol*s)'), n=4.34, Ea=(43.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CbS """, @@ -28147,7 +28147,7 @@ kinetics = Arrhenius(A=(9.44e-05,'cm^3/(mol*s)'), n=4.34, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CbCsS """, @@ -28160,7 +28160,7 @@ kinetics = Arrhenius(A=(0.00615,'cm^3/(mol*s)'), n=4.34, Ea=(40.1664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;CS_pri_rad """, @@ -28173,7 +28173,7 @@ kinetics = Arrhenius(A=(0.00308,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;CS_rad/Cs """, @@ -28186,7 +28186,7 @@ kinetics = Arrhenius(A=(0.00179,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;CS_rad/S """, @@ -28199,7 +28199,7 @@ kinetics = Arrhenius(A=(0.00258,'cm^3/(mol*s)'), n=4.34, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;CS_rad/Cd """, @@ -28212,7 +28212,7 @@ kinetics = Arrhenius(A=(0.00721,'cm^3/(mol*s)'), n=4.34, Ea=(66.5256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;CS_rad/Ct """, @@ -28225,7 +28225,7 @@ kinetics = Arrhenius(A=(0.417,'cm^3/(mol*s)'), n=4.34, Ea=(3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;H_rad """, @@ -28238,7 +28238,7 @@ kinetics = Arrhenius(A=(0.0099,'cm^3/(mol*s)'), n=4.34, Ea=(16.485,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_methyl """, @@ -28251,7 +28251,7 @@ kinetics = Arrhenius(A=(0.001161,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/Cs """, @@ -28264,7 +28264,7 @@ kinetics = Arrhenius(A=(0.001122,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H/NonDeC """, @@ -28277,7 +28277,7 @@ kinetics = Arrhenius(A=(0.000722,'cm^3/(mol*s)'), n=4.34, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/Ct """, @@ -28290,7 +28290,7 @@ kinetics = Arrhenius(A=(0.000939,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/Cs3 """, @@ -28303,7 +28303,7 @@ kinetics = Arrhenius(A=(0.00828,'cm^3/(mol*s)'), n=4.34, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/Cd """, @@ -28316,7 +28316,7 @@ kinetics = Arrhenius(A=(0.002139,'cm^3/(mol*s)'), n=4.34, Ea=(73.6384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CdCs """, @@ -28329,7 +28329,7 @@ kinetics = Arrhenius(A=(0.0002778,'cm^3/(mol*s)'), n=4.34, Ea=(75.7304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/CdCs2 """, @@ -28342,7 +28342,7 @@ kinetics = Arrhenius(A=(0.001929,'cm^3/(mol*s)'), n=4.34, Ea=(108.366,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CdCd """, @@ -28355,7 +28355,7 @@ kinetics = Arrhenius(A=(7.2e-05,'cm^3/(mol*s)'), n=4.34, Ea=(110.039,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/CdCdCs """, @@ -28368,7 +28368,7 @@ kinetics = Arrhenius(A=(0.002904,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/Ct """, @@ -28381,7 +28381,7 @@ kinetics = Arrhenius(A=(0.000798,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CtCs """, @@ -28394,7 +28394,7 @@ kinetics = Arrhenius(A=(0.0002502,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/CtCs2 """, @@ -28407,7 +28407,7 @@ kinetics = Arrhenius(A=(0.001104,'cm^3/(mol*s)'), n=4.34, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CtCt """, @@ -28420,7 +28420,7 @@ kinetics = Arrhenius(A=(3.72e-05,'cm^3/(mol*s)'), n=4.34, Ea=(88.7008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/CtCtCs """, @@ -28433,7 +28433,7 @@ kinetics = Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(57.3208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/Cb """, @@ -28446,7 +28446,7 @@ kinetics = Arrhenius(A=(0.00135,'cm^3/(mol*s)'), n=4.34, Ea=(61.0864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CbCs """, @@ -28459,7 +28459,7 @@ kinetics = Arrhenius(A=(5.52e-05,'cm^3/(mol*s)'), n=4.34, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/CbCs2 """, @@ -28472,7 +28472,7 @@ kinetics = Arrhenius(A=(0.01068,'cm^3/(mol*s)'), n=4.34, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;Cd_pri_rad """, @@ -28485,7 +28485,7 @@ kinetics = Arrhenius(A=(0.00504,'cm^3/(mol*s)'), n=4.34, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;Cd_rad/NonDeC """, @@ -28498,7 +28498,7 @@ kinetics = Arrhenius(A=(0.00492,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;Cd_rad/Cd """, @@ -28511,7 +28511,7 @@ kinetics = Arrhenius(A=(0.01359,'cm^3/(mol*s)'), n=4.34, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;Cb_rad """, @@ -28524,7 +28524,7 @@ kinetics = Arrhenius(A=(0.00468,'cm^3/(mol*s)'), n=4.34, Ea=(55.2288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;Cd_Cdd_rad/H """, @@ -28537,7 +28537,7 @@ kinetics = Arrhenius(A=(0.000945,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/S """, @@ -28550,7 +28550,7 @@ kinetics = Arrhenius(A=(0.002208,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CsS """, @@ -28563,7 +28563,7 @@ kinetics = Arrhenius(A=(0.001068,'cm^3/(mol*s)'), n=4.34, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/Cs2S """, @@ -28576,7 +28576,7 @@ kinetics = Arrhenius(A=(0.01095,'cm^3/(mol*s)'), n=4.34, Ea=(93.3032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CSCs """, @@ -28589,7 +28589,7 @@ kinetics = Arrhenius(A=(0.0042,'cm^3/(mol*s)'), n=4.34, Ea=(103.345,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/CSCs2 """, @@ -28602,7 +28602,7 @@ kinetics = Arrhenius(A=(0.00663,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;Cd_rad/NonDeS """, @@ -28615,7 +28615,7 @@ kinetics = Arrhenius(A=(0.0426,'cm^3/(mol*s)'), n=4.34, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;Cd_rad/CS """, @@ -28628,7 +28628,7 @@ kinetics = Arrhenius(A=(0.002358,'cm^3/(mol*s)'), n=4.34, Ea=(81.588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CdS """, @@ -28641,7 +28641,7 @@ kinetics = Arrhenius(A=(0.0002526,'cm^3/(mol*s)'), n=4.34, Ea=(81.588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/CdCsS """, @@ -28654,7 +28654,7 @@ kinetics = Arrhenius(A=(0.0312,'cm^3/(mol*s)'), n=4.34, Ea=(121.336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CSS """, @@ -28667,7 +28667,7 @@ kinetics = Arrhenius(A=(0.00693,'cm^3/(mol*s)'), n=4.34, Ea=(126.775,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/CSCsS """, @@ -28680,7 +28680,7 @@ kinetics = Arrhenius(A=(0.001644,'cm^3/(mol*s)'), n=4.34, Ea=(73.22,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CtS """, @@ -28693,7 +28693,7 @@ kinetics = Arrhenius(A=(0.00054,'cm^3/(mol*s)'), n=4.34, Ea=(76.5672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/CtCsS """, @@ -28706,7 +28706,7 @@ kinetics = Arrhenius(A=(0.000564,'cm^3/(mol*s)'), n=4.34, Ea=(71.9648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CbS """, @@ -28719,7 +28719,7 @@ kinetics = Arrhenius(A=(0.0001701,'cm^3/(mol*s)'), n=4.34, Ea=(68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;C_rad/CbCsS """, @@ -28732,7 +28732,7 @@ kinetics = Arrhenius(A=(0.0369,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;CS_pri_rad """, @@ -28745,7 +28745,7 @@ kinetics = Arrhenius(A=(0.01956,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;CS_rad/Cs """, @@ -28758,7 +28758,7 @@ kinetics = Arrhenius(A=(0.01044,'cm^3/(mol*s)'), n=4.34, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;CS_rad/S """, @@ -28771,7 +28771,7 @@ kinetics = Arrhenius(A=(0.01542,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;CS_rad/Cd """, @@ -28784,7 +28784,7 @@ kinetics = Arrhenius(A=(0.0432,'cm^3/(mol*s)'), n=4.34, Ea=(67.7808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;CS_rad/Ct """, @@ -28797,7 +28797,7 @@ kinetics = Arrhenius(A=(0.396,'cm^3/(mol*s)'), n=4.34, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;H_rad """, @@ -28810,7 +28810,7 @@ kinetics = Arrhenius(A=(0.00938,'cm^3/(mol*s)'), n=4.34, Ea=(27.8236,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_methyl """, @@ -28823,7 +28823,7 @@ kinetics = Arrhenius(A=(0.0009,'cm^3/(mol*s)'), n=4.34, Ea=(11.1294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/Cs """, @@ -28836,7 +28836,7 @@ kinetics = Arrhenius(A=(0.000708,'cm^3/(mol*s)'), n=4.34, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/NonDeC """, @@ -28849,7 +28849,7 @@ kinetics = Arrhenius(A=(0.000484,'cm^3/(mol*s)'), n=4.34, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/Cs3 """, @@ -28862,7 +28862,7 @@ kinetics = Arrhenius(A=(0.000193,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/Ct """, @@ -28875,7 +28875,7 @@ kinetics = Arrhenius(A=(0.00644,'cm^3/(mol*s)'), n=4.34, Ea=(65.103,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/Cd """, @@ -28888,7 +28888,7 @@ kinetics = Arrhenius(A=(0.001358,'cm^3/(mol*s)'), n=4.34, Ea=(53.2205,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CdCs """, @@ -28901,7 +28901,7 @@ kinetics = Arrhenius(A=(0.000144,'cm^3/(mol*s)'), n=4.34, Ea=(48.7018,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CdCs2 """, @@ -28914,7 +28914,7 @@ kinetics = Arrhenius(A=(0.00123,'cm^3/(mol*s)'), n=4.34, Ea=(91.4204,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CdCd """, @@ -28927,7 +28927,7 @@ kinetics = Arrhenius(A=(3.76e-05,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CdCdCs """, @@ -28940,7 +28940,7 @@ kinetics = Arrhenius(A=(0.00226,'cm^3/(mol*s)'), n=4.34, Ea=(60.0822,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/Ct """, @@ -28953,7 +28953,7 @@ kinetics = Arrhenius(A=(0.000506,'cm^3/(mol*s)'), n=4.34, Ea=(47.2374,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CtCs """, @@ -28966,7 +28966,7 @@ kinetics = Arrhenius(A=(0.0001296,'cm^3/(mol*s)'), n=4.34, Ea=(45.1035,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CtCs2 """, @@ -28979,7 +28979,7 @@ kinetics = Arrhenius(A=(0.000704,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CtCt """, @@ -28992,7 +28992,7 @@ kinetics = Arrhenius(A=(1.934e-05,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CtCtCs """, @@ -29005,7 +29005,7 @@ kinetics = Arrhenius(A=(0.00298,'cm^3/(mol*s)'), n=4.34, Ea=(54.2748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/Cb """, @@ -29018,7 +29018,7 @@ kinetics = Arrhenius(A=(0.000858,'cm^3/(mol*s)'), n=4.34, Ea=(43.3295,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CbCs """, @@ -29031,7 +29031,7 @@ kinetics = Arrhenius(A=(2.86e-05,'cm^3/(mol*s)'), n=4.34, Ea=(44.9362,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CbCs2 """, @@ -29044,7 +29044,7 @@ kinetics = Arrhenius(A=(0.01012,'cm^3/(mol*s)'), n=4.34, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;Cd_pri_rad """, @@ -29057,7 +29057,7 @@ kinetics = Arrhenius(A=(0.0039,'cm^3/(mol*s)'), n=4.34, Ea=(-15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/NonDeC """, @@ -29070,7 +29070,7 @@ kinetics = Arrhenius(A=(0.00466,'cm^3/(mol*s)'), n=4.34, Ea=(20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/Cd """, @@ -29083,7 +29083,7 @@ kinetics = Arrhenius(A=(0.01288,'cm^3/(mol*s)'), n=4.34, Ea=(-23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;Cb_rad """, @@ -29096,7 +29096,7 @@ kinetics = Arrhenius(A=(0.00364,'cm^3/(mol*s)'), n=4.34, Ea=(34.0578,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;Cd_Cdd_rad/H """, @@ -29109,7 +29109,7 @@ kinetics = Arrhenius(A=(0.000862,'cm^3/(mol*s)'), n=4.34, Ea=(35.4385,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/S """, @@ -29122,7 +29122,7 @@ kinetics = Arrhenius(A=(0.001646,'cm^3/(mol*s)'), n=4.34, Ea=(23.5559,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CsS """, @@ -29135,7 +29135,7 @@ kinetics = Arrhenius(A=(0.00065,'cm^3/(mol*s)'), n=4.34, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/Cs2S """, @@ -29148,7 +29148,7 @@ kinetics = Arrhenius(A=(0.00546,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/CS """, @@ -29161,7 +29161,7 @@ kinetics = Arrhenius(A=(0.001816,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CSCs2 """, @@ -29174,7 +29174,7 @@ kinetics = Arrhenius(A=(0.0043,'cm^3/(mol*s)'), n=4.34, Ea=(-42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/NonDeS """, @@ -29187,7 +29187,7 @@ kinetics = Arrhenius(A=(0.0404,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/CS """, @@ -29200,7 +29200,7 @@ kinetics = Arrhenius(A=(0.001766,'cm^3/(mol*s)'), n=4.34, Ea=(69.9146,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CdS """, @@ -29213,7 +29213,7 @@ kinetics = Arrhenius(A=(0.0001546,'cm^3/(mol*s)'), n=4.34, Ea=(65.4378,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CdCsS """, @@ -29226,7 +29226,7 @@ kinetics = Arrhenius(A=(0.01954,'cm^3/(mol*s)'), n=4.34, Ea=(117.905,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CSS """, @@ -29239,7 +29239,7 @@ kinetics = Arrhenius(A=(0.00354,'cm^3/(mol*s)'), n=4.34, Ea=(116.65,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CSCsS """, @@ -29252,7 +29252,7 @@ kinetics = Arrhenius(A=(0.001232,'cm^3/(mol*s)'), n=4.34, Ea=(53.4297,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CtS """, @@ -29265,7 +29265,7 @@ kinetics = Arrhenius(A=(0.00033,'cm^3/(mol*s)'), n=4.34, Ea=(48.8273,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CtCsS """, @@ -29278,7 +29278,7 @@ kinetics = Arrhenius(A=(0.000424,'cm^3/(mol*s)'), n=4.34, Ea=(57.4045,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CbS """, @@ -29291,7 +29291,7 @@ kinetics = Arrhenius(A=(0.000104,'cm^3/(mol*s)'), n=4.34, Ea=(46.5261,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CbCsS """, @@ -29304,7 +29304,7 @@ kinetics = Arrhenius(A=(0.0348,'cm^3/(mol*s)'), n=4.34, Ea=(36.4008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;CS_pri_rad """, @@ -29317,7 +29317,7 @@ kinetics = Arrhenius(A=(0.01514,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;CS_rad/Cs """, @@ -29330,7 +29330,7 @@ kinetics = Arrhenius(A=(0.00954,'cm^3/(mol*s)'), n=4.34, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;CS_rad/S """, @@ -29343,7 +29343,7 @@ kinetics = Arrhenius(A=(0.0146,'cm^3/(mol*s)'), n=4.34, Ea=(47.6976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;CS_rad/Cd """, @@ -29356,7 +29356,7 @@ kinetics = Arrhenius(A=(0.0408,'cm^3/(mol*s)'), n=4.34, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;CS_rad/Ct """, @@ -29369,7 +29369,7 @@ kinetics = Arrhenius(A=(0.131,'cm^3/(mol*s)'), n=4.34, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;H_rad """, @@ -29382,7 +29382,7 @@ kinetics = Arrhenius(A=(0.0031,'cm^3/(mol*s)'), n=4.34, Ea=(36.861,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_methyl """, @@ -29395,7 +29395,7 @@ kinetics = Arrhenius(A=(0.000242,'cm^3/(mol*s)'), n=4.34, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/Cs """, @@ -29408,7 +29408,7 @@ kinetics = Arrhenius(A=(0.000156,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/NonDeC """, @@ -29421,7 +29421,7 @@ kinetics = Arrhenius(A=(8.72e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/Cs3 """, @@ -29434,7 +29434,7 @@ kinetics = Arrhenius(A=(0.001744,'cm^3/(mol*s)'), n=4.34, Ea=(74.1405,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/Cd """, @@ -29447,7 +29447,7 @@ kinetics = Arrhenius(A=(0.001158,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/CS;Cd_rad/Ct """, @@ -29460,7 +29460,7 @@ kinetics = Arrhenius(A=(0.0003,'cm^3/(mol*s)'), n=4.34, Ea=(62.2579,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CdCs """, @@ -29473,7 +29473,7 @@ kinetics = Arrhenius(A=(2.6e-05,'cm^3/(mol*s)'), n=4.34, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CdCs2 """, @@ -29486,7 +29486,7 @@ kinetics = Arrhenius(A=(0.000273,'cm^3/(mol*s)'), n=4.34, Ea=(100.458,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CdCd """, @@ -29499,7 +29499,7 @@ kinetics = Arrhenius(A=(6.81e-06,'cm^3/(mol*s)'), n=4.34, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CdCdCs """, @@ -29512,7 +29512,7 @@ kinetics = Arrhenius(A=(0.000611,'cm^3/(mol*s)'), n=4.34, Ea=(69.1197,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/Ct """, @@ -29525,7 +29525,7 @@ kinetics = Arrhenius(A=(0.000112,'cm^3/(mol*s)'), n=4.34, Ea=(56.2748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CtCs """, @@ -29538,7 +29538,7 @@ kinetics = Arrhenius(A=(2.34e-05,'cm^3/(mol*s)'), n=4.34, Ea=(54.141,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CtCs2 """, @@ -29551,7 +29551,7 @@ kinetics = Arrhenius(A=(0.000156,'cm^3/(mol*s)'), n=4.34, Ea=(17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CtCt """, @@ -29564,7 +29564,7 @@ kinetics = Arrhenius(A=(3.51e-06,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CtCtCs """, @@ -29577,7 +29577,7 @@ kinetics = Arrhenius(A=(0.000808,'cm^3/(mol*s)'), n=4.34, Ea=(63.3123,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/Cb """, @@ -29590,7 +29590,7 @@ kinetics = Arrhenius(A=(0.00019,'cm^3/(mol*s)'), n=4.34, Ea=(52.3669,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CbCs """, @@ -29603,7 +29603,7 @@ kinetics = Arrhenius(A=(5.17e-06,'cm^3/(mol*s)'), n=4.34, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CbCs2 """, @@ -29616,7 +29616,7 @@ kinetics = Arrhenius(A=(0.00334,'cm^3/(mol*s)'), n=4.34, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;Cd_pri_rad """, @@ -29629,7 +29629,7 @@ kinetics = Arrhenius(A=(0.00105,'cm^3/(mol*s)'), n=4.34, Ea=(-21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/NonDeC """, @@ -29642,7 +29642,7 @@ kinetics = Arrhenius(A=(0.00154,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/Cd """, @@ -29655,7 +29655,7 @@ kinetics = Arrhenius(A=(0.00425,'cm^3/(mol*s)'), n=4.34, Ea=(-28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;Cb_rad """, @@ -29668,7 +29668,7 @@ kinetics = Arrhenius(A=(0.000986,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;Cd_Cdd_rad/H """, @@ -29681,7 +29681,7 @@ kinetics = Arrhenius(A=(0.000274,'cm^3/(mol*s)'), n=4.34, Ea=(44.4759,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/S """, @@ -29694,7 +29694,7 @@ kinetics = Arrhenius(A=(0.000428,'cm^3/(mol*s)'), n=4.34, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CsS """, @@ -29707,7 +29707,7 @@ kinetics = Arrhenius(A=(0.000138,'cm^3/(mol*s)'), n=4.34, Ea=(-15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/Cs2S """, @@ -29720,7 +29720,7 @@ kinetics = Arrhenius(A=(0.00123,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/CS """, @@ -29733,7 +29733,7 @@ kinetics = Arrhenius(A=(0.00107,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CSCs """, @@ -29746,7 +29746,7 @@ kinetics = Arrhenius(A=(0.000969,'cm^3/(mol*s)'), n=4.34, Ea=(-54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/NonDeS """, @@ -29759,7 +29759,7 @@ kinetics = Arrhenius(A=(0.0133,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/CS """, @@ -29772,7 +29772,7 @@ kinetics = Arrhenius(A=(0.000461,'cm^3/(mol*s)'), n=4.34, Ea=(78.9521,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CdS """, @@ -29785,7 +29785,7 @@ kinetics = Arrhenius(A=(3.3e-05,'cm^3/(mol*s)'), n=4.34, Ea=(74.4752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CdCsS """, @@ -29798,7 +29798,7 @@ kinetics = Arrhenius(A=(0.00425,'cm^3/(mol*s)'), n=4.34, Ea=(126.943,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CSS """, @@ -29811,7 +29811,7 @@ kinetics = Arrhenius(A=(0.000627,'cm^3/(mol*s)'), n=4.34, Ea=(125.687,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CSCsS """, @@ -29824,7 +29824,7 @@ kinetics = Arrhenius(A=(0.000321,'cm^3/(mol*s)'), n=4.34, Ea=(62.4671,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CtS """, @@ -29837,7 +29837,7 @@ kinetics = Arrhenius(A=(7.03e-05,'cm^3/(mol*s)'), n=4.34, Ea=(57.8647,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CtCsS """, @@ -29850,7 +29850,7 @@ kinetics = Arrhenius(A=(0.00011,'cm^3/(mol*s)'), n=4.34, Ea=(66.4419,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CbS """, @@ -29863,7 +29863,7 @@ kinetics = Arrhenius(A=(2.22e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CbCsS """, @@ -29876,7 +29876,7 @@ kinetics = Arrhenius(A=(0.0115,'cm^3/(mol*s)'), n=4.34, Ea=(31.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;CS_pri_rad """, @@ -29889,7 +29889,7 @@ kinetics = Arrhenius(A=(0.00408,'cm^3/(mol*s)'), n=4.34, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;CS_rad/Cs """, @@ -29902,7 +29902,7 @@ kinetics = Arrhenius(A=(0.00304,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;CS_rad/S """, @@ -29915,7 +29915,7 @@ kinetics = Arrhenius(A=(0.00482,'cm^3/(mol*s)'), n=4.34, Ea=(42.2584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;CS_rad/Cd """, @@ -29928,7 +29928,7 @@ kinetics = Arrhenius(A=(0.0135,'cm^3/(mol*s)'), n=4.34, Ea=(57.3208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;CS_rad/Ct """, @@ -29941,7 +29941,7 @@ kinetics = Arrhenius(A=(0.187,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;H_rad """, @@ -29954,7 +29954,7 @@ kinetics = Arrhenius(A=(0.00444,'cm^3/(mol*s)'), n=4.34, Ea=(70.5004,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_methyl """, @@ -29967,7 +29967,7 @@ kinetics = Arrhenius(A=(0.000521,'cm^3/(mol*s)'), n=4.34, Ea=(53.8062,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/Cs """, @@ -29980,7 +29980,7 @@ kinetics = Arrhenius(A=(0.000502,'cm^3/(mol*s)'), n=4.34, Ea=(42.8442,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/NonDeC """, @@ -29993,7 +29993,7 @@ kinetics = Arrhenius(A=(0.000421,'cm^3/(mol*s)'), n=4.34, Ea=(38.3254,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/Cs3 """, @@ -30006,7 +30006,7 @@ kinetics = Arrhenius(A=(0.00372,'cm^3/(mol*s)'), n=4.34, Ea=(107.78,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/Cd """, @@ -30019,7 +30019,7 @@ kinetics = Arrhenius(A=(0.000959,'cm^3/(mol*s)'), n=4.34, Ea=(95.8973,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CdCs """, @@ -30032,7 +30032,7 @@ kinetics = Arrhenius(A=(0.001096,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/Ct """, @@ -30045,7 +30045,7 @@ kinetics = Arrhenius(A=(0.000124,'cm^3/(mol*s)'), n=4.34, Ea=(91.3786,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CdCs2 """, @@ -30058,7 +30058,7 @@ kinetics = Arrhenius(A=(0.000864,'cm^3/(mol*s)'), n=4.34, Ea=(134.097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CdCd """, @@ -30071,7 +30071,7 @@ kinetics = Arrhenius(A=(3.23e-05,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CdCdCs """, @@ -30084,7 +30084,7 @@ kinetics = Arrhenius(A=(0.0013,'cm^3/(mol*s)'), n=4.34, Ea=(102.759,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/Ct """, @@ -30097,7 +30097,7 @@ kinetics = Arrhenius(A=(0.000357,'cm^3/(mol*s)'), n=4.34, Ea=(89.9142,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CtCs """, @@ -30110,7 +30110,7 @@ kinetics = Arrhenius(A=(0.000112,'cm^3/(mol*s)'), n=4.34, Ea=(87.7803,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CtCs2 """, @@ -30123,7 +30123,7 @@ kinetics = Arrhenius(A=(0.000495,'cm^3/(mol*s)'), n=4.34, Ea=(61.5048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CtCt """, @@ -30136,7 +30136,7 @@ kinetics = Arrhenius(A=(1.66e-05,'cm^3/(mol*s)'), n=4.34, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CtCtCs """, @@ -30149,7 +30149,7 @@ kinetics = Arrhenius(A=(0.00172,'cm^3/(mol*s)'), n=4.34, Ea=(96.9516,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/Cb """, @@ -30162,7 +30162,7 @@ kinetics = Arrhenius(A=(0.000605,'cm^3/(mol*s)'), n=4.34, Ea=(86.0063,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CbCs """, @@ -30175,7 +30175,7 @@ kinetics = Arrhenius(A=(2.47e-05,'cm^3/(mol*s)'), n=4.34, Ea=(87.613,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CbCs2 """, @@ -30188,7 +30188,7 @@ kinetics = Arrhenius(A=(0.00478,'cm^3/(mol*s)'), n=4.34, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_pri_rad """, @@ -30201,7 +30201,7 @@ kinetics = Arrhenius(A=(0.00225,'cm^3/(mol*s)'), n=4.34, Ea=(5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_rad/NonDeC """, @@ -30214,7 +30214,7 @@ kinetics = Arrhenius(A=(0.00221,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_rad/Cd """, @@ -30227,7 +30227,7 @@ kinetics = Arrhenius(A=(0.00609,'cm^3/(mol*s)'), n=4.34, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;Cb_rad """, @@ -30240,7 +30240,7 @@ kinetics = Arrhenius(A=(0.0021,'cm^3/(mol*s)'), n=4.34, Ea=(76.7346,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_Cdd_rad/H """, @@ -30253,7 +30253,7 @@ kinetics = Arrhenius(A=(0.000423,'cm^3/(mol*s)'), n=4.34, Ea=(78.1153,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/S """, @@ -30266,7 +30266,7 @@ kinetics = Arrhenius(A=(0.000989,'cm^3/(mol*s)'), n=4.34, Ea=(66.2327,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CsS """, @@ -30279,7 +30279,7 @@ kinetics = Arrhenius(A=(0.000478,'cm^3/(mol*s)'), n=4.34, Ea=(56.1493,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/Cs2S """, @@ -30292,7 +30292,7 @@ kinetics = Arrhenius(A=(0.00378,'cm^3/(mol*s)'), n=4.34, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/CS """, @@ -30305,7 +30305,7 @@ kinetics = Arrhenius(A=(0.0049,'cm^3/(mol*s)'), n=4.34, Ea=(68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CSCs """, @@ -30318,7 +30318,7 @@ kinetics = Arrhenius(A=(0.00188,'cm^3/(mol*s)'), n=4.34, Ea=(71.5464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CSCs2 """, @@ -30331,7 +30331,7 @@ kinetics = Arrhenius(A=(0.0191,'cm^3/(mol*s)'), n=4.34, Ea=(72.8016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_rad/CS """, @@ -30344,7 +30344,7 @@ kinetics = Arrhenius(A=(0.00106,'cm^3/(mol*s)'), n=4.34, Ea=(112.591,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CdS """, @@ -30357,7 +30357,7 @@ kinetics = Arrhenius(A=(0.000113,'cm^3/(mol*s)'), n=4.34, Ea=(108.115,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CdCsS """, @@ -30370,7 +30370,7 @@ kinetics = Arrhenius(A=(0.014,'cm^3/(mol*s)'), n=4.34, Ea=(160.582,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CSS """, @@ -30383,7 +30383,7 @@ kinetics = Arrhenius(A=(0.0031,'cm^3/(mol*s)'), n=4.34, Ea=(159.327,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CSCsS """, @@ -30396,7 +30396,7 @@ kinetics = Arrhenius(A=(0.000736,'cm^3/(mol*s)'), n=4.34, Ea=(96.1065,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CtS """, @@ -30409,7 +30409,7 @@ kinetics = Arrhenius(A=(0.000241,'cm^3/(mol*s)'), n=4.34, Ea=(91.5041,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CtCsS """, @@ -30422,7 +30422,7 @@ kinetics = Arrhenius(A=(0.000253,'cm^3/(mol*s)'), n=4.34, Ea=(100.081,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CbS """, @@ -30435,7 +30435,7 @@ kinetics = Arrhenius(A=(7.61e-05,'cm^3/(mol*s)'), n=4.34, Ea=(89.2029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CbCsS """, @@ -30448,7 +30448,7 @@ kinetics = Arrhenius(A=(0.0165,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;CS_pri_rad """, @@ -30461,7 +30461,7 @@ kinetics = Arrhenius(A=(0.00876,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;CS_rad/Cs """, @@ -30474,7 +30474,7 @@ kinetics = Arrhenius(A=(0.00468,'cm^3/(mol*s)'), n=4.34, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;CS_rad/S """, @@ -30487,7 +30487,7 @@ kinetics = Arrhenius(A=(0.00691,'cm^3/(mol*s)'), n=4.34, Ea=(67.7808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;CS_rad/Cd """, @@ -30500,7 +30500,7 @@ kinetics = Arrhenius(A=(0.0193,'cm^3/(mol*s)'), n=4.34, Ea=(82.8432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;CS_rad/Ct """, @@ -30513,7 +30513,7 @@ kinetics = Arrhenius(A=(0.5,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;H_rad """, @@ -30526,7 +30526,7 @@ kinetics = Arrhenius(A=(0.0118,'cm^3/(mol*s)'), n=4.34, Ea=(88.3661,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_methyl """, @@ -30539,7 +30539,7 @@ kinetics = Arrhenius(A=(0.00203,'cm^3/(mol*s)'), n=4.34, Ea=(71.6719,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/Cs """, @@ -30552,7 +30552,7 @@ kinetics = Arrhenius(A=(0.00287,'cm^3/(mol*s)'), n=4.34, Ea=(60.7098,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/NonDeC """, @@ -30565,7 +30565,7 @@ kinetics = Arrhenius(A=(0.00351,'cm^3/(mol*s)'), n=4.34, Ea=(56.1911,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/Cs3 """, @@ -30578,7 +30578,7 @@ kinetics = Arrhenius(A=(0.0642,'cm^3/(mol*s)'), n=4.34, Ea=(125.646,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/Cd """, @@ -30591,7 +30591,7 @@ kinetics = Arrhenius(A=(0.0242,'cm^3/(mol*s)'), n=4.34, Ea=(113.763,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CdCs """, @@ -30604,7 +30604,7 @@ kinetics = Arrhenius(A=(0.0046,'cm^3/(mol*s)'), n=4.34, Ea=(109.244,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/CdCs2 """, @@ -30617,7 +30617,7 @@ kinetics = Arrhenius(A=(0.000362,'cm^3/(mol*s)'), n=4.34, Ea=(3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/Ct """, @@ -30630,7 +30630,7 @@ kinetics = Arrhenius(A=(0.0966,'cm^3/(mol*s)'), n=4.34, Ea=(151.963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CdCd """, @@ -30643,7 +30643,7 @@ kinetics = Arrhenius(A=(0.00528,'cm^3/(mol*s)'), n=4.34, Ea=(136.398,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/CdCdCs """, @@ -30656,7 +30656,7 @@ kinetics = Arrhenius(A=(0.0164,'cm^3/(mol*s)'), n=4.34, Ea=(120.625,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/Ct """, @@ -30669,7 +30669,7 @@ kinetics = Arrhenius(A=(0.00657,'cm^3/(mol*s)'), n=4.34, Ea=(107.78,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CtCs """, @@ -30682,7 +30682,7 @@ kinetics = Arrhenius(A=(0.00301,'cm^3/(mol*s)'), n=4.34, Ea=(105.646,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/CtCs2 """, @@ -30695,7 +30695,7 @@ kinetics = Arrhenius(A=(0.0293,'cm^3/(mol*s)'), n=4.34, Ea=(110.458,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CtCt """, @@ -30708,7 +30708,7 @@ kinetics = Arrhenius(A=(0.00144,'cm^3/(mol*s)'), n=4.34, Ea=(115.06,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/CtCtCs """, @@ -30721,7 +30721,7 @@ kinetics = Arrhenius(A=(0.0297,'cm^3/(mol*s)'), n=4.34, Ea=(114.817,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/Cb """, @@ -30734,7 +30734,7 @@ kinetics = Arrhenius(A=(0.0153,'cm^3/(mol*s)'), n=4.34, Ea=(103.872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CbCs """, @@ -30747,7 +30747,7 @@ kinetics = Arrhenius(A=(0.000915,'cm^3/(mol*s)'), n=4.34, Ea=(105.479,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/CbCs2 """, @@ -30760,7 +30760,7 @@ kinetics = Arrhenius(A=(0.0128,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;Cd_pri_rad """, @@ -30773,7 +30773,7 @@ kinetics = Arrhenius(A=(0.0088,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;Cd_rad/NonDeC """, @@ -30786,7 +30786,7 @@ kinetics = Arrhenius(A=(0.00589,'cm^3/(mol*s)'), n=4.34, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;Cd_rad/Cd """, @@ -30799,7 +30799,7 @@ kinetics = Arrhenius(A=(0.0162,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;Cb_rad """, @@ -30812,7 +30812,7 @@ kinetics = Arrhenius(A=(0.0363,'cm^3/(mol*s)'), n=4.34, Ea=(94.6002,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;Cd_Cdd_rad/H """, @@ -30825,7 +30825,7 @@ kinetics = Arrhenius(A=(0.00473,'cm^3/(mol*s)'), n=4.34, Ea=(95.981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/S """, @@ -30838,7 +30838,7 @@ kinetics = Arrhenius(A=(0.0162,'cm^3/(mol*s)'), n=4.34, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CsS """, @@ -30851,7 +30851,7 @@ kinetics = Arrhenius(A=(0.0114,'cm^3/(mol*s)'), n=4.34, Ea=(74.015,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/Cs2S """, @@ -30864,7 +30864,7 @@ kinetics = Arrhenius(A=(0.0387,'cm^3/(mol*s)'), n=4.34, Ea=(107.11,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/CS """, @@ -30877,7 +30877,7 @@ kinetics = Arrhenius(A=(0.0734,'cm^3/(mol*s)'), n=4.34, Ea=(119.244,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CSCs """, @@ -30890,7 +30890,7 @@ kinetics = Arrhenius(A=(0.0413,'cm^3/(mol*s)'), n=4.34, Ea=(129.286,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/CSCs2 """, @@ -30903,7 +30903,7 @@ kinetics = Arrhenius(A=(0.0304,'cm^3/(mol*s)'), n=4.34, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;Cd_rad/NonDeS """, @@ -30916,7 +30916,7 @@ kinetics = Arrhenius(A=(0.0765,'cm^3/(mol*s)'), n=4.34, Ea=(130.457,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CdS """, @@ -30929,7 +30929,7 @@ kinetics = Arrhenius(A=(0.012,'cm^3/(mol*s)'), n=4.34, Ea=(125.98,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/CdCsS """, @@ -30942,7 +30942,7 @@ kinetics = Arrhenius(A=(0.602,'cm^3/(mol*s)'), n=4.34, Ea=(178.448,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CSS """, @@ -30955,7 +30955,7 @@ kinetics = Arrhenius(A=(0.195,'cm^3/(mol*s)'), n=4.34, Ea=(177.192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/CSCsS """, @@ -30968,7 +30968,7 @@ kinetics = Arrhenius(A=(0.0388,'cm^3/(mol*s)'), n=4.34, Ea=(113.972,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CtS """, @@ -30981,7 +30981,7 @@ kinetics = Arrhenius(A=(0.0186,'cm^3/(mol*s)'), n=4.34, Ea=(109.37,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/CtCsS """, @@ -30994,7 +30994,7 @@ kinetics = Arrhenius(A=(0.0183,'cm^3/(mol*s)'), n=4.34, Ea=(117.947,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CbS """, @@ -31007,7 +31007,7 @@ kinetics = Arrhenius(A=(0.00807,'cm^3/(mol*s)'), n=4.34, Ea=(107.069,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;C_rad/CbCsS """, @@ -31020,7 +31020,7 @@ kinetics = Arrhenius(A=(0.044,'cm^3/(mol*s)'), n=4.34, Ea=(68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;CS_pri_rad """, @@ -31033,7 +31033,7 @@ kinetics = Arrhenius(A=(0.0342,'cm^3/(mol*s)'), n=4.34, Ea=(66.944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;CS_rad/Cs """, @@ -31046,7 +31046,7 @@ kinetics = Arrhenius(A=(0.0524,'cm^3/(mol*s)'), n=4.34, Ea=(77.8224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;CS_rad/S """, @@ -31059,7 +31059,7 @@ kinetics = Arrhenius(A=(0.0184,'cm^3/(mol*s)'), n=4.34, Ea=(79.0776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;CS_rad/Cd """, @@ -31072,7 +31072,7 @@ kinetics = Arrhenius(A=(0.0515,'cm^3/(mol*s)'), n=4.34, Ea=(94.14,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;CS_rad/Ct """, @@ -31085,7 +31085,7 @@ kinetics = Arrhenius(A=(0.41,'cm^3/(mol*s)'), n=4.34, Ea=(4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;H_rad """, @@ -31098,7 +31098,7 @@ kinetics = Arrhenius(A=(0.0097,'cm^3/(mol*s)'), n=4.34, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_methyl """, @@ -31111,7 +31111,7 @@ kinetics = Arrhenius(A=(0.001318,'cm^3/(mol*s)'), n=4.34, Ea=(11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/Cs """, @@ -31124,7 +31124,7 @@ kinetics = Arrhenius(A=(0.00147,'cm^3/(mol*s)'), n=4.34, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/NonDeC """, @@ -31137,7 +31137,7 @@ kinetics = Arrhenius(A=(0.001424,'cm^3/(mol*s)'), n=4.34, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/Cs3 """, @@ -31150,7 +31150,7 @@ kinetics = Arrhenius(A=(0.0108,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/Cd """, @@ -31163,7 +31163,7 @@ kinetics = Arrhenius(A=(0.00322,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CdCs """, @@ -31176,7 +31176,7 @@ kinetics = Arrhenius(A=(0.000484,'cm^3/(mol*s)'), n=4.34, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/CdCs2 """, @@ -31189,7 +31189,7 @@ kinetics = Arrhenius(A=(0.00334,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CdCd """, @@ -31202,7 +31202,7 @@ kinetics = Arrhenius(A=(0.000518,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_rad/Ct """, @@ -31215,7 +31215,7 @@ kinetics = Arrhenius(A=(0.0001442,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/CdCdCs """, @@ -31228,7 +31228,7 @@ kinetics = Arrhenius(A=(0.00276,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/Ct """, @@ -31241,7 +31241,7 @@ kinetics = Arrhenius(A=(0.000874,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CtCs """, @@ -31254,7 +31254,7 @@ kinetics = Arrhenius(A=(0.000318,'cm^3/(mol*s)'), n=4.34, Ea=(17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/CtCs2 """, @@ -31267,7 +31267,7 @@ kinetics = Arrhenius(A=(0.001012,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CtCt """, @@ -31280,7 +31280,7 @@ kinetics = Arrhenius(A=(3.94e-05,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/CtCtCs """, @@ -31293,7 +31293,7 @@ kinetics = Arrhenius(A=(0.005,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/Cb """, @@ -31306,7 +31306,7 @@ kinetics = Arrhenius(A=(0.00204,'cm^3/(mol*s)'), n=4.34, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CbCs """, @@ -31319,7 +31319,7 @@ kinetics = Arrhenius(A=(9.62e-05,'cm^3/(mol*s)'), n=4.34, Ea=(16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/CbCs2 """, @@ -31332,7 +31332,7 @@ kinetics = Arrhenius(A=(0.01046,'cm^3/(mol*s)'), n=4.34, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;Cd_pri_rad """, @@ -31345,7 +31345,7 @@ kinetics = Arrhenius(A=(0.0057,'cm^3/(mol*s)'), n=4.34, Ea=(-9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/NonDeC """, @@ -31358,7 +31358,7 @@ kinetics = Arrhenius(A=(0.00482,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/Cd """, @@ -31371,7 +31371,7 @@ kinetics = Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;Cb_rad """, @@ -31384,7 +31384,7 @@ kinetics = Arrhenius(A=(0.0061,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;Cd_Cdd_rad/H """, @@ -31397,7 +31397,7 @@ kinetics = Arrhenius(A=(0.000808,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/S """, @@ -31410,7 +31410,7 @@ kinetics = Arrhenius(A=(0.00218,'cm^3/(mol*s)'), n=4.34, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CsS """, @@ -31423,7 +31423,7 @@ kinetics = Arrhenius(A=(0.00122,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/Cs2S """, @@ -31436,7 +31436,7 @@ kinetics = Arrhenius(A=(0.001168,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/CS """, @@ -31449,7 +31449,7 @@ kinetics = Arrhenius(A=(0.001752,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CSCs """, @@ -31462,7 +31462,7 @@ kinetics = Arrhenius(A=(0.000778,'cm^3/(mol*s)'), n=4.34, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/CSCs2 """, @@ -31475,7 +31475,7 @@ kinetics = Arrhenius(A=(0.000918,'cm^3/(mol*s)'), n=4.34, Ea=(-40.1664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/NonDeS """, @@ -31488,7 +31488,7 @@ kinetics = Arrhenius(A=(0.0418,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/CS """, @@ -31501,7 +31501,7 @@ kinetics = Arrhenius(A=(0.000332,'cm^3/(mol*s)'), n=4.34, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/CdCsS """, @@ -31514,7 +31514,7 @@ kinetics = Arrhenius(A=(0.00378,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CSS """, @@ -31527,7 +31527,7 @@ kinetics = Arrhenius(A=(0.000968,'cm^3/(mol*s)'), n=4.34, Ea=(56.484,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/CSCsS """, @@ -31540,7 +31540,7 @@ kinetics = Arrhenius(A=(0.00136,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CtS """, @@ -31553,7 +31553,7 @@ kinetics = Arrhenius(A=(0.000516,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/CtCsS """, @@ -31566,7 +31566,7 @@ kinetics = Arrhenius(A=(0.000642,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CbS """, @@ -31579,7 +31579,7 @@ kinetics = Arrhenius(A=(0.000224,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;C_rad/CbCsS """, @@ -31592,7 +31592,7 @@ kinetics = Arrhenius(A=(0.036,'cm^3/(mol*s)'), n=4.34, Ea=(42.2584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;CS_pri_rad """, @@ -31605,7 +31605,7 @@ kinetics = Arrhenius(A=(0.0222,'cm^3/(mol*s)'), n=4.34, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;CS_rad/Cs """, @@ -31618,7 +31618,7 @@ kinetics = Arrhenius(A=(0.00894,'cm^3/(mol*s)'), n=4.34, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;CS_rad/S """, @@ -31631,7 +31631,7 @@ kinetics = Arrhenius(A=(0.0151,'cm^3/(mol*s)'), n=4.34, Ea=(53.5552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;CS_rad/Cd """, @@ -31644,7 +31644,7 @@ kinetics = Arrhenius(A=(0.0422,'cm^3/(mol*s)'), n=4.34, Ea=(68.6176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;CS_rad/Ct """, @@ -31657,7 +31657,7 @@ kinetics = Arrhenius(A=(0.137,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;H_rad """, @@ -31670,7 +31670,7 @@ kinetics = Arrhenius(A=(0.00324,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_methyl """, @@ -31683,7 +31683,7 @@ kinetics = Arrhenius(A=(0.00036,'cm^3/(mol*s)'), n=4.34, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/Cs """, @@ -31696,7 +31696,7 @@ kinetics = Arrhenius(A=(0.000328,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/NonDeC """, @@ -31709,7 +31709,7 @@ kinetics = Arrhenius(A=(0.000259,'cm^3/(mol*s)'), n=4.34, Ea=(-7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/Cs3 """, @@ -31722,7 +31722,7 @@ kinetics = Arrhenius(A=(0.00296,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/Cd """, @@ -31735,7 +31735,7 @@ kinetics = Arrhenius(A=(0.000721,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CdCs """, @@ -31748,7 +31748,7 @@ kinetics = Arrhenius(A=(8.84e-05,'cm^3/(mol*s)'), n=4.34, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CdCs2 """, @@ -31761,7 +31761,7 @@ kinetics = Arrhenius(A=(0.00075,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CdCd """, @@ -31774,7 +31774,7 @@ kinetics = Arrhenius(A=(2.65e-05,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CdCdCs """, @@ -31787,7 +31787,7 @@ kinetics = Arrhenius(A=(0.00138,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cd/H/CS;Cd_rad/Ct """, @@ -31800,7 +31800,7 @@ kinetics = Arrhenius(A=(0.000754,'cm^3/(mol*s)'), n=4.34, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/Ct """, @@ -31813,7 +31813,7 @@ kinetics = Arrhenius(A=(0.000196,'cm^3/(mol*s)'), n=4.34, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CtCs """, @@ -31826,7 +31826,7 @@ kinetics = Arrhenius(A=(5.8e-05,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CtCs2 """, @@ -31839,7 +31839,7 @@ kinetics = Arrhenius(A=(0.000228,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CtCt """, @@ -31852,7 +31852,7 @@ kinetics = Arrhenius(A=(7.23e-06,'cm^3/(mol*s)'), n=4.34, Ea=(10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CtCtCs """, @@ -31865,7 +31865,7 @@ kinetics = Arrhenius(A=(0.00137,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/Cb """, @@ -31878,7 +31878,7 @@ kinetics = Arrhenius(A=(0.000455,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CbCs """, @@ -31891,7 +31891,7 @@ kinetics = Arrhenius(A=(1.76e-05,'cm^3/(mol*s)'), n=4.34, Ea=(5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CbCs2 """, @@ -31904,7 +31904,7 @@ kinetics = Arrhenius(A=(0.0035,'cm^3/(mol*s)'), n=4.34, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;Cd_pri_rad """, @@ -31917,7 +31917,7 @@ kinetics = Arrhenius(A=(0.00156,'cm^3/(mol*s)'), n=4.34, Ea=(-15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/NonDeC """, @@ -31930,7 +31930,7 @@ kinetics = Arrhenius(A=(0.00161,'cm^3/(mol*s)'), n=4.34, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/Cd """, @@ -31943,7 +31943,7 @@ kinetics = Arrhenius(A=(0.00445,'cm^3/(mol*s)'), n=4.34, Ea=(-22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;Cb_rad """, @@ -31956,7 +31956,7 @@ kinetics = Arrhenius(A=(0.00167,'cm^3/(mol*s)'), n=4.34, Ea=(17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;Cd_Cdd_rad/H """, @@ -31969,7 +31969,7 @@ kinetics = Arrhenius(A=(0.00026,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/S """, @@ -31982,7 +31982,7 @@ kinetics = Arrhenius(A=(0.000574,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CsS """, @@ -31995,7 +31995,7 @@ kinetics = Arrhenius(A=(0.000262,'cm^3/(mol*s)'), n=4.34, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/Cs2S """, @@ -32008,7 +32008,7 @@ kinetics = Arrhenius(A=(0.000267,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/CS """, @@ -32021,7 +32021,7 @@ kinetics = Arrhenius(A=(0.000327,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CSCs """, @@ -32034,7 +32034,7 @@ kinetics = Arrhenius(A=(0.000119,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CSCs2 """, @@ -32047,7 +32047,7 @@ kinetics = Arrhenius(A=(0.00021,'cm^3/(mol*s)'), n=4.34, Ea=(-52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/NonDeS """, @@ -32060,7 +32060,7 @@ kinetics = Arrhenius(A=(0.014,'cm^3/(mol*s)'), n=4.34, Ea=(53.1368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/CS """, @@ -32073,7 +32073,7 @@ kinetics = Arrhenius(A=(0.000708,'cm^3/(mol*s)'), n=4.34, Ea=(20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CdS """, @@ -32086,7 +32086,7 @@ kinetics = Arrhenius(A=(7.16e-05,'cm^3/(mol*s)'), n=4.34, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CdCsS """, @@ -32099,7 +32099,7 @@ kinetics = Arrhenius(A=(0.000832,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CSS """, @@ -32112,7 +32112,7 @@ kinetics = Arrhenius(A=(0.000359,'cm^3/(mol*s)'), n=4.34, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CtS """, @@ -32125,7 +32125,7 @@ kinetics = Arrhenius(A=(0.000111,'cm^3/(mol*s)'), n=4.34, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CtCsS """, @@ -32138,7 +32138,7 @@ kinetics = Arrhenius(A=(0.00017,'cm^3/(mol*s)'), n=4.34, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CbS """, @@ -32151,7 +32151,7 @@ kinetics = Arrhenius(A=(4.82e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CbCsS """, @@ -32164,7 +32164,7 @@ kinetics = Arrhenius(A=(0.012,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;CS_pri_rad """, @@ -32177,7 +32177,7 @@ kinetics = Arrhenius(A=(0.00605,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;CS_rad/Cs """, @@ -32190,7 +32190,7 @@ kinetics = Arrhenius(A=(0.00288,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;CS_rad/S """, @@ -32203,7 +32203,7 @@ kinetics = Arrhenius(A=(0.00505,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;CS_rad/Cd """, @@ -32216,7 +32216,7 @@ kinetics = Arrhenius(A=(0.0141,'cm^3/(mol*s)'), n=4.34, Ea=(63.1784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;CS_rad/Ct """, @@ -32229,7 +32229,7 @@ kinetics = Arrhenius(A=(0.618,'cm^3/(mol*s)'), n=4.34, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;H_rad """, @@ -32242,7 +32242,7 @@ kinetics = Arrhenius(A=(0.01466,'cm^3/(mol*s)'), n=4.34, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_methyl """, @@ -32255,7 +32255,7 @@ kinetics = Arrhenius(A=(0.001658,'cm^3/(mol*s)'), n=4.34, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/Cs """, @@ -32268,7 +32268,7 @@ kinetics = Arrhenius(A=(0.00154,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/NonDeC """, @@ -32281,7 +32281,7 @@ kinetics = Arrhenius(A=(0.001244,'cm^3/(mol*s)'), n=4.34, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/Cs3 """, @@ -32294,7 +32294,7 @@ kinetics = Arrhenius(A=(0.00968,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/Cd """, @@ -32307,7 +32307,7 @@ kinetics = Arrhenius(A=(0.00242,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CdCs """, @@ -32320,7 +32320,7 @@ kinetics = Arrhenius(A=(0.000302,'cm^3/(mol*s)'), n=4.34, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/CdCs2 """, @@ -32333,7 +32333,7 @@ kinetics = Arrhenius(A=(0.001784,'cm^3/(mol*s)'), n=4.34, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CdCd """, @@ -32346,7 +32346,7 @@ kinetics = Arrhenius(A=(6.42e-05,'cm^3/(mol*s)'), n=4.34, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/CdCdCs """, @@ -32359,7 +32359,7 @@ kinetics = Arrhenius(A=(0.0034,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/Ct """, @@ -32372,7 +32372,7 @@ kinetics = Arrhenius(A=(0.001134,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/Ct """, @@ -32385,7 +32385,7 @@ kinetics = Arrhenius(A=(0.000898,'cm^3/(mol*s)'), n=4.34, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CtCs """, @@ -32398,7 +32398,7 @@ kinetics = Arrhenius(A=(0.000272,'cm^3/(mol*s)'), n=4.34, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/CtCs2 """, @@ -32411,7 +32411,7 @@ kinetics = Arrhenius(A=(0.001022,'cm^3/(mol*s)'), n=4.34, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CtCt """, @@ -32424,7 +32424,7 @@ kinetics = Arrhenius(A=(3.32e-05,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/CtCtCs """, @@ -32437,7 +32437,7 @@ kinetics = Arrhenius(A=(0.0045,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/Cb """, @@ -32450,7 +32450,7 @@ kinetics = Arrhenius(A=(0.001522,'cm^3/(mol*s)'), n=4.34, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CbCs """, @@ -32463,7 +32463,7 @@ kinetics = Arrhenius(A=(6e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/CbCs2 """, @@ -32476,7 +32476,7 @@ kinetics = Arrhenius(A=(0.0158,'cm^3/(mol*s)'), n=4.34, Ea=(-10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;Cd_pri_rad """, @@ -32489,7 +32489,7 @@ kinetics = Arrhenius(A=(0.00718,'cm^3/(mol*s)'), n=4.34, Ea=(-16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/NonDeC """, @@ -32502,7 +32502,7 @@ kinetics = Arrhenius(A=(0.0073,'cm^3/(mol*s)'), n=4.34, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/Cd """, @@ -32515,7 +32515,7 @@ kinetics = Arrhenius(A=(0.02,'cm^3/(mol*s)'), n=4.34, Ea=(-21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;Cb_rad """, @@ -32528,7 +32528,7 @@ kinetics = Arrhenius(A=(0.00548,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;Cd_Cdd_rad/H """, @@ -32541,7 +32541,7 @@ kinetics = Arrhenius(A=(0.000368,'cm^3/(mol*s)'), n=4.34, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/S """, @@ -32554,7 +32554,7 @@ kinetics = Arrhenius(A=(0.000828,'cm^3/(mol*s)'), n=4.34, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CsS """, @@ -32567,7 +32567,7 @@ kinetics = Arrhenius(A=(0.000386,'cm^3/(mol*s)'), n=4.34, Ea=(-14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/Cs2S """, @@ -32580,7 +32580,7 @@ kinetics = Arrhenius(A=(0.00298,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/CS """, @@ -32593,7 +32593,7 @@ kinetics = Arrhenius(A=(0.00372,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CSCs """, @@ -32606,7 +32606,7 @@ kinetics = Arrhenius(A=(0.001378,'cm^3/(mol*s)'), n=4.34, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/CSCs2 """, @@ -32619,7 +32619,7 @@ kinetics = Arrhenius(A=(0.00234,'cm^3/(mol*s)'), n=4.34, Ea=(-50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/NonDeS """, @@ -32632,7 +32632,7 @@ kinetics = Arrhenius(A=(0.0632,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/CS """, @@ -32645,7 +32645,7 @@ kinetics = Arrhenius(A=(0.000726,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CdS """, @@ -32658,7 +32658,7 @@ kinetics = Arrhenius(A=(7.5e-05,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/CdCsS """, @@ -32671,7 +32671,7 @@ kinetics = Arrhenius(A=(0.00062,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/CSCsS """, @@ -32684,7 +32684,7 @@ kinetics = Arrhenius(A=(0.000506,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CtS """, @@ -32697,7 +32697,7 @@ kinetics = Arrhenius(A=(0.0001598,'cm^3/(mol*s)'), n=4.34, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/CtCsS """, @@ -32710,7 +32710,7 @@ kinetics = Arrhenius(A=(0.0001738,'cm^3/(mol*s)'), n=4.34, Ea=(4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CbS """, @@ -32723,7 +32723,7 @@ kinetics = Arrhenius(A=(5.04e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;C_rad/CbCsS """, @@ -32736,7 +32736,7 @@ kinetics = Arrhenius(A=(0.0544,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;CS_pri_rad """, @@ -32749,7 +32749,7 @@ kinetics = Arrhenius(A=(0.0278,'cm^3/(mol*s)'), n=4.34, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;CS_rad/Cs """, @@ -32762,7 +32762,7 @@ kinetics = Arrhenius(A=(0.00406,'cm^3/(mol*s)'), n=4.34, Ea=(22.5936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;CS_rad/S """, @@ -32775,7 +32775,7 @@ kinetics = Arrhenius(A=(0.0228,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;CS_rad/Cd """, @@ -32788,7 +32788,7 @@ kinetics = Arrhenius(A=(0.0638,'cm^3/(mol*s)'), n=4.34, Ea=(64.0152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;CS_rad/Ct """, @@ -32801,7 +32801,7 @@ kinetics = Arrhenius(A=(0.000379,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/Ct """, @@ -32814,7 +32814,7 @@ kinetics = Arrhenius(A=(0.286,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;H_rad """, @@ -32827,7 +32827,7 @@ kinetics = Arrhenius(A=(0.00678,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_methyl """, @@ -32840,7 +32840,7 @@ kinetics = Arrhenius(A=(0.000922,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/Cs """, @@ -32853,7 +32853,7 @@ kinetics = Arrhenius(A=(0.001028,'cm^3/(mol*s)'), n=4.34, Ea=(3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/NonDeC """, @@ -32866,7 +32866,7 @@ kinetics = Arrhenius(A=(0.000996,'cm^3/(mol*s)'), n=4.34, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/Cs3 """, @@ -32879,7 +32879,7 @@ kinetics = Arrhenius(A=(0.00756,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/Cd """, @@ -32892,7 +32892,7 @@ kinetics = Arrhenius(A=(0.00226,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CdCs """, @@ -32905,7 +32905,7 @@ kinetics = Arrhenius(A=(0.000338,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/CdCs2 """, @@ -32918,7 +32918,7 @@ kinetics = Arrhenius(A=(0.00234,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CdCd """, @@ -32931,7 +32931,7 @@ kinetics = Arrhenius(A=(0.0001008,'cm^3/(mol*s)'), n=4.34, Ea=(43.5136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/CdCdCs """, @@ -32944,7 +32944,7 @@ kinetics = Arrhenius(A=(0.00478,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/Ct """, @@ -32957,7 +32957,7 @@ kinetics = Arrhenius(A=(0.001518,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CtCs """, @@ -32970,7 +32970,7 @@ kinetics = Arrhenius(A=(0.00055,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/CtCs2 """, @@ -32983,7 +32983,7 @@ kinetics = Arrhenius(A=(0.001712,'cm^3/(mol*s)'), n=4.34, Ea=(10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/Ct """, @@ -32996,7 +32996,7 @@ kinetics = Arrhenius(A=(0.00436,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CtCt """, @@ -33009,7 +33009,7 @@ kinetics = Arrhenius(A=(0.0001698,'cm^3/(mol*s)'), n=4.34, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/CtCtCs """, @@ -33022,7 +33022,7 @@ kinetics = Arrhenius(A=(0.0035,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/Cb """, @@ -33035,7 +33035,7 @@ kinetics = Arrhenius(A=(0.001422,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CbCs """, @@ -33048,7 +33048,7 @@ kinetics = Arrhenius(A=(6.72e-05,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/CbCs2 """, @@ -33061,7 +33061,7 @@ kinetics = Arrhenius(A=(0.00732,'cm^3/(mol*s)'), n=4.34, Ea=(-9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;Cd_pri_rad """, @@ -33074,7 +33074,7 @@ kinetics = Arrhenius(A=(0.00398,'cm^3/(mol*s)'), n=4.34, Ea=(-13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/NonDeC """, @@ -33087,7 +33087,7 @@ kinetics = Arrhenius(A=(0.00338,'cm^3/(mol*s)'), n=4.34, Ea=(22.5936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/Cd """, @@ -33100,7 +33100,7 @@ kinetics = Arrhenius(A=(0.00932,'cm^3/(mol*s)'), n=4.34, Ea=(-20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;Cb_rad """, @@ -33113,7 +33113,7 @@ kinetics = Arrhenius(A=(0.00426,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;Cd_Cdd_rad/H """, @@ -33126,7 +33126,7 @@ kinetics = Arrhenius(A=(0.000564,'cm^3/(mol*s)'), n=4.34, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/S """, @@ -33139,7 +33139,7 @@ kinetics = Arrhenius(A=(0.001526,'cm^3/(mol*s)'), n=4.34, Ea=(3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CsS """, @@ -33152,7 +33152,7 @@ kinetics = Arrhenius(A=(0.000854,'cm^3/(mol*s)'), n=4.34, Ea=(-4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/Cs2S """, @@ -33165,7 +33165,7 @@ kinetics = Arrhenius(A=(0.001122,'cm^3/(mol*s)'), n=4.34, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/CS """, @@ -33178,7 +33178,7 @@ kinetics = Arrhenius(A=(0.001684,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CSCs """, @@ -33191,7 +33191,7 @@ kinetics = Arrhenius(A=(0.000748,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/CSCs2 """, @@ -33204,7 +33204,7 @@ kinetics = Arrhenius(A=(0.000882,'cm^3/(mol*s)'), n=4.34, Ea=(-35.564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/NonDeS """, @@ -33217,7 +33217,7 @@ kinetics = Arrhenius(A=(0.0292,'cm^3/(mol*s)'), n=4.34, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/CS """, @@ -33230,7 +33230,7 @@ kinetics = Arrhenius(A=(0.001872,'cm^3/(mol*s)'), n=4.34, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CdS """, @@ -33243,7 +33243,7 @@ kinetics = Arrhenius(A=(0.000232,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/CdCsS """, @@ -33256,7 +33256,7 @@ kinetics = Arrhenius(A=(0.00364,'cm^3/(mol*s)'), n=4.34, Ea=(64.4754,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CSS """, @@ -33269,7 +33269,7 @@ kinetics = Arrhenius(A=(0.00093,'cm^3/(mol*s)'), n=4.34, Ea=(63.2202,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/CSCsS """, @@ -33282,7 +33282,7 @@ kinetics = Arrhenius(A=(0.000896,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/CtCsS """, @@ -33295,7 +33295,7 @@ kinetics = Arrhenius(A=(0.000448,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CbS """, @@ -33308,7 +33308,7 @@ kinetics = Arrhenius(A=(0.0001562,'cm^3/(mol*s)'), n=4.34, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;C_rad/CbCsS """, @@ -33321,7 +33321,7 @@ kinetics = Arrhenius(A=(0.0252,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;CS_pri_rad """, @@ -33334,7 +33334,7 @@ kinetics = Arrhenius(A=(0.0155,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;CS_rad/Cs """, @@ -33347,7 +33347,7 @@ kinetics = Arrhenius(A=(0.00624,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;CS_rad/S """, @@ -33360,7 +33360,7 @@ kinetics = Arrhenius(A=(0.01056,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;CS_rad/Cd """, @@ -33373,7 +33373,7 @@ kinetics = Arrhenius(A=(0.0296,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;CS_rad/Ct """, @@ -33386,7 +33386,7 @@ kinetics = Arrhenius(A=(0.175,'cm^3/(mol*s)'), n=4.34, Ea=(-4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;H_rad """, @@ -33399,7 +33399,7 @@ kinetics = Arrhenius(A=(0.00416,'cm^3/(mol*s)'), n=4.34, Ea=(4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_methyl """, @@ -33412,7 +33412,7 @@ kinetics = Arrhenius(A=(0.000461,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/Cs """, @@ -33425,7 +33425,7 @@ kinetics = Arrhenius(A=(0.00042,'cm^3/(mol*s)'), n=4.34, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/NonDeC """, @@ -33438,7 +33438,7 @@ kinetics = Arrhenius(A=(0.000332,'cm^3/(mol*s)'), n=4.34, Ea=(-10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/Cs3 """, @@ -33451,7 +33451,7 @@ kinetics = Arrhenius(A=(0.00378,'cm^3/(mol*s)'), n=4.34, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/Cd """, @@ -33464,7 +33464,7 @@ kinetics = Arrhenius(A=(0.000924,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CdCs """, @@ -33477,7 +33477,7 @@ kinetics = Arrhenius(A=(0.000113,'cm^3/(mol*s)'), n=4.34, Ea=(18.4096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CdCs2 """, @@ -33490,7 +33490,7 @@ kinetics = Arrhenius(A=(0.000961,'cm^3/(mol*s)'), n=4.34, Ea=(42.5931,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CdCd """, @@ -33503,7 +33503,7 @@ kinetics = Arrhenius(A=(3.39e-05,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CdCdCs """, @@ -33516,7 +33516,7 @@ kinetics = Arrhenius(A=(0.0024,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/Ct """, @@ -33529,7 +33529,7 @@ kinetics = Arrhenius(A=(0.000622,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CtCs """, @@ -33542,7 +33542,7 @@ kinetics = Arrhenius(A=(0.000184,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CtCs2 """, @@ -33555,7 +33555,7 @@ kinetics = Arrhenius(A=(0.0018,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CtCt """, @@ -33568,7 +33568,7 @@ kinetics = Arrhenius(A=(5.71e-05,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CtCtCs """, @@ -33581,7 +33581,7 @@ kinetics = Arrhenius(A=(0.00176,'cm^3/(mol*s)'), n=4.34, Ea=(16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/Cb """, @@ -33594,7 +33594,7 @@ kinetics = Arrhenius(A=(0.000583,'cm^3/(mol*s)'), n=4.34, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CbCs """, @@ -33607,7 +33607,7 @@ kinetics = Arrhenius(A=(2.25e-05,'cm^3/(mol*s)'), n=4.34, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CbCs2 """, @@ -33620,7 +33620,7 @@ kinetics = Arrhenius(A=(0.00448,'cm^3/(mol*s)'), n=4.34, Ea=(-14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;Cd_pri_rad """, @@ -33633,7 +33633,7 @@ kinetics = Arrhenius(A=(0.00199,'cm^3/(mol*s)'), n=4.34, Ea=(-19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/NonDeC """, @@ -33646,7 +33646,7 @@ kinetics = Arrhenius(A=(0.00207,'cm^3/(mol*s)'), n=4.34, Ea=(17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/Cd """, @@ -33659,7 +33659,7 @@ kinetics = Arrhenius(A=(0.0057,'cm^3/(mol*s)'), n=4.34, Ea=(-25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;Cb_rad """, @@ -33672,7 +33672,7 @@ kinetics = Arrhenius(A=(0.00214,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;Cd_Cdd_rad/H """, @@ -33685,7 +33685,7 @@ kinetics = Arrhenius(A=(0.000333,'cm^3/(mol*s)'), n=4.34, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/S """, @@ -33698,7 +33698,7 @@ kinetics = Arrhenius(A=(0.000736,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CsS """, @@ -33711,7 +33711,7 @@ kinetics = Arrhenius(A=(0.000336,'cm^3/(mol*s)'), n=4.34, Ea=(-14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/Cs2S """, @@ -33724,7 +33724,7 @@ kinetics = Arrhenius(A=(0.00047,'cm^3/(mol*s)'), n=4.34, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/CS """, @@ -33737,7 +33737,7 @@ kinetics = Arrhenius(A=(0.000575,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CSCs """, @@ -33750,7 +33750,7 @@ kinetics = Arrhenius(A=(0.000209,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CSCs2 """, @@ -33763,7 +33763,7 @@ kinetics = Arrhenius(A=(0.000369,'cm^3/(mol*s)'), n=4.34, Ea=(-47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/NonDeS """, @@ -33776,7 +33776,7 @@ kinetics = Arrhenius(A=(0.0179,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/CS """, @@ -33789,7 +33789,7 @@ kinetics = Arrhenius(A=(0.000907,'cm^3/(mol*s)'), n=4.34, Ea=(21.0874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CdS """, @@ -33802,7 +33802,7 @@ kinetics = Arrhenius(A=(9.18e-05,'cm^3/(mol*s)'), n=4.34, Ea=(16.6105,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CdCsS """, @@ -33815,7 +33815,7 @@ kinetics = Arrhenius(A=(0.00146,'cm^3/(mol*s)'), n=4.34, Ea=(69.0778,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CSS """, @@ -33828,7 +33828,7 @@ kinetics = Arrhenius(A=(0.000306,'cm^3/(mol*s)'), n=4.34, Ea=(67.8226,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CSCsS """, @@ -33841,7 +33841,7 @@ kinetics = Arrhenius(A=(0.00114,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CtS """, @@ -33854,7 +33854,7 @@ kinetics = Arrhenius(A=(0.000217,'cm^3/(mol*s)'), n=4.34, Ea=(8.5772,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CbS """, @@ -33867,7 +33867,7 @@ kinetics = Arrhenius(A=(6.18e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CbCsS """, @@ -33880,7 +33880,7 @@ kinetics = Arrhenius(A=(0.0154,'cm^3/(mol*s)'), n=4.34, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;CS_pri_rad """, @@ -33893,7 +33893,7 @@ kinetics = Arrhenius(A=(0.00775,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;CS_rad/Cs """, @@ -33906,7 +33906,7 @@ kinetics = Arrhenius(A=(0.00369,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;CS_rad/S """, @@ -33919,7 +33919,7 @@ kinetics = Arrhenius(A=(0.00647,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;CS_rad/Cd """, @@ -33932,7 +33932,7 @@ kinetics = Arrhenius(A=(0.0181,'cm^3/(mol*s)'), n=4.34, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;CS_rad/Ct """, @@ -33945,7 +33945,7 @@ kinetics = Arrhenius(A=(0.27,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;H_rad """, @@ -33958,7 +33958,7 @@ kinetics = Arrhenius(A=(0.00642,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_methyl """, @@ -33971,7 +33971,7 @@ kinetics = Arrhenius(A=(0.000872,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/Cs """, @@ -33984,7 +33984,7 @@ kinetics = Arrhenius(A=(0.000972,'cm^3/(mol*s)'), n=4.34, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/NonDeC """, @@ -33997,7 +33997,7 @@ kinetics = Arrhenius(A=(0.000942,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/Cs3 """, @@ -34010,7 +34010,7 @@ kinetics = Arrhenius(A=(0.00712,'cm^3/(mol*s)'), n=4.34, Ea=(41.0032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/Cd """, @@ -34023,7 +34023,7 @@ kinetics = Arrhenius(A=(0.00214,'cm^3/(mol*s)'), n=4.34, Ea=(41.0032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CdCs """, @@ -34036,7 +34036,7 @@ kinetics = Arrhenius(A=(0.00032,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/CdCs2 """, @@ -34049,7 +34049,7 @@ kinetics = Arrhenius(A=(0.0022,'cm^3/(mol*s)'), n=4.34, Ea=(55.2288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CdCd """, @@ -34062,7 +34062,7 @@ kinetics = Arrhenius(A=(9.54e-05,'cm^3/(mol*s)'), n=4.34, Ea=(49.3712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/CdCdCs """, @@ -34075,7 +34075,7 @@ kinetics = Arrhenius(A=(0.00182,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/Ct """, @@ -34088,7 +34088,7 @@ kinetics = Arrhenius(A=(0.000578,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CtCs """, @@ -34101,7 +34101,7 @@ kinetics = Arrhenius(A=(0.00021,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/CtCs2 """, @@ -34114,7 +34114,7 @@ kinetics = Arrhenius(A=(0.00067,'cm^3/(mol*s)'), n=4.34, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CtCt """, @@ -34127,7 +34127,7 @@ kinetics = Arrhenius(A=(2.6e-05,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/CtCtCs """, @@ -34140,7 +34140,7 @@ kinetics = Arrhenius(A=(0.000794,'cm^3/(mol*s)'), n=4.34, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/Ct """, @@ -34153,7 +34153,7 @@ kinetics = Arrhenius(A=(0.0033,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/Cb """, @@ -34166,7 +34166,7 @@ kinetics = Arrhenius(A=(0.001344,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CbCs """, @@ -34179,7 +34179,7 @@ kinetics = Arrhenius(A=(6.36e-05,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/CbCs2 """, @@ -34192,7 +34192,7 @@ kinetics = Arrhenius(A=(0.00692,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;Cd_pri_rad """, @@ -34205,7 +34205,7 @@ kinetics = Arrhenius(A=(0.00378,'cm^3/(mol*s)'), n=4.34, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/NonDeC """, @@ -34218,7 +34218,7 @@ kinetics = Arrhenius(A=(0.0032,'cm^3/(mol*s)'), n=4.34, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/Cd """, @@ -34231,7 +34231,7 @@ kinetics = Arrhenius(A=(0.0088,'cm^3/(mol*s)'), n=4.34, Ea=(-14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;Cb_rad """, @@ -34244,7 +34244,7 @@ kinetics = Arrhenius(A=(0.00404,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;Cd_Cdd_rad/H """, @@ -34257,7 +34257,7 @@ kinetics = Arrhenius(A=(0.000534,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/S """, @@ -34270,7 +34270,7 @@ kinetics = Arrhenius(A=(0.001444,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CsS """, @@ -34283,7 +34283,7 @@ kinetics = Arrhenius(A=(0.000808,'cm^3/(mol*s)'), n=4.34, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/Cs2S """, @@ -34296,7 +34296,7 @@ kinetics = Arrhenius(A=(0.000772,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/CS """, @@ -34309,7 +34309,7 @@ kinetics = Arrhenius(A=(0.001158,'cm^3/(mol*s)'), n=4.34, Ea=(45.1872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CSCs """, @@ -34322,7 +34322,7 @@ kinetics = Arrhenius(A=(0.000516,'cm^3/(mol*s)'), n=4.34, Ea=(47.6976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/CSCs2 """, @@ -34335,7 +34335,7 @@ kinetics = Arrhenius(A=(0.000608,'cm^3/(mol*s)'), n=4.34, Ea=(-37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/NonDeS """, @@ -34348,7 +34348,7 @@ kinetics = Arrhenius(A=(0.0276,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/CS """, @@ -34361,7 +34361,7 @@ kinetics = Arrhenius(A=(0.001772,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CdS """, @@ -34374,7 +34374,7 @@ kinetics = Arrhenius(A=(0.00022,'cm^3/(mol*s)'), n=4.34, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/CdCsS """, @@ -34387,7 +34387,7 @@ kinetics = Arrhenius(A=(0.0025,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CSS """, @@ -34400,7 +34400,7 @@ kinetics = Arrhenius(A=(0.00064,'cm^3/(mol*s)'), n=4.34, Ea=(59.2454,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/CSCsS """, @@ -34413,7 +34413,7 @@ kinetics = Arrhenius(A=(0.000898,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CtS """, @@ -34426,7 +34426,7 @@ kinetics = Arrhenius(A=(0.00034,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/CtCsS """, @@ -34439,7 +34439,7 @@ kinetics = Arrhenius(A=(0.0001476,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/CbCsS """, @@ -34452,7 +34452,7 @@ kinetics = Arrhenius(A=(0.0238,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;CS_pri_rad """, @@ -34465,7 +34465,7 @@ kinetics = Arrhenius(A=(0.01466,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;CS_rad/Cs """, @@ -34478,7 +34478,7 @@ kinetics = Arrhenius(A=(0.00592,'cm^3/(mol*s)'), n=4.34, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;CS_rad/S """, @@ -34491,7 +34491,7 @@ kinetics = Arrhenius(A=(0.00998,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;CS_rad/Cd """, @@ -34504,7 +34504,7 @@ kinetics = Arrhenius(A=(0.028,'cm^3/(mol*s)'), n=4.34, Ea=(70.7096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;CS_rad/Ct """, @@ -34517,7 +34517,7 @@ kinetics = Arrhenius(A=(0.0766,'cm^3/(mol*s)'), n=4.34, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;H_rad """, @@ -34530,7 +34530,7 @@ kinetics = Arrhenius(A=(0.00182,'cm^3/(mol*s)'), n=4.34, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_methyl """, @@ -34543,7 +34543,7 @@ kinetics = Arrhenius(A=(0.000201,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/Cs """, @@ -34556,7 +34556,7 @@ kinetics = Arrhenius(A=(0.000183,'cm^3/(mol*s)'), n=4.34, Ea=(3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/NonDeC """, @@ -34569,7 +34569,7 @@ kinetics = Arrhenius(A=(0.000145,'cm^3/(mol*s)'), n=4.34, Ea=(-4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/Cs3 """, @@ -34582,7 +34582,7 @@ kinetics = Arrhenius(A=(0.001656,'cm^3/(mol*s)'), n=4.34, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/Cd """, @@ -34595,7 +34595,7 @@ kinetics = Arrhenius(A=(0.000404,'cm^3/(mol*s)'), n=4.34, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CdCs """, @@ -34608,7 +34608,7 @@ kinetics = Arrhenius(A=(4.95e-05,'cm^3/(mol*s)'), n=4.34, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CdCs2 """, @@ -34621,7 +34621,7 @@ kinetics = Arrhenius(A=(0.00042,'cm^3/(mol*s)'), n=4.34, Ea=(44.8943,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CdCd """, @@ -34634,7 +34634,7 @@ kinetics = Arrhenius(A=(1.48e-05,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CdCdCs """, @@ -34647,7 +34647,7 @@ kinetics = Arrhenius(A=(0.000423,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/Ct """, @@ -34660,7 +34660,7 @@ kinetics = Arrhenius(A=(0.00011,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CtCs """, @@ -34673,7 +34673,7 @@ kinetics = Arrhenius(A=(3.25e-05,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CtCs2 """, @@ -34686,7 +34686,7 @@ kinetics = Arrhenius(A=(0.000128,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CtCt """, @@ -34699,7 +34699,7 @@ kinetics = Arrhenius(A=(4.05e-06,'cm^3/(mol*s)'), n=4.34, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CtCtCs """, @@ -34712,7 +34712,7 @@ kinetics = Arrhenius(A=(0.000768,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/Cb """, @@ -34725,7 +34725,7 @@ kinetics = Arrhenius(A=(0.000486,'cm^3/(mol*s)'), n=4.34, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/Ct """, @@ -34738,7 +34738,7 @@ kinetics = Arrhenius(A=(0.000255,'cm^3/(mol*s)'), n=4.34, Ea=(17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CbCs """, @@ -34751,7 +34751,7 @@ kinetics = Arrhenius(A=(9.86e-06,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CbCs2 """, @@ -34764,7 +34764,7 @@ kinetics = Arrhenius(A=(0.00196,'cm^3/(mol*s)'), n=4.34, Ea=(-8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;Cd_pri_rad """, @@ -34777,7 +34777,7 @@ kinetics = Arrhenius(A=(0.000872,'cm^3/(mol*s)'), n=4.34, Ea=(-12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/NonDeC """, @@ -34790,7 +34790,7 @@ kinetics = Arrhenius(A=(0.000904,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/Cd """, @@ -34803,7 +34803,7 @@ kinetics = Arrhenius(A=(0.00249,'cm^3/(mol*s)'), n=4.34, Ea=(-19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;Cb_rad """, @@ -34816,7 +34816,7 @@ kinetics = Arrhenius(A=(0.000937,'cm^3/(mol*s)'), n=4.34, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;Cd_Cdd_rad/H """, @@ -34829,7 +34829,7 @@ kinetics = Arrhenius(A=(0.000146,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/S """, @@ -34842,7 +34842,7 @@ kinetics = Arrhenius(A=(0.000322,'cm^3/(mol*s)'), n=4.34, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CsS """, @@ -34855,7 +34855,7 @@ kinetics = Arrhenius(A=(0.000147,'cm^3/(mol*s)'), n=4.34, Ea=(-7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/Cs2S """, @@ -34868,7 +34868,7 @@ kinetics = Arrhenius(A=(0.00015,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/CS """, @@ -34881,7 +34881,7 @@ kinetics = Arrhenius(A=(0.000183,'cm^3/(mol*s)'), n=4.34, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CSCs """, @@ -34894,7 +34894,7 @@ kinetics = Arrhenius(A=(6.65e-05,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CSCs2 """, @@ -34907,7 +34907,7 @@ kinetics = Arrhenius(A=(0.000118,'cm^3/(mol*s)'), n=4.34, Ea=(-49.3712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/NonDeS """, @@ -34920,7 +34920,7 @@ kinetics = Arrhenius(A=(0.00783,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/CS """, @@ -34933,7 +34933,7 @@ kinetics = Arrhenius(A=(0.000396,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CdS """, @@ -34946,7 +34946,7 @@ kinetics = Arrhenius(A=(4.01e-05,'cm^3/(mol*s)'), n=4.34, Ea=(18.9117,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CdCsS """, @@ -34959,7 +34959,7 @@ kinetics = Arrhenius(A=(0.000466,'cm^3/(mol*s)'), n=4.34, Ea=(71.379,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CSS """, @@ -34972,7 +34972,7 @@ kinetics = Arrhenius(A=(9.75e-05,'cm^3/(mol*s)'), n=4.34, Ea=(70.1238,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CSCsS """, @@ -34985,7 +34985,7 @@ kinetics = Arrhenius(A=(0.000201,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CtS """, @@ -34998,7 +34998,7 @@ kinetics = Arrhenius(A=(6.23e-05,'cm^3/(mol*s)'), n=4.34, Ea=(10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CtCsS """, @@ -35011,7 +35011,7 @@ kinetics = Arrhenius(A=(9.5e-05,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CbS """, @@ -35024,7 +35024,7 @@ kinetics = Arrhenius(A=(0.00675,'cm^3/(mol*s)'), n=4.34, Ea=(39.748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;CS_pri_rad """, @@ -35037,7 +35037,7 @@ kinetics = Arrhenius(A=(0.00339,'cm^3/(mol*s)'), n=4.34, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;CS_rad/Cs """, @@ -35050,7 +35050,7 @@ kinetics = Arrhenius(A=(0.00161,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;CS_rad/S """, @@ -35063,7 +35063,7 @@ kinetics = Arrhenius(A=(0.00283,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;CS_rad/Cd """, @@ -35076,7 +35076,7 @@ kinetics = Arrhenius(A=(0.00791,'cm^3/(mol*s)'), n=4.34, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;CS_rad/Ct """, @@ -35089,7 +35089,7 @@ kinetics = Arrhenius(A=(1.246,'cm^3/(mol*s)'), n=4.34, Ea=(36.2334,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;H_rad """, @@ -35102,7 +35102,7 @@ kinetics = Arrhenius(A=(0.00506,'cm^3/(mol*s)'), n=4.34, Ea=(81.0022,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H2/Cs """, @@ -35115,7 +35115,7 @@ kinetics = Arrhenius(A=(0.00714,'cm^3/(mol*s)'), n=4.34, Ea=(70.0402,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H/NonDeC """, @@ -35128,7 +35128,7 @@ kinetics = Arrhenius(A=(0.00876,'cm^3/(mol*s)'), n=4.34, Ea=(65.5214,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/Cs3 """, @@ -35141,7 +35141,7 @@ kinetics = Arrhenius(A=(0.16,'cm^3/(mol*s)'), n=4.34, Ea=(134.976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H2/Cd """, @@ -35154,7 +35154,7 @@ kinetics = Arrhenius(A=(0.0604,'cm^3/(mol*s)'), n=4.34, Ea=(123.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H/CdCs """, @@ -35167,7 +35167,7 @@ kinetics = Arrhenius(A=(0.01146,'cm^3/(mol*s)'), n=4.34, Ea=(118.575,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/CdCs2 """, @@ -35180,7 +35180,7 @@ kinetics = Arrhenius(A=(0.242,'cm^3/(mol*s)'), n=4.34, Ea=(161.293,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H/CdCd """, @@ -35193,7 +35193,7 @@ kinetics = Arrhenius(A=(0.01318,'cm^3/(mol*s)'), n=4.34, Ea=(113.386,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/CdCdCs """, @@ -35206,7 +35206,7 @@ kinetics = Arrhenius(A=(0.0408,'cm^3/(mol*s)'), n=4.34, Ea=(129.955,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H2/Ct """, @@ -35219,7 +35219,7 @@ kinetics = Arrhenius(A=(0.01638,'cm^3/(mol*s)'), n=4.34, Ea=(117.11,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H/CtCs """, @@ -35232,7 +35232,7 @@ kinetics = Arrhenius(A=(0.00752,'cm^3/(mol*s)'), n=4.34, Ea=(114.976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/CtCs2 """, @@ -35245,7 +35245,7 @@ kinetics = Arrhenius(A=(0.0732,'cm^3/(mol*s)'), n=4.34, Ea=(87.4456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H/CtCt """, @@ -35258,7 +35258,7 @@ kinetics = Arrhenius(A=(0.0036,'cm^3/(mol*s)'), n=4.34, Ea=(92.048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/CtCtCs """, @@ -35271,7 +35271,7 @@ kinetics = Arrhenius(A=(0.0742,'cm^3/(mol*s)'), n=4.34, Ea=(124.148,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H2/Cb """, @@ -35284,7 +35284,7 @@ kinetics = Arrhenius(A=(0.0382,'cm^3/(mol*s)'), n=4.34, Ea=(113.202,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H/CbCs """, @@ -35297,7 +35297,7 @@ kinetics = Arrhenius(A=(0.00075,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/Ct """, @@ -35310,7 +35310,7 @@ kinetics = Arrhenius(A=(0.00228,'cm^3/(mol*s)'), n=4.34, Ea=(114.809,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/CbCs2 """, @@ -35323,7 +35323,7 @@ kinetics = Arrhenius(A=(0.0318,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;Cd_pri_rad """, @@ -35336,7 +35336,7 @@ kinetics = Arrhenius(A=(0.022,'cm^3/(mol*s)'), n=4.34, Ea=(10.5018,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;Cd_rad/NonDeC """, @@ -35349,7 +35349,7 @@ kinetics = Arrhenius(A=(0.01468,'cm^3/(mol*s)'), n=4.34, Ea=(56.5677,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;Cd_rad/Cd """, @@ -35362,7 +35362,7 @@ kinetics = Arrhenius(A=(0.0406,'cm^3/(mol*s)'), n=4.34, Ea=(-14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;Cb_rad """, @@ -35375,7 +35375,7 @@ kinetics = Arrhenius(A=(0.0904,'cm^3/(mol*s)'), n=4.34, Ea=(103.931,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;Cd_Cdd_rad/H """, @@ -35388,7 +35388,7 @@ kinetics = Arrhenius(A=(0.0118,'cm^3/(mol*s)'), n=4.34, Ea=(105.311,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H2/S """, @@ -35401,7 +35401,7 @@ kinetics = Arrhenius(A=(0.0404,'cm^3/(mol*s)'), n=4.34, Ea=(93.4287,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H/CsS """, @@ -35414,7 +35414,7 @@ kinetics = Arrhenius(A=(0.0286,'cm^3/(mol*s)'), n=4.34, Ea=(83.3453,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/Cs2S """, @@ -35427,7 +35427,7 @@ kinetics = Arrhenius(A=(0.0966,'cm^3/(mol*s)'), n=4.34, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H2/CS """, @@ -35440,7 +35440,7 @@ kinetics = Arrhenius(A=(0.183,'cm^3/(mol*s)'), n=4.34, Ea=(96.232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H/CSCs """, @@ -35453,7 +35453,7 @@ kinetics = Arrhenius(A=(0.1028,'cm^3/(mol*s)'), n=4.34, Ea=(106.274,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/CSCs2 """, @@ -35466,7 +35466,7 @@ kinetics = Arrhenius(A=(0.0758,'cm^3/(mol*s)'), n=4.34, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;Cd_rad/NonDeS """, @@ -35479,7 +35479,7 @@ kinetics = Arrhenius(A=(0.1272,'cm^3/(mol*s)'), n=4.34, Ea=(61.0864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;Cd_rad/CS """, @@ -35492,7 +35492,7 @@ kinetics = Arrhenius(A=(0.1908,'cm^3/(mol*s)'), n=4.34, Ea=(139.787,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H/CdS """, @@ -35505,7 +35505,7 @@ kinetics = Arrhenius(A=(0.03,'cm^3/(mol*s)'), n=4.34, Ea=(135.311,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/CdCsS """, @@ -35518,7 +35518,7 @@ kinetics = Arrhenius(A=(1.502,'cm^3/(mol*s)'), n=4.34, Ea=(187.778,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H/CSS """, @@ -35531,7 +35531,7 @@ kinetics = Arrhenius(A=(0.486,'cm^3/(mol*s)'), n=4.34, Ea=(186.523,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/CSCsS """, @@ -35544,7 +35544,7 @@ kinetics = Arrhenius(A=(0.0968,'cm^3/(mol*s)'), n=4.34, Ea=(123.302,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H/CtS """, @@ -35557,7 +35557,7 @@ kinetics = Arrhenius(A=(0.0464,'cm^3/(mol*s)'), n=4.34, Ea=(118.7,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/CtCsS """, @@ -35570,7 +35570,7 @@ kinetics = Arrhenius(A=(0.0458,'cm^3/(mol*s)'), n=4.34, Ea=(127.277,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/H/CbS """, @@ -35583,7 +35583,7 @@ kinetics = Arrhenius(A=(0.0202,'cm^3/(mol*s)'), n=4.34, Ea=(116.399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;C_rad/CbCsS """, @@ -35596,7 +35596,7 @@ kinetics = Arrhenius(A=(0.0852,'cm^3/(mol*s)'), n=4.34, Ea=(43.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;CS_rad/Cs """, @@ -35609,7 +35609,7 @@ kinetics = Arrhenius(A=(0.1306,'cm^3/(mol*s)'), n=4.34, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;CS_rad/S """, @@ -35622,7 +35622,7 @@ kinetics = Arrhenius(A=(0.046,'cm^3/(mol*s)'), n=4.34, Ea=(76.0651,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;CS_rad/Cd """, @@ -35635,7 +35635,7 @@ kinetics = Arrhenius(A=(0.1286,'cm^3/(mol*s)'), n=4.34, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;CS_rad/Ct """, @@ -35648,7 +35648,7 @@ kinetics = Arrhenius(A=(0.252,'cm^3/(mol*s)'), n=4.34, Ea=(32.7189,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;H_rad """, @@ -35661,7 +35661,7 @@ kinetics = Arrhenius(A=(0.00598,'cm^3/(mol*s)'), n=4.34, Ea=(94.1818,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_methyl """, @@ -35674,7 +35674,7 @@ kinetics = Arrhenius(A=(0.000966,'cm^3/(mol*s)'), n=4.34, Ea=(66.5256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/NonDeC """, @@ -35687,7 +35687,7 @@ kinetics = Arrhenius(A=(0.000967,'cm^3/(mol*s)'), n=4.34, Ea=(62.0069,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/Cs3 """, @@ -35700,7 +35700,7 @@ kinetics = Arrhenius(A=(0.0266,'cm^3/(mol*s)'), n=4.34, Ea=(131.461,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/Cd """, @@ -35713,7 +35713,7 @@ kinetics = Arrhenius(A=(0.0082,'cm^3/(mol*s)'), n=4.34, Ea=(119.579,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CdCs """, @@ -35726,7 +35726,7 @@ kinetics = Arrhenius(A=(0.00127,'cm^3/(mol*s)'), n=4.34, Ea=(115.06,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CdCs2 """, @@ -35739,7 +35739,7 @@ kinetics = Arrhenius(A=(0.0329,'cm^3/(mol*s)'), n=4.34, Ea=(157.779,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CdCd """, @@ -35752,7 +35752,7 @@ kinetics = Arrhenius(A=(0.00147,'cm^3/(mol*s)'), n=4.34, Ea=(100.416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CdCdCs """, @@ -35765,7 +35765,7 @@ kinetics = Arrhenius(A=(0.00678,'cm^3/(mol*s)'), n=4.34, Ea=(126.44,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/Ct """, @@ -35778,7 +35778,7 @@ kinetics = Arrhenius(A=(0.00222,'cm^3/(mol*s)'), n=4.34, Ea=(113.596,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CtCs """, @@ -35791,7 +35791,7 @@ kinetics = Arrhenius(A=(0.000833,'cm^3/(mol*s)'), n=4.34, Ea=(111.462,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CtCs2 """, @@ -35804,7 +35804,7 @@ kinetics = Arrhenius(A=(0.00998,'cm^3/(mol*s)'), n=4.34, Ea=(75.312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CtCt """, @@ -35817,7 +35817,7 @@ kinetics = Arrhenius(A=(0.000401,'cm^3/(mol*s)'), n=4.34, Ea=(79.0776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CtCtCs """, @@ -35830,7 +35830,7 @@ kinetics = Arrhenius(A=(0.0123,'cm^3/(mol*s)'), n=4.34, Ea=(120.633,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/Cb """, @@ -35843,7 +35843,7 @@ kinetics = Arrhenius(A=(0.00517,'cm^3/(mol*s)'), n=4.34, Ea=(109.688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CbCs """, @@ -35856,7 +35856,7 @@ kinetics = Arrhenius(A=(0.000253,'cm^3/(mol*s)'), n=4.34, Ea=(111.294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CbCs2 """, @@ -35869,7 +35869,7 @@ kinetics = Arrhenius(A=(0.000212,'cm^3/(mol*s)'), n=4.34, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/Ct """, @@ -35882,7 +35882,7 @@ kinetics = Arrhenius(A=(0.00645,'cm^3/(mol*s)'), n=4.34, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;Cd_pri_rad """, @@ -35895,7 +35895,7 @@ kinetics = Arrhenius(A=(0.00363,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/NonDeC """, @@ -35908,7 +35908,7 @@ kinetics = Arrhenius(A=(0.00298,'cm^3/(mol*s)'), n=4.34, Ea=(53.0531,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/Cd """, @@ -35921,7 +35921,7 @@ kinetics = Arrhenius(A=(0.0082,'cm^3/(mol*s)'), n=4.34, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;Cb_rad """, @@ -35934,7 +35934,7 @@ kinetics = Arrhenius(A=(0.015,'cm^3/(mol*s)'), n=4.34, Ea=(100.416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;Cd_Cdd_rad/H """, @@ -35947,7 +35947,7 @@ kinetics = Arrhenius(A=(0.0023,'cm^3/(mol*s)'), n=4.34, Ea=(101.797,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/S """, @@ -35960,7 +35960,7 @@ kinetics = Arrhenius(A=(0.00372,'cm^3/(mol*s)'), n=4.34, Ea=(79.8307,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/Cs2S """, @@ -35973,7 +35973,7 @@ kinetics = Arrhenius(A=(0.0134,'cm^3/(mol*s)'), n=4.34, Ea=(77.6969,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/CS """, @@ -35986,7 +35986,7 @@ kinetics = Arrhenius(A=(0.0207,'cm^3/(mol*s)'), n=4.34, Ea=(85.772,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CSCs """, @@ -35999,7 +35999,7 @@ kinetics = Arrhenius(A=(0.00951,'cm^3/(mol*s)'), n=4.34, Ea=(95.3952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CSCs2 """, @@ -36012,7 +36012,7 @@ kinetics = Arrhenius(A=(0.0105,'cm^3/(mol*s)'), n=4.34, Ea=(-4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/NonDeS """, @@ -36025,7 +36025,7 @@ kinetics = Arrhenius(A=(0.0258,'cm^3/(mol*s)'), n=4.34, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/CS """, @@ -36038,7 +36038,7 @@ kinetics = Arrhenius(A=(0.0306,'cm^3/(mol*s)'), n=4.34, Ea=(136.273,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CdS """, @@ -36051,7 +36051,7 @@ kinetics = Arrhenius(A=(0.00391,'cm^3/(mol*s)'), n=4.34, Ea=(131.796,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CdCsS """, @@ -36064,7 +36064,7 @@ kinetics = Arrhenius(A=(0.2,'cm^3/(mol*s)'), n=4.34, Ea=(184.263,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CSS """, @@ -36077,7 +36077,7 @@ kinetics = Arrhenius(A=(0.053,'cm^3/(mol*s)'), n=4.34, Ea=(183.008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CSCsS """, @@ -36090,7 +36090,7 @@ kinetics = Arrhenius(A=(0.0155,'cm^3/(mol*s)'), n=4.34, Ea=(119.788,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CtS """, @@ -36103,7 +36103,7 @@ kinetics = Arrhenius(A=(0.00608,'cm^3/(mol*s)'), n=4.34, Ea=(115.186,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CtCsS """, @@ -36116,7 +36116,7 @@ kinetics = Arrhenius(A=(0.00733,'cm^3/(mol*s)'), n=4.34, Ea=(123.763,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CbS """, @@ -36129,7 +36129,7 @@ kinetics = Arrhenius(A=(0.00263,'cm^3/(mol*s)'), n=4.34, Ea=(112.884,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CbCsS """, @@ -36142,7 +36142,7 @@ kinetics = Arrhenius(A=(0.0222,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;CS_pri_rad """, @@ -36155,7 +36155,7 @@ kinetics = Arrhenius(A=(0.0255,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;CS_rad/S """, @@ -36168,7 +36168,7 @@ kinetics = Arrhenius(A=(0.00931,'cm^3/(mol*s)'), n=4.34, Ea=(72.5506,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;CS_rad/Cd """, @@ -36181,7 +36181,7 @@ kinetics = Arrhenius(A=(0.026,'cm^3/(mol*s)'), n=4.34, Ea=(68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;CS_rad/Ct """, @@ -36194,7 +36194,7 @@ kinetics = Arrhenius(A=(0.246,'cm^3/(mol*s)'), n=4.34, Ea=(46.9026,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;H_rad """, @@ -36207,7 +36207,7 @@ kinetics = Arrhenius(A=(0.00582,'cm^3/(mol*s)'), n=4.34, Ea=(108.366,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_methyl """, @@ -36220,7 +36220,7 @@ kinetics = Arrhenius(A=(0.000963,'cm^3/(mol*s)'), n=4.34, Ea=(91.6714,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/Cs """, @@ -36233,7 +36233,7 @@ kinetics = Arrhenius(A=(0.00131,'cm^3/(mol*s)'), n=4.34, Ea=(80.7094,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/NonDeC """, @@ -36246,7 +36246,7 @@ kinetics = Arrhenius(A=(0.00155,'cm^3/(mol*s)'), n=4.34, Ea=(76.1906,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/Cs3 """, @@ -36259,7 +36259,7 @@ kinetics = Arrhenius(A=(0.025,'cm^3/(mol*s)'), n=4.34, Ea=(145.645,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/Cd """, @@ -36272,7 +36272,7 @@ kinetics = Arrhenius(A=(0.00908,'cm^3/(mol*s)'), n=4.34, Ea=(133.762,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CdCs """, @@ -36285,7 +36285,7 @@ kinetics = Arrhenius(A=(0.00166,'cm^3/(mol*s)'), n=4.34, Ea=(129.244,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CdCs2 """, @@ -36298,7 +36298,7 @@ kinetics = Arrhenius(A=(0.0297,'cm^3/(mol*s)'), n=4.34, Ea=(171.962,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CdCd """, @@ -36311,7 +36311,7 @@ kinetics = Arrhenius(A=(0.00157,'cm^3/(mol*s)'), n=4.34, Ea=(80.3328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CdCdCs """, @@ -36324,7 +36324,7 @@ kinetics = Arrhenius(A=(0.00636,'cm^3/(mol*s)'), n=4.34, Ea=(140.624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/Ct """, @@ -36337,7 +36337,7 @@ kinetics = Arrhenius(A=(0.00246,'cm^3/(mol*s)'), n=4.34, Ea=(127.779,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CtCs """, @@ -36350,7 +36350,7 @@ kinetics = Arrhenius(A=(0.00109,'cm^3/(mol*s)'), n=4.34, Ea=(125.646,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CtCs2 """, @@ -36363,7 +36363,7 @@ kinetics = Arrhenius(A=(0.00902,'cm^3/(mol*s)'), n=4.34, Ea=(63.5131,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CtCt """, @@ -36376,7 +36376,7 @@ kinetics = Arrhenius(A=(0.000428,'cm^3/(mol*s)'), n=4.34, Ea=(61.0446,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CtCtCs """, @@ -36389,7 +36389,7 @@ kinetics = Arrhenius(A=(0.0116,'cm^3/(mol*s)'), n=4.34, Ea=(134.817,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/Cb """, @@ -36402,7 +36402,7 @@ kinetics = Arrhenius(A=(0.00573,'cm^3/(mol*s)'), n=4.34, Ea=(123.872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CbCs """, @@ -36415,7 +36415,7 @@ kinetics = Arrhenius(A=(0.00033,'cm^3/(mol*s)'), n=4.34, Ea=(125.478,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CbCs2 """, @@ -36428,7 +36428,7 @@ kinetics = Arrhenius(A=(0.00627,'cm^3/(mol*s)'), n=4.34, Ea=(-10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;Cd_pri_rad """, @@ -36441,7 +36441,7 @@ kinetics = Arrhenius(A=(0.00344,'cm^3/(mol*s)'), n=4.34, Ea=(18.0749,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS_pri;Cd_rad/Ct """, @@ -36454,7 +36454,7 @@ kinetics = Arrhenius(A=(0.00417,'cm^3/(mol*s)'), n=4.34, Ea=(-9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/NonDeC """, @@ -36467,7 +36467,7 @@ kinetics = Arrhenius(A=(0.0029,'cm^3/(mol*s)'), n=4.34, Ea=(67.2369,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/Cd """, @@ -36480,7 +36480,7 @@ kinetics = Arrhenius(A=(0.00798,'cm^3/(mol*s)'), n=4.34, Ea=(-21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;Cb_rad """, @@ -36493,7 +36493,7 @@ kinetics = Arrhenius(A=(0.0141,'cm^3/(mol*s)'), n=4.34, Ea=(114.6,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;Cd_Cdd_rad/H """, @@ -36506,7 +36506,7 @@ kinetics = Arrhenius(A=(0.000612,'cm^3/(mol*s)'), n=4.34, Ea=(115.98,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/S """, @@ -36519,7 +36519,7 @@ kinetics = Arrhenius(A=(0.00202,'cm^3/(mol*s)'), n=4.34, Ea=(104.098,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CsS """, @@ -36532,7 +36532,7 @@ kinetics = Arrhenius(A=(0.00137,'cm^3/(mol*s)'), n=4.34, Ea=(94.0145,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/Cs2S """, @@ -36545,7 +36545,7 @@ kinetics = Arrhenius(A=(0.00454,'cm^3/(mol*s)'), n=4.34, Ea=(91.8806,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/CS """, @@ -36558,7 +36558,7 @@ kinetics = Arrhenius(A=(0.00829,'cm^3/(mol*s)'), n=4.34, Ea=(80.542,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CSCs """, @@ -36571,7 +36571,7 @@ kinetics = Arrhenius(A=(0.00449,'cm^3/(mol*s)'), n=4.34, Ea=(77.404,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CSCs2 """, @@ -36584,7 +36584,7 @@ kinetics = Arrhenius(A=(0.00357,'cm^3/(mol*s)'), n=4.34, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/NonDeS """, @@ -36597,7 +36597,7 @@ kinetics = Arrhenius(A=(0.0251,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/CS """, @@ -36610,7 +36610,7 @@ kinetics = Arrhenius(A=(0.00783,'cm^3/(mol*s)'), n=4.34, Ea=(150.457,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CdS """, @@ -36623,7 +36623,7 @@ kinetics = Arrhenius(A=(0.00118,'cm^3/(mol*s)'), n=4.34, Ea=(145.98,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CdCsS """, @@ -36636,7 +36636,7 @@ kinetics = Arrhenius(A=(0.0186,'cm^3/(mol*s)'), n=4.34, Ea=(198.447,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CSS """, @@ -36649,7 +36649,7 @@ kinetics = Arrhenius(A=(0.00579,'cm^3/(mol*s)'), n=4.34, Ea=(197.192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CSCsS """, @@ -36662,7 +36662,7 @@ kinetics = Arrhenius(A=(0.00397,'cm^3/(mol*s)'), n=4.34, Ea=(133.972,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CtS """, @@ -36675,7 +36675,7 @@ kinetics = Arrhenius(A=(0.00184,'cm^3/(mol*s)'), n=4.34, Ea=(129.369,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CtCsS """, @@ -36688,7 +36688,7 @@ kinetics = Arrhenius(A=(0.00188,'cm^3/(mol*s)'), n=4.34, Ea=(137.946,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CbS """, @@ -36701,7 +36701,7 @@ kinetics = Arrhenius(A=(0.000795,'cm^3/(mol*s)'), n=4.34, Ea=(127.068,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CbCsS """, @@ -36714,7 +36714,7 @@ kinetics = Arrhenius(A=(0.0216,'cm^3/(mol*s)'), n=4.34, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;CS_pri_rad """, @@ -36727,7 +36727,7 @@ kinetics = Arrhenius(A=(0.0162,'cm^3/(mol*s)'), n=4.34, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;CS_rad/Cs """, @@ -36740,7 +36740,7 @@ kinetics = Arrhenius(A=(0.00906,'cm^3/(mol*s)'), n=4.34, Ea=(86.7343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;CS_rad/Cd """, @@ -36753,7 +36753,7 @@ kinetics = Arrhenius(A=(0.0253,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;CS_rad/Ct """, @@ -36766,7 +36766,7 @@ kinetics = Arrhenius(A=(0.216,'cm^3/(mol*s)'), n=4.34, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;H_rad """, @@ -36779,7 +36779,7 @@ kinetics = Arrhenius(A=(0.00512,'cm^3/(mol*s)'), n=4.34, Ea=(21.6313,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_methyl """, @@ -36792,7 +36792,7 @@ kinetics = Arrhenius(A=(0.000879,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/Cs """, @@ -36805,7 +36805,7 @@ kinetics = Arrhenius(A=(0.00124,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/NonDeC """, @@ -36818,7 +36818,7 @@ kinetics = Arrhenius(A=(0.00152,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/Cs3 """, @@ -36831,7 +36831,7 @@ kinetics = Arrhenius(A=(0.0278,'cm^3/(mol*s)'), n=4.34, Ea=(67.3624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/Cd """, @@ -36844,7 +36844,7 @@ kinetics = Arrhenius(A=(0.0105,'cm^3/(mol*s)'), n=4.34, Ea=(74.8936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CdCs """, @@ -36857,7 +36857,7 @@ kinetics = Arrhenius(A=(0.00199,'cm^3/(mol*s)'), n=4.34, Ea=(76.9856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/CdCs2 """, @@ -36870,7 +36870,7 @@ kinetics = Arrhenius(A=(0.0418,'cm^3/(mol*s)'), n=4.34, Ea=(109.621,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CdCd """, @@ -36883,7 +36883,7 @@ kinetics = Arrhenius(A=(0.00228,'cm^3/(mol*s)'), n=4.34, Ea=(111.294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/CdCdCs """, @@ -36896,7 +36896,7 @@ kinetics = Arrhenius(A=(0.00707,'cm^3/(mol*s)'), n=4.34, Ea=(53.8899,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/Ct """, @@ -36909,7 +36909,7 @@ kinetics = Arrhenius(A=(0.00284,'cm^3/(mol*s)'), n=4.34, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CtCs """, @@ -36922,7 +36922,7 @@ kinetics = Arrhenius(A=(0.0013,'cm^3/(mol*s)'), n=4.34, Ea=(61.9232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/CtCs2 """, @@ -36935,7 +36935,7 @@ kinetics = Arrhenius(A=(0.0127,'cm^3/(mol*s)'), n=4.34, Ea=(85.3536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CtCt """, @@ -36948,7 +36948,7 @@ kinetics = Arrhenius(A=(0.000624,'cm^3/(mol*s)'), n=4.34, Ea=(89.956,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/CtCtCs """, @@ -36961,7 +36961,7 @@ kinetics = Arrhenius(A=(0.0129,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/Cb """, @@ -36974,7 +36974,7 @@ kinetics = Arrhenius(A=(0.00661,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CbCs """, @@ -36987,7 +36987,7 @@ kinetics = Arrhenius(A=(0.000395,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/CbCs2 """, @@ -37000,7 +37000,7 @@ kinetics = Arrhenius(A=(0.00552,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;Cd_pri_rad """, @@ -37013,7 +37013,7 @@ kinetics = Arrhenius(A=(0.0038,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/NonDeC """, @@ -37026,7 +37026,7 @@ kinetics = Arrhenius(A=(0.000699,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/Ct """, @@ -37039,7 +37039,7 @@ kinetics = Arrhenius(A=(0.00255,'cm^3/(mol*s)'), n=4.34, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/Cd """, @@ -37052,7 +37052,7 @@ kinetics = Arrhenius(A=(0.00702,'cm^3/(mol*s)'), n=4.34, Ea=(-16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;Cb_rad """, @@ -37065,7 +37065,7 @@ kinetics = Arrhenius(A=(0.0157,'cm^3/(mol*s)'), n=4.34, Ea=(56.484,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;Cd_Cdd_rad/H """, @@ -37078,7 +37078,7 @@ kinetics = Arrhenius(A=(0.00205,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/S """, @@ -37091,7 +37091,7 @@ kinetics = Arrhenius(A=(0.007,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CsS """, @@ -37104,7 +37104,7 @@ kinetics = Arrhenius(A=(0.00495,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/Cs2S """, @@ -37117,7 +37117,7 @@ kinetics = Arrhenius(A=(0.0167,'cm^3/(mol*s)'), n=4.34, Ea=(82.0064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/CS """, @@ -37130,7 +37130,7 @@ kinetics = Arrhenius(A=(0.0317,'cm^3/(mol*s)'), n=4.34, Ea=(94.14,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CSCs """, @@ -37143,7 +37143,7 @@ kinetics = Arrhenius(A=(0.0178,'cm^3/(mol*s)'), n=4.34, Ea=(104.6,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/CSCs2 """, @@ -37156,7 +37156,7 @@ kinetics = Arrhenius(A=(0.0132,'cm^3/(mol*s)'), n=4.34, Ea=(3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/NonDeS """, @@ -37169,7 +37169,7 @@ kinetics = Arrhenius(A=(0.0221,'cm^3/(mol*s)'), n=4.34, Ea=(58.9944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/CS """, @@ -37182,7 +37182,7 @@ kinetics = Arrhenius(A=(0.0331,'cm^3/(mol*s)'), n=4.34, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CdS """, @@ -37195,7 +37195,7 @@ kinetics = Arrhenius(A=(0.00519,'cm^3/(mol*s)'), n=4.34, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/CdCsS """, @@ -37208,7 +37208,7 @@ kinetics = Arrhenius(A=(0.26,'cm^3/(mol*s)'), n=4.34, Ea=(122.591,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CSS """, @@ -37221,7 +37221,7 @@ kinetics = Arrhenius(A=(0.0843,'cm^3/(mol*s)'), n=4.34, Ea=(128.03,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/CSCsS """, @@ -37234,7 +37234,7 @@ kinetics = Arrhenius(A=(0.0168,'cm^3/(mol*s)'), n=4.34, Ea=(74.4752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CtS """, @@ -37247,7 +37247,7 @@ kinetics = Arrhenius(A=(0.00806,'cm^3/(mol*s)'), n=4.34, Ea=(77.8224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/CtCsS """, @@ -37260,7 +37260,7 @@ kinetics = Arrhenius(A=(0.00793,'cm^3/(mol*s)'), n=4.34, Ea=(73.22,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CbS """, @@ -37273,7 +37273,7 @@ kinetics = Arrhenius(A=(0.00349,'cm^3/(mol*s)'), n=4.34, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;C_rad/CbCsS """, @@ -37286,7 +37286,7 @@ kinetics = Arrhenius(A=(0.019,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;CS_pri_rad """, @@ -37299,7 +37299,7 @@ kinetics = Arrhenius(A=(0.0148,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;CS_rad/Cs """, @@ -37312,7 +37312,7 @@ kinetics = Arrhenius(A=(0.0227,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;CS_rad/S """, @@ -37325,7 +37325,7 @@ kinetics = Arrhenius(A=(0.0223,'cm^3/(mol*s)'), n=4.34, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;CS_rad/Ct """, @@ -37338,7 +37338,7 @@ kinetics = Arrhenius(A=(0.26,'cm^3/(mol*s)'), n=4.34, Ea=(85.7302,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;H_rad """, @@ -37351,7 +37351,7 @@ kinetics = Arrhenius(A=(0.00615,'cm^3/(mol*s)'), n=4.34, Ea=(147.193,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_methyl """, @@ -37364,7 +37364,7 @@ kinetics = Arrhenius(A=(0.00106,'cm^3/(mol*s)'), n=4.34, Ea=(130.499,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/Cs """, @@ -37377,7 +37377,7 @@ kinetics = Arrhenius(A=(0.00149,'cm^3/(mol*s)'), n=4.34, Ea=(119.537,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/NonDeC """, @@ -37390,7 +37390,7 @@ kinetics = Arrhenius(A=(0.00183,'cm^3/(mol*s)'), n=4.34, Ea=(115.018,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/Cs3 """, @@ -37403,7 +37403,7 @@ kinetics = Arrhenius(A=(0.0334,'cm^3/(mol*s)'), n=4.34, Ea=(184.473,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/Cd """, @@ -37416,7 +37416,7 @@ kinetics = Arrhenius(A=(0.0126,'cm^3/(mol*s)'), n=4.34, Ea=(172.59,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CdCs """, @@ -37429,7 +37429,7 @@ kinetics = Arrhenius(A=(0.00239,'cm^3/(mol*s)'), n=4.34, Ea=(168.071,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/CdCs2 """, @@ -37442,7 +37442,7 @@ kinetics = Arrhenius(A=(0.0502,'cm^3/(mol*s)'), n=4.34, Ea=(210.79,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CdCd """, @@ -37455,7 +37455,7 @@ kinetics = Arrhenius(A=(0.00275,'cm^3/(mol*s)'), n=4.34, Ea=(111.671,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/CdCdCs """, @@ -37468,7 +37468,7 @@ kinetics = Arrhenius(A=(0.0085,'cm^3/(mol*s)'), n=4.34, Ea=(179.452,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/Ct """, @@ -37481,7 +37481,7 @@ kinetics = Arrhenius(A=(0.00341,'cm^3/(mol*s)'), n=4.34, Ea=(166.607,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CtCs """, @@ -37494,7 +37494,7 @@ kinetics = Arrhenius(A=(0.00157,'cm^3/(mol*s)'), n=4.34, Ea=(164.473,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/CtCs2 """, @@ -37507,7 +37507,7 @@ kinetics = Arrhenius(A=(0.0153,'cm^3/(mol*s)'), n=4.34, Ea=(102.341,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CtCt """, @@ -37520,7 +37520,7 @@ kinetics = Arrhenius(A=(0.00075,'cm^3/(mol*s)'), n=4.34, Ea=(99.8721,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/CtCtCs """, @@ -37533,7 +37533,7 @@ kinetics = Arrhenius(A=(0.0155,'cm^3/(mol*s)'), n=4.34, Ea=(173.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/Cb """, @@ -37546,7 +37546,7 @@ kinetics = Arrhenius(A=(0.00794,'cm^3/(mol*s)'), n=4.34, Ea=(162.699,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CbCs """, @@ -37559,7 +37559,7 @@ kinetics = Arrhenius(A=(0.000475,'cm^3/(mol*s)'), n=4.34, Ea=(164.306,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/CbCs2 """, @@ -37572,7 +37572,7 @@ kinetics = Arrhenius(A=(0.00663,'cm^3/(mol*s)'), n=4.34, Ea=(-8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;Cd_pri_rad """, @@ -37585,7 +37585,7 @@ kinetics = Arrhenius(A=(0.00457,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/NonDeC """, @@ -37598,7 +37598,7 @@ kinetics = Arrhenius(A=(0.00306,'cm^3/(mol*s)'), n=4.34, Ea=(106.064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/Cd """, @@ -37611,7 +37611,7 @@ kinetics = Arrhenius(A=(0.00068,'cm^3/(mol*s)'), n=4.34, Ea=(28.7441,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/Ct """, @@ -37624,7 +37624,7 @@ kinetics = Arrhenius(A=(0.00844,'cm^3/(mol*s)'), n=4.34, Ea=(-19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;Cb_rad """, @@ -37637,7 +37637,7 @@ kinetics = Arrhenius(A=(0.0189,'cm^3/(mol*s)'), n=4.34, Ea=(153.427,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;Cd_Cdd_rad/H """, @@ -37650,7 +37650,7 @@ kinetics = Arrhenius(A=(0.00246,'cm^3/(mol*s)'), n=4.34, Ea=(154.808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/S """, @@ -37663,7 +37663,7 @@ kinetics = Arrhenius(A=(0.00841,'cm^3/(mol*s)'), n=4.34, Ea=(142.925,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CsS """, @@ -37676,7 +37676,7 @@ kinetics = Arrhenius(A=(0.00595,'cm^3/(mol*s)'), n=4.34, Ea=(132.842,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/Cs2S """, @@ -37689,7 +37689,7 @@ kinetics = Arrhenius(A=(0.0201,'cm^3/(mol*s)'), n=4.34, Ea=(130.708,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/CS """, @@ -37702,7 +37702,7 @@ kinetics = Arrhenius(A=(0.0381,'cm^3/(mol*s)'), n=4.34, Ea=(119.37,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CSCs """, @@ -37715,7 +37715,7 @@ kinetics = Arrhenius(A=(0.0214,'cm^3/(mol*s)'), n=4.34, Ea=(110.332,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/CSCs2 """, @@ -37728,7 +37728,7 @@ kinetics = Arrhenius(A=(0.0158,'cm^3/(mol*s)'), n=4.34, Ea=(76.6927,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/NonDeS """, @@ -37741,7 +37741,7 @@ kinetics = Arrhenius(A=(0.0265,'cm^3/(mol*s)'), n=4.34, Ea=(58.827,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/CS """, @@ -37754,7 +37754,7 @@ kinetics = Arrhenius(A=(0.0398,'cm^3/(mol*s)'), n=4.34, Ea=(189.284,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CdS """, @@ -37767,7 +37767,7 @@ kinetics = Arrhenius(A=(0.00623,'cm^3/(mol*s)'), n=4.34, Ea=(184.807,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/CdCsS """, @@ -37780,7 +37780,7 @@ kinetics = Arrhenius(A=(0.313,'cm^3/(mol*s)'), n=4.34, Ea=(237.275,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CSS """, @@ -37793,7 +37793,7 @@ kinetics = Arrhenius(A=(0.101,'cm^3/(mol*s)'), n=4.34, Ea=(236.019,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/CSCsS """, @@ -37806,7 +37806,7 @@ kinetics = Arrhenius(A=(0.0202,'cm^3/(mol*s)'), n=4.34, Ea=(172.799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CtS """, @@ -37819,7 +37819,7 @@ kinetics = Arrhenius(A=(0.00968,'cm^3/(mol*s)'), n=4.34, Ea=(168.197,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/CtCsS """, @@ -37832,7 +37832,7 @@ kinetics = Arrhenius(A=(0.00953,'cm^3/(mol*s)'), n=4.34, Ea=(176.774,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CbS """, @@ -37845,7 +37845,7 @@ kinetics = Arrhenius(A=(0.00419,'cm^3/(mol*s)'), n=4.34, Ea=(165.896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;C_rad/CbCsS """, @@ -37858,7 +37858,7 @@ kinetics = Arrhenius(A=(0.0229,'cm^3/(mol*s)'), n=4.34, Ea=(49.4967,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;CS_pri_rad """, @@ -37871,7 +37871,7 @@ kinetics = Arrhenius(A=(0.0178,'cm^3/(mol*s)'), n=4.34, Ea=(53.0113,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;CS_rad/Cs """, @@ -37884,7 +37884,7 @@ kinetics = Arrhenius(A=(0.0272,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;CS_rad/S """, @@ -37897,7 +37897,7 @@ kinetics = Arrhenius(A=(0.00958,'cm^3/(mol*s)'), n=4.34, Ea=(125.562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;CS_rad/Cd """, @@ -37910,7 +37910,7 @@ kinetics = Arrhenius(A=(0.000598,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/Ct """, @@ -37923,7 +37923,7 @@ kinetics = Arrhenius(A=(26000,'cm^3/(mol*s)'), n=3.06, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;H_rad """, @@ -37936,7 +37936,7 @@ kinetics = Arrhenius(A=(470,'cm^3/(mol*s)'), n=3.06, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_methyl """, @@ -37949,7 +37949,7 @@ kinetics = Arrhenius(A=(33.4,'cm^3/(mol*s)'), n=3.06, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H2/Cs """, @@ -37962,7 +37962,7 @@ kinetics = Arrhenius(A=(0.000719,'cm^3/(mol*s)'), n=4.34, Ea=(67.5716,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/Ct """, @@ -37975,7 +37975,7 @@ kinetics = Arrhenius(A=(67.6,'cm^3/(mol*s)'), n=3.06, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H/NonDeC """, @@ -37988,7 +37988,7 @@ kinetics = Arrhenius(A=(258,'cm^3/(mol*s)'), n=3.06, Ea=(-12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/Cs3 """, @@ -38001,7 +38001,7 @@ kinetics = Arrhenius(A=(620,'cm^3/(mol*s)'), n=3.06, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;Cd_pri_rad """, @@ -38014,7 +38014,7 @@ kinetics = Arrhenius(A=(258,'cm^3/(mol*s)'), n=3.06, Ea=(-12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;Cd_rad/NonDeC """, @@ -38027,7 +38027,7 @@ kinetics = Arrhenius(A=(220,'cm^3/(mol*s)'), n=3.06, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;Cd_rad/Cd """, @@ -38040,7 +38040,7 @@ kinetics = Arrhenius(A=(38.6,'cm^3/(mol*s)'), n=3.06, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;Cd_rad/Ct """, @@ -38053,7 +38053,7 @@ kinetics = Arrhenius(A=(484,'cm^3/(mol*s)'), n=3.06, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H2/Cd """, @@ -38066,7 +38066,7 @@ kinetics = Arrhenius(A=(232,'cm^3/(mol*s)'), n=3.06, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H/CdCs """, @@ -38079,7 +38079,7 @@ kinetics = Arrhenius(A=(40.2,'cm^3/(mol*s)'), n=3.06, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/CdCs2 """, @@ -38092,7 +38092,7 @@ kinetics = Arrhenius(A=(318,'cm^3/(mol*s)'), n=3.06, Ea=(66.5256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H/CdCd """, @@ -38105,7 +38105,7 @@ kinetics = Arrhenius(A=(17.04,'cm^3/(mol*s)'), n=3.06, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/CdCdCs """, @@ -38118,7 +38118,7 @@ kinetics = Arrhenius(A=(226,'cm^3/(mol*s)'), n=3.06, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H2/Ct """, @@ -38131,7 +38131,7 @@ kinetics = Arrhenius(A=(79.4,'cm^3/(mol*s)'), n=3.06, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H/CtCs """, @@ -38144,7 +38144,7 @@ kinetics = Arrhenius(A=(25.6,'cm^3/(mol*s)'), n=3.06, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/CtCs2 """, @@ -38157,7 +38157,7 @@ kinetics = Arrhenius(A=(79.8,'cm^3/(mol*s)'), n=3.06, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H/CtCt """, @@ -38170,7 +38170,7 @@ kinetics = Arrhenius(A=(6.28,'cm^3/(mol*s)'), n=3.06, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/CtCtCs """, @@ -38183,7 +38183,7 @@ kinetics = Arrhenius(A=(866,'cm^3/(mol*s)'), n=3.06, Ea=(-13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;Cb_rad """, @@ -38196,7 +38196,7 @@ kinetics = Arrhenius(A=(167.6,'cm^3/(mol*s)'), n=3.06, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H2/Cb """, @@ -38209,7 +38209,7 @@ kinetics = Arrhenius(A=(25.8,'cm^3/(mol*s)'), n=3.06, Ea=(17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H/CbCs """, @@ -38222,7 +38222,7 @@ kinetics = Arrhenius(A=(10.78,'cm^3/(mol*s)'), n=3.06, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/CbCs2 """, @@ -38235,7 +38235,7 @@ kinetics = Arrhenius(A=(59,'cm^3/(mol*s)'), n=3.06, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H2/S """, @@ -38248,7 +38248,7 @@ kinetics = Arrhenius(A=(127,'cm^3/(mol*s)'), n=3.06, Ea=(-0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H/CsS """, @@ -38261,7 +38261,7 @@ kinetics = Arrhenius(A=(39.6,'cm^3/(mol*s)'), n=3.06, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/Cs2S """, @@ -38274,7 +38274,7 @@ kinetics = Arrhenius(A=(118.8,'cm^3/(mol*s)'), n=3.06, Ea=(49.3712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H2/CS """, @@ -38287,7 +38287,7 @@ kinetics = Arrhenius(A=(95.2,'cm^3/(mol*s)'), n=3.06, Ea=(55.2288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H/CSCs """, @@ -38300,7 +38300,7 @@ kinetics = Arrhenius(A=(62.6,'cm^3/(mol*s)'), n=3.06, Ea=(63.1784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/CSCs2 """, @@ -38313,7 +38313,7 @@ kinetics = Arrhenius(A=(362,'cm^3/(mol*s)'), n=3.06, Ea=(-9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;Cd_rad/NonDeS """, @@ -38326,7 +38326,7 @@ kinetics = Arrhenius(A=(230,'cm^3/(mol*s)'), n=3.06, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;Cd_rad/CS """, @@ -38339,7 +38339,7 @@ kinetics = Arrhenius(A=(121.6,'cm^3/(mol*s)'), n=3.06, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H/CdS """, @@ -38352,7 +38352,7 @@ kinetics = Arrhenius(A=(28.6,'cm^3/(mol*s)'), n=3.06, Ea=(35.564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/CdCsS """, @@ -38365,7 +38365,7 @@ kinetics = Arrhenius(A=(260,'cm^3/(mol*s)'), n=3.06, Ea=(81.588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H/CSS """, @@ -38378,7 +38378,7 @@ kinetics = Arrhenius(A=(102.6,'cm^3/(mol*s)'), n=3.06, Ea=(85.772,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/CSCsS """, @@ -38391,7 +38391,7 @@ kinetics = Arrhenius(A=(182.8,'cm^3/(mol*s)'), n=3.06, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H/CtS """, @@ -38404,7 +38404,7 @@ kinetics = Arrhenius(A=(59.8,'cm^3/(mol*s)'), n=3.06, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/CtCsS """, @@ -38417,7 +38417,7 @@ kinetics = Arrhenius(A=(82.2,'cm^3/(mol*s)'), n=3.06, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/H/CbS """, @@ -38430,7 +38430,7 @@ kinetics = Arrhenius(A=(21.8,'cm^3/(mol*s)'), n=3.06, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;C_rad/CbCsS """, @@ -38443,7 +38443,7 @@ kinetics = Arrhenius(A=(1288,'cm^3/(mol*s)'), n=3.06, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;CS_pri_rad """, @@ -38456,7 +38456,7 @@ kinetics = Arrhenius(A=(796,'cm^3/(mol*s)'), n=3.06, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;CS_rad/Cs """, @@ -38469,7 +38469,7 @@ kinetics = Arrhenius(A=(480,'cm^3/(mol*s)'), n=3.06, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;CS_rad/S """, @@ -38482,7 +38482,7 @@ kinetics = Arrhenius(A=(17500,'cm^3/(mol*s)'), n=3.06, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;H_rad """, @@ -38495,7 +38495,7 @@ kinetics = Arrhenius(A=(316,'cm^3/(mol*s)'), n=3.06, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_methyl """, @@ -38508,7 +38508,7 @@ kinetics = Arrhenius(A=(20.8,'cm^3/(mol*s)'), n=3.06, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/Cs """, @@ -38521,7 +38521,7 @@ kinetics = Arrhenius(A=(39.1,'cm^3/(mol*s)'), n=3.06, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/NonDeC """, @@ -38534,7 +38534,7 @@ kinetics = Arrhenius(A=(138,'cm^3/(mol*s)'), n=3.06, Ea=(-13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/Cs3 """, @@ -38547,7 +38547,7 @@ kinetics = Arrhenius(A=(417,'cm^3/(mol*s)'), n=3.06, Ea=(-8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;Cd_pri_rad """, @@ -38560,7 +38560,7 @@ kinetics = Arrhenius(A=(161,'cm^3/(mol*s)'), n=3.06, Ea=(-12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/NonDeC """, @@ -38573,7 +38573,7 @@ kinetics = Arrhenius(A=(148,'cm^3/(mol*s)'), n=3.06, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/Cd """, @@ -38586,7 +38586,7 @@ kinetics = Arrhenius(A=(26,'cm^3/(mol*s)'), n=3.06, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/Ct """, @@ -38599,7 +38599,7 @@ kinetics = Arrhenius(A=(434,'cm^3/(mol*s)'), n=3.06, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/Cd """, @@ -38612,7 +38612,7 @@ kinetics = Arrhenius(A=(193,'cm^3/(mol*s)'), n=3.06, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CdCs """, @@ -38625,7 +38625,7 @@ kinetics = Arrhenius(A=(31,'cm^3/(mol*s)'), n=3.06, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CdCs2 """, @@ -38638,7 +38638,7 @@ kinetics = Arrhenius(A=(381,'cm^3/(mol*s)'), n=3.06, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CdCd """, @@ -38651,7 +38651,7 @@ kinetics = Arrhenius(A=(18.9,'cm^3/(mol*s)'), n=3.06, Ea=(53.1368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CdCdCs """, @@ -38664,7 +38664,7 @@ kinetics = Arrhenius(A=(189,'cm^3/(mol*s)'), n=3.06, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/Ct """, @@ -38677,7 +38677,7 @@ kinetics = Arrhenius(A=(61.4,'cm^3/(mol*s)'), n=3.06, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CtCs """, @@ -38690,7 +38690,7 @@ kinetics = Arrhenius(A=(18.4,'cm^3/(mol*s)'), n=3.06, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CtCs2 """, @@ -38703,7 +38703,7 @@ kinetics = Arrhenius(A=(82.4,'cm^3/(mol*s)'), n=3.06, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CtCt """, @@ -38716,7 +38716,7 @@ kinetics = Arrhenius(A=(6.02,'cm^3/(mol*s)'), n=3.06, Ea=(39.748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CtCtCs """, @@ -38729,7 +38729,7 @@ kinetics = Arrhenius(A=(583,'cm^3/(mol*s)'), n=3.06, Ea=(-15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;Cb_rad """, @@ -38742,7 +38742,7 @@ kinetics = Arrhenius(A=(150,'cm^3/(mol*s)'), n=3.06, Ea=(11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/Cb """, @@ -38755,7 +38755,7 @@ kinetics = Arrhenius(A=(21.5,'cm^3/(mol*s)'), n=3.06, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CbCs """, @@ -38768,7 +38768,7 @@ kinetics = Arrhenius(A=(8.33,'cm^3/(mol*s)'), n=3.06, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CbCs2 """, @@ -38781,7 +38781,7 @@ kinetics = Arrhenius(A=(42.9,'cm^3/(mol*s)'), n=3.06, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/S """, @@ -38794,7 +38794,7 @@ kinetics = Arrhenius(A=(85.5,'cm^3/(mol*s)'), n=3.06, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CsS """, @@ -38807,7 +38807,7 @@ kinetics = Arrhenius(A=(24.8,'cm^3/(mol*s)'), n=3.06, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/Cs2S """, @@ -38820,7 +38820,7 @@ kinetics = Arrhenius(A=(232,'cm^3/(mol*s)'), n=3.06, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/CS """, @@ -38833,7 +38833,7 @@ kinetics = Arrhenius(A=(172,'cm^3/(mol*s)'), n=3.06, Ea=(43.5136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CSCs """, @@ -38846,7 +38846,7 @@ kinetics = Arrhenius(A=(105,'cm^3/(mol*s)'), n=3.06, Ea=(52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CSCs2 """, @@ -38859,7 +38859,7 @@ kinetics = Arrhenius(A=(263,'cm^3/(mol*s)'), n=3.06, Ea=(-12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/NonDeS """, @@ -38872,7 +38872,7 @@ kinetics = Arrhenius(A=(155,'cm^3/(mol*s)'), n=3.06, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/CS """, @@ -38885,7 +38885,7 @@ kinetics = Arrhenius(A=(118,'cm^3/(mol*s)'), n=3.06, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CdS """, @@ -38898,7 +38898,7 @@ kinetics = Arrhenius(A=(25.8,'cm^3/(mol*s)'), n=3.06, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CdCsS """, @@ -38911,7 +38911,7 @@ kinetics = Arrhenius(A=(549,'cm^3/(mol*s)'), n=3.06, Ea=(68.6176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CSS """, @@ -38924,7 +38924,7 @@ kinetics = Arrhenius(A=(200,'cm^3/(mol*s)'), n=3.06, Ea=(73.22,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CSCsS """, @@ -38937,7 +38937,7 @@ kinetics = Arrhenius(A=(164,'cm^3/(mol*s)'), n=3.06, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CtS """, @@ -38950,7 +38950,7 @@ kinetics = Arrhenius(A=(49.8,'cm^3/(mol*s)'), n=3.06, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CtCsS """, @@ -38963,7 +38963,7 @@ kinetics = Arrhenius(A=(79.6,'cm^3/(mol*s)'), n=3.06, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CbS """, @@ -38976,7 +38976,7 @@ kinetics = Arrhenius(A=(19.6,'cm^3/(mol*s)'), n=3.06, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CbCsS """, @@ -38989,7 +38989,7 @@ kinetics = Arrhenius(A=(497,'cm^3/(mol*s)'), n=3.06, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;CS_rad/Cs """, @@ -39002,7 +39002,7 @@ kinetics = Arrhenius(A=(348,'cm^3/(mol*s)'), n=3.06, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;CS_rad/S """, @@ -39015,7 +39015,7 @@ kinetics = Arrhenius(A=(24000,'cm^3/(mol*s)'), n=3.06, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;H_rad """, @@ -39028,7 +39028,7 @@ kinetics = Arrhenius(A=(433,'cm^3/(mol*s)'), n=3.06, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_methyl """, @@ -39041,7 +39041,7 @@ kinetics = Arrhenius(A=(28.9,'cm^3/(mol*s)'), n=3.06, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/Cs """, @@ -39054,7 +39054,7 @@ kinetics = Arrhenius(A=(54.9,'cm^3/(mol*s)'), n=3.06, Ea=(-12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H/NonDeC """, @@ -39067,7 +39067,7 @@ kinetics = Arrhenius(A=(197,'cm^3/(mol*s)'), n=3.06, Ea=(-20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/Cs3 """, @@ -39080,7 +39080,7 @@ kinetics = Arrhenius(A=(571,'cm^3/(mol*s)'), n=3.06, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;Cd_pri_rad """, @@ -39093,7 +39093,7 @@ kinetics = Arrhenius(A=(224,'cm^3/(mol*s)'), n=3.06, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;Cd_rad/NonDeC """, @@ -39106,7 +39106,7 @@ kinetics = Arrhenius(A=(203,'cm^3/(mol*s)'), n=3.06, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;Cd_rad/Cd """, @@ -39119,7 +39119,7 @@ kinetics = Arrhenius(A=(35.7,'cm^3/(mol*s)'), n=3.06, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;Cd_rad/Ct """, @@ -39132,7 +39132,7 @@ kinetics = Arrhenius(A=(340,'cm^3/(mol*s)'), n=3.06, Ea=(16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/Cd """, @@ -39145,7 +39145,7 @@ kinetics = Arrhenius(A=(152,'cm^3/(mol*s)'), n=3.06, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CdCs """, @@ -39158,7 +39158,7 @@ kinetics = Arrhenius(A=(24.8,'cm^3/(mol*s)'), n=3.06, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/CdCs2 """, @@ -39171,7 +39171,7 @@ kinetics = Arrhenius(A=(170,'cm^3/(mol*s)'), n=3.06, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CdCd """, @@ -39184,7 +39184,7 @@ kinetics = Arrhenius(A=(8.52,'cm^3/(mol*s)'), n=3.06, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/CdCdCs """, @@ -39197,7 +39197,7 @@ kinetics = Arrhenius(A=(227,'cm^3/(mol*s)'), n=3.06, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/Ct """, @@ -39210,7 +39210,7 @@ kinetics = Arrhenius(A=(74.6,'cm^3/(mol*s)'), n=3.06, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CtCs """, @@ -39223,7 +39223,7 @@ kinetics = Arrhenius(A=(22.6,'cm^3/(mol*s)'), n=3.06, Ea=(5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/CtCs2 """, @@ -39236,7 +39236,7 @@ kinetics = Arrhenius(A=(86.7,'cm^3/(mol*s)'), n=3.06, Ea=(32.6352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CtCt """, @@ -39249,7 +39249,7 @@ kinetics = Arrhenius(A=(6.41,'cm^3/(mol*s)'), n=3.06, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/CtCtCs """, @@ -39262,7 +39262,7 @@ kinetics = Arrhenius(A=(799,'cm^3/(mol*s)'), n=3.06, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;Cb_rad """, @@ -39275,7 +39275,7 @@ kinetics = Arrhenius(A=(118,'cm^3/(mol*s)'), n=3.06, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/Cb """, @@ -39288,7 +39288,7 @@ kinetics = Arrhenius(A=(17,'cm^3/(mol*s)'), n=3.06, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CbCs """, @@ -39301,7 +39301,7 @@ kinetics = Arrhenius(A=(6.66,'cm^3/(mol*s)'), n=3.06, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/CbCs2 """, @@ -39314,7 +39314,7 @@ kinetics = Arrhenius(A=(64.9,'cm^3/(mol*s)'), n=3.06, Ea=(-2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/S """, @@ -39327,7 +39327,7 @@ kinetics = Arrhenius(A=(131,'cm^3/(mol*s)'), n=3.06, Ea=(-8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CsS """, @@ -39340,7 +39340,7 @@ kinetics = Arrhenius(A=(38.3,'cm^3/(mol*s)'), n=3.06, Ea=(-14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/Cs2S """, @@ -39353,7 +39353,7 @@ kinetics = Arrhenius(A=(109,'cm^3/(mol*s)'), n=3.06, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/CS """, @@ -39366,7 +39366,7 @@ kinetics = Arrhenius(A=(82,'cm^3/(mol*s)'), n=3.06, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CSCs """, @@ -39379,7 +39379,7 @@ kinetics = Arrhenius(A=(50.6,'cm^3/(mol*s)'), n=3.06, Ea=(39.3296,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/CSCs2 """, @@ -39392,7 +39392,7 @@ kinetics = Arrhenius(A=(398,'cm^3/(mol*s)'), n=3.06, Ea=(-16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;Cd_rad/NonDeS """, @@ -39405,7 +39405,7 @@ kinetics = Arrhenius(A=(212,'cm^3/(mol*s)'), n=3.06, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;Cd_rad/CS """, @@ -39418,7 +39418,7 @@ kinetics = Arrhenius(A=(102,'cm^3/(mol*s)'), n=3.06, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CdS """, @@ -39431,7 +39431,7 @@ kinetics = Arrhenius(A=(22.5,'cm^3/(mol*s)'), n=3.06, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/CdCsS """, @@ -39444,7 +39444,7 @@ kinetics = Arrhenius(A=(285,'cm^3/(mol*s)'), n=3.06, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CSS """, @@ -39457,7 +39457,7 @@ kinetics = Arrhenius(A=(105,'cm^3/(mol*s)'), n=3.06, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/CSCsS """, @@ -39470,7 +39470,7 @@ kinetics = Arrhenius(A=(218,'cm^3/(mol*s)'), n=3.06, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CtS """, @@ -39483,7 +39483,7 @@ kinetics = Arrhenius(A=(66.8,'cm^3/(mol*s)'), n=3.06, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/CtCsS """, @@ -39496,7 +39496,7 @@ kinetics = Arrhenius(A=(68.6,'cm^3/(mol*s)'), n=3.06, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CbS """, @@ -39509,7 +39509,7 @@ kinetics = Arrhenius(A=(17.1,'cm^3/(mol*s)'), n=3.06, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;C_rad/CbCsS """, @@ -39522,7 +39522,7 @@ kinetics = Arrhenius(A=(1190,'cm^3/(mol*s)'), n=3.06, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;CS_pri_rad """, @@ -39535,7 +39535,7 @@ kinetics = Arrhenius(A=(689,'cm^3/(mol*s)'), n=3.06, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;CS_rad/Cs """, @@ -39548,7 +39548,7 @@ kinetics = Arrhenius(A=(527,'cm^3/(mol*s)'), n=3.06, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;CS_rad/S """, @@ -39561,7 +39561,7 @@ kinetics = Arrhenius(A=(10800,'cm^3/(mol*s)'), n=3.06, Ea=(-10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;H_rad """, @@ -39574,7 +39574,7 @@ kinetics = Arrhenius(A=(195,'cm^3/(mol*s)'), n=3.06, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_methyl """, @@ -39587,7 +39587,7 @@ kinetics = Arrhenius(A=(8.64,'cm^3/(mol*s)'), n=3.06, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H2/Cs """, @@ -39600,7 +39600,7 @@ kinetics = Arrhenius(A=(10.9,'cm^3/(mol*s)'), n=3.06, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H/NonDeC """, @@ -39613,7 +39613,7 @@ kinetics = Arrhenius(A=(25.9,'cm^3/(mol*s)'), n=3.06, Ea=(-25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/Cs3 """, @@ -39626,7 +39626,7 @@ kinetics = Arrhenius(A=(258,'cm^3/(mol*s)'), n=3.06, Ea=(-16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;Cd_pri_rad """, @@ -39639,7 +39639,7 @@ kinetics = Arrhenius(A=(67,'cm^3/(mol*s)'), n=3.06, Ea=(-22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;Cd_rad/NonDeC """, @@ -39652,7 +39652,7 @@ kinetics = Arrhenius(A=(91.6,'cm^3/(mol*s)'), n=3.06, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;Cd_rad/Cd """, @@ -39665,7 +39665,7 @@ kinetics = Arrhenius(A=(16.1,'cm^3/(mol*s)'), n=3.06, Ea=(-10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;Cd_rad/Ct """, @@ -39678,7 +39678,7 @@ kinetics = Arrhenius(A=(18.72,'cm^3/(mol*s)'), n=3.06, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H2/Cd """, @@ -39691,7 +39691,7 @@ kinetics = Arrhenius(A=(5.57,'cm^3/(mol*s)'), n=3.06, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H/CdCs """, @@ -39704,7 +39704,7 @@ kinetics = Arrhenius(A=(0.602,'cm^3/(mol*s)'), n=3.06, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/CdCs2 """, @@ -39717,7 +39717,7 @@ kinetics = Arrhenius(A=(1.14,'cm^3/(mol*s)'), n=3.06, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H/CdCd """, @@ -39730,7 +39730,7 @@ kinetics = Arrhenius(A=(0.0381,'cm^3/(mol*s)'), n=3.06, Ea=(44.3504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/CdCdCs """, @@ -39743,7 +39743,7 @@ kinetics = Arrhenius(A=(10.8,'cm^3/(mol*s)'), n=3.06, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H2/Ct """, @@ -39756,7 +39756,7 @@ kinetics = Arrhenius(A=(2.36,'cm^3/(mol*s)'), n=3.06, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H/CtCs """, @@ -39769,7 +39769,7 @@ kinetics = Arrhenius(A=(0.475,'cm^3/(mol*s)'), n=3.06, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/CtCs2 """, @@ -39782,7 +39782,7 @@ kinetics = Arrhenius(A=(0.436,'cm^3/(mol*s)'), n=3.06, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H/CtCt """, @@ -39795,7 +39795,7 @@ kinetics = Arrhenius(A=(0.0214,'cm^3/(mol*s)'), n=3.06, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/CtCtCs """, @@ -39808,7 +39808,7 @@ kinetics = Arrhenius(A=(360,'cm^3/(mol*s)'), n=3.06, Ea=(-23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;Cb_rad """, @@ -39821,7 +39821,7 @@ kinetics = Arrhenius(A=(6.48,'cm^3/(mol*s)'), n=3.06, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H2/Cb """, @@ -39834,7 +39834,7 @@ kinetics = Arrhenius(A=(0.621,'cm^3/(mol*s)'), n=3.06, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H/CbCs """, @@ -39847,7 +39847,7 @@ kinetics = Arrhenius(A=(0.162,'cm^3/(mol*s)'), n=3.06, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/CbCs2 """, @@ -39860,7 +39860,7 @@ kinetics = Arrhenius(A=(4.42,'cm^3/(mol*s)'), n=3.06, Ea=(-9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H2/S """, @@ -39873,7 +39873,7 @@ kinetics = Arrhenius(A=(5.91,'cm^3/(mol*s)'), n=3.06, Ea=(-15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H/CsS """, @@ -39886,7 +39886,7 @@ kinetics = Arrhenius(A=(1.15,'cm^3/(mol*s)'), n=3.06, Ea=(-21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/Cs2S """, @@ -39899,7 +39899,7 @@ kinetics = Arrhenius(A=(5.38,'cm^3/(mol*s)'), n=3.06, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H2/CS """, @@ -39912,7 +39912,7 @@ kinetics = Arrhenius(A=(2.69,'cm^3/(mol*s)'), n=3.06, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H/CSCs """, @@ -39925,7 +39925,7 @@ kinetics = Arrhenius(A=(1.1,'cm^3/(mol*s)'), n=3.06, Ea=(45.1872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/CSCs2 """, @@ -39938,7 +39938,7 @@ kinetics = Arrhenius(A=(27.1,'cm^3/(mol*s)'), n=3.06, Ea=(-23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;Cd_rad/NonDeS """, @@ -39951,7 +39951,7 @@ kinetics = Arrhenius(A=(95.5,'cm^3/(mol*s)'), n=3.06, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;Cd_rad/CS """, @@ -39964,7 +39964,7 @@ kinetics = Arrhenius(A=(0.845,'cm^3/(mol*s)'), n=3.06, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H/CdS """, @@ -39977,7 +39977,7 @@ kinetics = Arrhenius(A=(0.124,'cm^3/(mol*s)'), n=3.06, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/CdCsS """, @@ -39990,7 +39990,7 @@ kinetics = Arrhenius(A=(2.12,'cm^3/(mol*s)'), n=3.06, Ea=(60.2496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H/CSS """, @@ -40003,7 +40003,7 @@ kinetics = Arrhenius(A=(0.52,'cm^3/(mol*s)'), n=3.06, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/CSCsS """, @@ -40016,7 +40016,7 @@ kinetics = Arrhenius(A=(1.57,'cm^3/(mol*s)'), n=3.06, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H/CtS """, @@ -40029,7 +40029,7 @@ kinetics = Arrhenius(A=(0.319,'cm^3/(mol*s)'), n=3.06, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/CtCsS """, @@ -40042,7 +40042,7 @@ kinetics = Arrhenius(A=(0.571,'cm^3/(mol*s)'), n=3.06, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/H/CbS """, @@ -40055,7 +40055,7 @@ kinetics = Arrhenius(A=(0.0945,'cm^3/(mol*s)'), n=3.06, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;C_rad/CbCsS """, @@ -40068,7 +40068,7 @@ kinetics = Arrhenius(A=(535,'cm^3/(mol*s)'), n=3.06, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;CS_pri_rad """, @@ -40081,7 +40081,7 @@ kinetics = Arrhenius(A=(206,'cm^3/(mol*s)'), n=3.06, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;CS_rad/Cs """, @@ -40094,7 +40094,7 @@ kinetics = Arrhenius(A=(35.8,'cm^3/(mol*s)'), n=3.06, Ea=(-9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/CS;CS_rad/S """, @@ -40107,7 +40107,7 @@ kinetics = Arrhenius(A=(24300,'cm^3/(mol*s)'), n=3.06, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;H_rad """, @@ -40120,7 +40120,7 @@ kinetics = Arrhenius(A=(438,'cm^3/(mol*s)'), n=3.06, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_methyl """, @@ -40133,7 +40133,7 @@ kinetics = Arrhenius(A=(21,'cm^3/(mol*s)'), n=3.06, Ea=(-14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/Cs """, @@ -40146,7 +40146,7 @@ kinetics = Arrhenius(A=(28.7,'cm^3/(mol*s)'), n=3.06, Ea=(-20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/H/NonDeC """, @@ -40159,7 +40159,7 @@ kinetics = Arrhenius(A=(74,'cm^3/(mol*s)'), n=3.06, Ea=(-30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/Cs3 """, @@ -40172,7 +40172,7 @@ kinetics = Arrhenius(A=(577,'cm^3/(mol*s)'), n=3.06, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;Cd_pri_rad """, @@ -40185,7 +40185,7 @@ kinetics = Arrhenius(A=(163,'cm^3/(mol*s)'), n=3.06, Ea=(-24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;Cd_rad/NonDeC """, @@ -40198,7 +40198,7 @@ kinetics = Arrhenius(A=(205,'cm^3/(mol*s)'), n=3.06, Ea=(-0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;Cd_rad/Cd """, @@ -40211,7 +40211,7 @@ kinetics = Arrhenius(A=(36.1,'cm^3/(mol*s)'), n=3.06, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;Cd_rad/Ct """, @@ -40224,7 +40224,7 @@ kinetics = Arrhenius(A=(306,'cm^3/(mol*s)'), n=3.06, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/Cd """, @@ -40237,7 +40237,7 @@ kinetics = Arrhenius(A=(98.3,'cm^3/(mol*s)'), n=3.06, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CdCs """, @@ -40250,7 +40250,7 @@ kinetics = Arrhenius(A=(11.5,'cm^3/(mol*s)'), n=3.06, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/CdCs2 """, @@ -40263,7 +40263,7 @@ kinetics = Arrhenius(A=(135,'cm^3/(mol*s)'), n=3.06, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CdCd """, @@ -40276,7 +40276,7 @@ kinetics = Arrhenius(A=(4.89,'cm^3/(mol*s)'), n=3.06, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/CdCdCs """, @@ -40289,7 +40289,7 @@ kinetics = Arrhenius(A=(82.4,'cm^3/(mol*s)'), n=3.06, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/Ct """, @@ -40302,7 +40302,7 @@ kinetics = Arrhenius(A=(19.5,'cm^3/(mol*s)'), n=3.06, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CtCs """, @@ -40315,7 +40315,7 @@ kinetics = Arrhenius(A=(4.26,'cm^3/(mol*s)'), n=3.06, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/CtCs2 """, @@ -40328,7 +40328,7 @@ kinetics = Arrhenius(A=(11.3,'cm^3/(mol*s)'), n=3.06, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CtCt """, @@ -40341,7 +40341,7 @@ kinetics = Arrhenius(A=(0.603,'cm^3/(mol*s)'), n=3.06, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/CtCtCs """, @@ -40354,7 +40354,7 @@ kinetics = Arrhenius(A=(807,'cm^3/(mol*s)'), n=3.06, Ea=(-23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;Cb_rad """, @@ -40367,7 +40367,7 @@ kinetics = Arrhenius(A=(106,'cm^3/(mol*s)'), n=3.06, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/Cb """, @@ -40380,7 +40380,7 @@ kinetics = Arrhenius(A=(11,'cm^3/(mol*s)'), n=3.06, Ea=(-10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CbCs """, @@ -40393,7 +40393,7 @@ kinetics = Arrhenius(A=(3.1,'cm^3/(mol*s)'), n=3.06, Ea=(-16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/CbCs2 """, @@ -40406,7 +40406,7 @@ kinetics = Arrhenius(A=(68.5,'cm^3/(mol*s)'), n=3.06, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/S """, @@ -40419,7 +40419,7 @@ kinetics = Arrhenius(A=(99.4,'cm^3/(mol*s)'), n=3.06, Ea=(-18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CsS """, @@ -40432,7 +40432,7 @@ kinetics = Arrhenius(A=(20.9,'cm^3/(mol*s)'), n=3.06, Ea=(-26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/Cs2S """, @@ -40445,7 +40445,7 @@ kinetics = Arrhenius(A=(31,'cm^3/(mol*s)'), n=3.06, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/CS """, @@ -40458,7 +40458,7 @@ kinetics = Arrhenius(A=(16.8,'cm^3/(mol*s)'), n=3.06, Ea=(22.5936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CSCs """, @@ -40471,7 +40471,7 @@ kinetics = Arrhenius(A=(7.45,'cm^3/(mol*s)'), n=3.06, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;C_rad/CSCs2 """, @@ -40484,7 +40484,7 @@ kinetics = Arrhenius(A=(421,'cm^3/(mol*s)'), n=3.06, Ea=(-25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;Cd_rad/NonDeS """, @@ -40497,7 +40497,7 @@ kinetics = Arrhenius(A=(214,'cm^3/(mol*s)'), n=3.06, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;Cd_rad/CS """, @@ -40510,7 +40510,7 @@ kinetics = Arrhenius(A=(19300,'cm^3/(mol*s)'), n=3.06, Ea=(-4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;H_rad """, @@ -40523,7 +40523,7 @@ kinetics = Arrhenius(A=(348,'cm^3/(mol*s)'), n=3.06, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_methyl """, @@ -40536,7 +40536,7 @@ kinetics = Arrhenius(A=(23.2,'cm^3/(mol*s)'), n=3.06, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/Cs """, @@ -40549,7 +40549,7 @@ kinetics = Arrhenius(A=(44.1,'cm^3/(mol*s)'), n=3.06, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H/NonDeC """, @@ -40562,7 +40562,7 @@ kinetics = Arrhenius(A=(158,'cm^3/(mol*s)'), n=3.06, Ea=(-19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/Cs3 """, @@ -40575,7 +40575,7 @@ kinetics = Arrhenius(A=(458,'cm^3/(mol*s)'), n=3.06, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;Cd_pri_rad """, @@ -40588,7 +40588,7 @@ kinetics = Arrhenius(A=(180,'cm^3/(mol*s)'), n=3.06, Ea=(-16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;Cd_rad/NonDeC """, @@ -40601,7 +40601,7 @@ kinetics = Arrhenius(A=(163,'cm^3/(mol*s)'), n=3.06, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;Cd_rad/Cd """, @@ -40614,7 +40614,7 @@ kinetics = Arrhenius(A=(28.6,'cm^3/(mol*s)'), n=3.06, Ea=(-4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;Cd_rad/Ct """, @@ -40627,7 +40627,7 @@ kinetics = Arrhenius(A=(272,'cm^3/(mol*s)'), n=3.06, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/Cd """, @@ -40640,7 +40640,7 @@ kinetics = Arrhenius(A=(122,'cm^3/(mol*s)'), n=3.06, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CdCs """, @@ -40653,7 +40653,7 @@ kinetics = Arrhenius(A=(19.9,'cm^3/(mol*s)'), n=3.06, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/CdCs2 """, @@ -40666,7 +40666,7 @@ kinetics = Arrhenius(A=(136,'cm^3/(mol*s)'), n=3.06, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CdCd """, @@ -40679,7 +40679,7 @@ kinetics = Arrhenius(A=(6.83,'cm^3/(mol*s)'), n=3.06, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/CdCdCs """, @@ -40692,7 +40692,7 @@ kinetics = Arrhenius(A=(182,'cm^3/(mol*s)'), n=3.06, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/Ct """, @@ -40705,7 +40705,7 @@ kinetics = Arrhenius(A=(59.9,'cm^3/(mol*s)'), n=3.06, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CtCs """, @@ -40718,7 +40718,7 @@ kinetics = Arrhenius(A=(18.2,'cm^3/(mol*s)'), n=3.06, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/CtCs2 """, @@ -40731,7 +40731,7 @@ kinetics = Arrhenius(A=(69.6,'cm^3/(mol*s)'), n=3.06, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CtCt """, @@ -40744,7 +40744,7 @@ kinetics = Arrhenius(A=(5.14,'cm^3/(mol*s)'), n=3.06, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/CtCtCs """, @@ -40757,7 +40757,7 @@ kinetics = Arrhenius(A=(641,'cm^3/(mol*s)'), n=3.06, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;Cb_rad """, @@ -40770,7 +40770,7 @@ kinetics = Arrhenius(A=(94.3,'cm^3/(mol*s)'), n=3.06, Ea=(5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/Cb """, @@ -40783,7 +40783,7 @@ kinetics = Arrhenius(A=(13.6,'cm^3/(mol*s)'), n=3.06, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CbCs """, @@ -40796,7 +40796,7 @@ kinetics = Arrhenius(A=(5.34,'cm^3/(mol*s)'), n=3.06, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/CbCs2 """, @@ -40809,7 +40809,7 @@ kinetics = Arrhenius(A=(52.1,'cm^3/(mol*s)'), n=3.06, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/S """, @@ -40822,7 +40822,7 @@ kinetics = Arrhenius(A=(105,'cm^3/(mol*s)'), n=3.06, Ea=(-7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CsS """, @@ -40835,7 +40835,7 @@ kinetics = Arrhenius(A=(30.7,'cm^3/(mol*s)'), n=3.06, Ea=(-14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/Cs2S """, @@ -40848,7 +40848,7 @@ kinetics = Arrhenius(A=(87.5,'cm^3/(mol*s)'), n=3.06, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/CS """, @@ -40861,7 +40861,7 @@ kinetics = Arrhenius(A=(65.8,'cm^3/(mol*s)'), n=3.06, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CSCs """, @@ -40874,7 +40874,7 @@ kinetics = Arrhenius(A=(40.6,'cm^3/(mol*s)'), n=3.06, Ea=(39.748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/CSCs2 """, @@ -40887,7 +40887,7 @@ kinetics = Arrhenius(A=(320,'cm^3/(mol*s)'), n=3.06, Ea=(-15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;Cd_rad/NonDeS """, @@ -40900,7 +40900,7 @@ kinetics = Arrhenius(A=(170,'cm^3/(mol*s)'), n=3.06, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;Cd_rad/CS """, @@ -40913,7 +40913,7 @@ kinetics = Arrhenius(A=(81.5,'cm^3/(mol*s)'), n=3.06, Ea=(22.5936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CdS """, @@ -40926,7 +40926,7 @@ kinetics = Arrhenius(A=(18,'cm^3/(mol*s)'), n=3.06, Ea=(17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/CdCsS """, @@ -40939,7 +40939,7 @@ kinetics = Arrhenius(A=(229,'cm^3/(mol*s)'), n=3.06, Ea=(57.3208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CSS """, @@ -40952,7 +40952,7 @@ kinetics = Arrhenius(A=(84.4,'cm^3/(mol*s)'), n=3.06, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/CSCsS """, @@ -40965,7 +40965,7 @@ kinetics = Arrhenius(A=(175,'cm^3/(mol*s)'), n=3.06, Ea=(22.5936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CtS """, @@ -40978,7 +40978,7 @@ kinetics = Arrhenius(A=(53.6,'cm^3/(mol*s)'), n=3.06, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/CtCsS """, @@ -40991,7 +40991,7 @@ kinetics = Arrhenius(A=(55,'cm^3/(mol*s)'), n=3.06, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CbS """, @@ -41004,7 +41004,7 @@ kinetics = Arrhenius(A=(13.7,'cm^3/(mol*s)'), n=3.06, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;C_rad/CbCsS """, @@ -41017,7 +41017,7 @@ kinetics = Arrhenius(A=(953,'cm^3/(mol*s)'), n=3.06, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;CS_pri_rad """, @@ -41030,7 +41030,7 @@ kinetics = Arrhenius(A=(553,'cm^3/(mol*s)'), n=3.06, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;CS_rad/Cs """, @@ -41043,7 +41043,7 @@ kinetics = Arrhenius(A=(423,'cm^3/(mol*s)'), n=3.06, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;CS_rad/S """, @@ -41056,7 +41056,7 @@ kinetics = Arrhenius(A=(44400,'cm^3/(mol*s)'), n=3.06, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;H_rad """, @@ -41069,7 +41069,7 @@ kinetics = Arrhenius(A=(800,'cm^3/(mol*s)'), n=3.06, Ea=(-7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_methyl """, @@ -41082,7 +41082,7 @@ kinetics = Arrhenius(A=(72.6,'cm^3/(mol*s)'), n=3.06, Ea=(-12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/Cs """, @@ -41095,7 +41095,7 @@ kinetics = Arrhenius(A=(188.4,'cm^3/(mol*s)'), n=3.06, Ea=(-17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/NonDeC """, @@ -41108,7 +41108,7 @@ kinetics = Arrhenius(A=(920,'cm^3/(mol*s)'), n=3.06, Ea=(-26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/Cs3 """, @@ -41121,7 +41121,7 @@ kinetics = Arrhenius(A=(1054,'cm^3/(mol*s)'), n=3.06, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;Cd_pri_rad """, @@ -41134,7 +41134,7 @@ kinetics = Arrhenius(A=(564,'cm^3/(mol*s)'), n=3.06, Ea=(-23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/NonDeC """, @@ -41147,7 +41147,7 @@ kinetics = Arrhenius(A=(374,'cm^3/(mol*s)'), n=3.06, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/Cd """, @@ -41160,7 +41160,7 @@ kinetics = Arrhenius(A=(65.8,'cm^3/(mol*s)'), n=3.06, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/Ct """, @@ -41173,7 +41173,7 @@ kinetics = Arrhenius(A=(576,'cm^3/(mol*s)'), n=3.06, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/Cd """, @@ -41186,7 +41186,7 @@ kinetics = Arrhenius(A=(352,'cm^3/(mol*s)'), n=3.06, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CdCs """, @@ -41199,7 +41199,7 @@ kinetics = Arrhenius(A=(78,'cm^3/(mol*s)'), n=3.06, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CdCs2 """, @@ -41212,7 +41212,7 @@ kinetics = Arrhenius(A=(264,'cm^3/(mol*s)'), n=3.06, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CdCd """, @@ -41225,7 +41225,7 @@ kinetics = Arrhenius(A=(18.02,'cm^3/(mol*s)'), n=3.06, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CdCdCs """, @@ -41238,7 +41238,7 @@ kinetics = Arrhenius(A=(478,'cm^3/(mol*s)'), n=3.06, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/Ct """, @@ -41251,7 +41251,7 @@ kinetics = Arrhenius(A=(214,'cm^3/(mol*s)'), n=3.06, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CtCs """, @@ -41264,7 +41264,7 @@ kinetics = Arrhenius(A=(88.6,'cm^3/(mol*s)'), n=3.06, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CtCs2 """, @@ -41277,7 +41277,7 @@ kinetics = Arrhenius(A=(208,'cm^3/(mol*s)'), n=3.06, Ea=(20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CtCt """, @@ -41290,7 +41290,7 @@ kinetics = Arrhenius(A=(21,'cm^3/(mol*s)'), n=3.06, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CtCtCs """, @@ -41303,7 +41303,7 @@ kinetics = Arrhenius(A=(1474,'cm^3/(mol*s)'), n=3.06, Ea=(-23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;Cb_rad """, @@ -41316,7 +41316,7 @@ kinetics = Arrhenius(A=(198.8,'cm^3/(mol*s)'), n=3.06, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/Cb """, @@ -41329,7 +41329,7 @@ kinetics = Arrhenius(A=(39.2,'cm^3/(mol*s)'), n=3.06, Ea=(-8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CbCs """, @@ -41342,7 +41342,7 @@ kinetics = Arrhenius(A=(21,'cm^3/(mol*s)'), n=3.06, Ea=(-14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CbCs2 """, @@ -41355,7 +41355,7 @@ kinetics = Arrhenius(A=(119.2,'cm^3/(mol*s)'), n=3.06, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/S """, @@ -41368,7 +41368,7 @@ kinetics = Arrhenius(A=(328,'cm^3/(mol*s)'), n=3.06, Ea=(-17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CsS """, @@ -41381,7 +41381,7 @@ kinetics = Arrhenius(A=(131,'cm^3/(mol*s)'), n=3.06, Ea=(-24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/Cs2S """, @@ -41394,7 +41394,7 @@ kinetics = Arrhenius(A=(179,'cm^3/(mol*s)'), n=3.06, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/CS """, @@ -41407,7 +41407,7 @@ kinetics = Arrhenius(A=(183.6,'cm^3/(mol*s)'), n=3.06, Ea=(17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CSCs """, @@ -41420,7 +41420,7 @@ kinetics = Arrhenius(A=(154.4,'cm^3/(mol*s)'), n=3.06, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CSCs2 """, @@ -41433,7 +41433,7 @@ kinetics = Arrhenius(A=(732,'cm^3/(mol*s)'), n=3.06, Ea=(-25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/NonDeS """, @@ -41446,7 +41446,7 @@ kinetics = Arrhenius(A=(390,'cm^3/(mol*s)'), n=3.06, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/CS """, @@ -41459,7 +41459,7 @@ kinetics = Arrhenius(A=(171.2,'cm^3/(mol*s)'), n=3.06, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CdS """, @@ -41472,7 +41472,7 @@ kinetics = Arrhenius(A=(51.6,'cm^3/(mol*s)'), n=3.06, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CdCsS """, @@ -41485,7 +41485,7 @@ kinetics = Arrhenius(A=(466,'cm^3/(mol*s)'), n=3.06, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CSS """, @@ -41498,7 +41498,7 @@ kinetics = Arrhenius(A=(234,'cm^3/(mol*s)'), n=3.06, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CSCsS """, @@ -41511,7 +41511,7 @@ kinetics = Arrhenius(A=(456,'cm^3/(mol*s)'), n=3.06, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CtS """, @@ -41524,7 +41524,7 @@ kinetics = Arrhenius(A=(190.8,'cm^3/(mol*s)'), n=3.06, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CtCsS """, @@ -41537,7 +41537,7 @@ kinetics = Arrhenius(A=(115.6,'cm^3/(mol*s)'), n=3.06, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CbS """, @@ -41550,7 +41550,7 @@ kinetics = Arrhenius(A=(39.4,'cm^3/(mol*s)'), n=3.06, Ea=(-8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CbCsS """, @@ -41563,7 +41563,7 @@ kinetics = Arrhenius(A=(2200,'cm^3/(mol*s)'), n=3.06, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;CS_pri_rad """, @@ -41576,7 +41576,7 @@ kinetics = Arrhenius(A=(1734,'cm^3/(mol*s)'), n=3.06, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;CS_rad/Cs """, @@ -41589,7 +41589,7 @@ kinetics = Arrhenius(A=(968,'cm^3/(mol*s)'), n=3.06, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;CS_rad/S """, @@ -41602,7 +41602,7 @@ kinetics = Arrhenius(A=(1910,'cm^3/(mol*s)'), n=3.15, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;S_rad/NonDeC """, @@ -41615,7 +41615,7 @@ kinetics = Arrhenius(A=(732,'cm^3/(mol*s)'), n=3.15, Ea=(58.9944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;S_rad/Cd """, @@ -41628,7 +41628,7 @@ kinetics = Arrhenius(A=(2980,'cm^3/(mol*s)'), n=3.15, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;S_rad/Ct """, @@ -41641,7 +41641,7 @@ kinetics = Arrhenius(A=(934,'cm^3/(mol*s)'), n=3.15, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;S_rad/Cb """, @@ -41654,7 +41654,7 @@ kinetics = Arrhenius(A=(2740,'cm^3/(mol*s)'), n=3.15, Ea=(43.9738,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S_pri;S_rad/NonDeS """, @@ -41667,7 +41667,7 @@ kinetics = Arrhenius(A=(903,'cm^3/(mol*s)'), n=3.15, Ea=(-2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;S_pri_rad """, @@ -41680,7 +41680,7 @@ kinetics = Arrhenius(A=(675,'cm^3/(mol*s)'), n=3.15, Ea=(35.7732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;S_rad/Cd """, @@ -41693,7 +41693,7 @@ kinetics = Arrhenius(A=(716,'cm^3/(mol*s)'), n=3.15, Ea=(41.0032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;S_rad/Ct """, @@ -41706,7 +41706,7 @@ kinetics = Arrhenius(A=(537,'cm^3/(mol*s)'), n=3.15, Ea=(28.2838,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;S_rad/Cb """, @@ -41719,7 +41719,7 @@ kinetics = Arrhenius(A=(557,'cm^3/(mol*s)'), n=3.15, Ea=(67.3206,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeC;S_rad/NonDeS """, @@ -41732,7 +41732,7 @@ kinetics = Arrhenius(A=(931,'cm^3/(mol*s)'), n=3.15, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;S_pri_rad """, @@ -41745,7 +41745,7 @@ kinetics = Arrhenius(A=(1810,'cm^3/(mol*s)'), n=3.15, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;S_rad/NonDeC """, @@ -41758,7 +41758,7 @@ kinetics = Arrhenius(A=(2110,'cm^3/(mol*s)'), n=3.15, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;S_rad/Ct """, @@ -41771,7 +41771,7 @@ kinetics = Arrhenius(A=(682,'cm^3/(mol*s)'), n=3.15, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;S_rad/Cb """, @@ -41784,7 +41784,7 @@ kinetics = Arrhenius(A=(459,'cm^3/(mol*s)'), n=3.15, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cd;S_rad/NonDeS """, @@ -41797,7 +41797,7 @@ kinetics = Arrhenius(A=(493,'cm^3/(mol*s)'), n=3.15, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;S_pri_rad """, @@ -41810,7 +41810,7 @@ kinetics = Arrhenius(A=(250,'cm^3/(mol*s)'), n=3.15, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;S_rad/NonDeC """, @@ -41823,7 +41823,7 @@ kinetics = Arrhenius(A=(275,'cm^3/(mol*s)'), n=3.15, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;S_rad/Cd """, @@ -41836,7 +41836,7 @@ kinetics = Arrhenius(A=(964,'cm^3/(mol*s)'), n=3.15, Ea=(-2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;S_rad/Cb """, @@ -41849,7 +41849,7 @@ kinetics = Arrhenius(A=(351,'cm^3/(mol*s)'), n=3.15, Ea=(33.0118,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Ct;S_rad/NonDeS """, @@ -41862,7 +41862,7 @@ kinetics = Arrhenius(A=(199,'cm^3/(mol*s)'), n=3.15, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;S_pri_rad """, @@ -41875,7 +41875,7 @@ kinetics = Arrhenius(A=(241,'cm^3/(mol*s)'), n=3.15, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;S_rad/NonDeC """, @@ -41888,7 +41888,7 @@ kinetics = Arrhenius(A=(114,'cm^3/(mol*s)'), n=3.15, Ea=(10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;S_rad/Cd """, @@ -41901,7 +41901,7 @@ kinetics = Arrhenius(A=(1240,'cm^3/(mol*s)'), n=3.15, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;S_rad/Ct """, @@ -41914,7 +41914,7 @@ kinetics = Arrhenius(A=(384,'cm^3/(mol*s)'), n=3.15, Ea=(39.0367,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;S_rad/NonDeS """, @@ -41927,7 +41927,7 @@ kinetics = Arrhenius(A=(2880,'cm^3/(mol*s)'), n=3.15, Ea=(-10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;S_pri_rad """, @@ -41940,7 +41940,7 @@ kinetics = Arrhenius(A=(1234,'cm^3/(mol*s)'), n=3.15, Ea=(-9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;S_rad/NonDeC """, @@ -41953,7 +41953,7 @@ kinetics = Arrhenius(A=(380,'cm^3/(mol*s)'), n=3.15, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;S_rad/Cd """, @@ -41966,7 +41966,7 @@ kinetics = Arrhenius(A=(2220,'cm^3/(mol*s)'), n=3.15, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;S_rad/Ct """, @@ -41979,7 +41979,7 @@ kinetics = Arrhenius(A=(1896,'cm^3/(mol*s)'), n=3.15, Ea=(-7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/NonDeS;S_rad/Cb """, @@ -41992,7 +41992,7 @@ kinetics = Arrhenius(A=(0.0065,'cm^3/(mol*s)'), n=4.245, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2500,'K')), rank = 6, shortDesc = """CBS-QB3 (RRHO), SSM""", - longDesc = + longDesc = """ SSM CBS-QB3 calculations for propargyl + vinylalcohol (RRHO approximation) @@ -42007,7 +42007,7 @@ kinetics = Arrhenius(A=(0.0084,'cm^3/(mol*s)'), n=4.36, Ea=(103.257,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2500,'K')), rank = 6, shortDesc = """CBS-QB3 (RRHO), SSM""", - longDesc = + longDesc = """ SSM CBS-QB3 calculations for propargyl + vinylalcohol (RRHO approximation) @@ -42022,7 +42022,7 @@ kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=1.8, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(600,'K')), rank = 11, shortDesc = """NIST SSM""", - longDesc = + longDesc = """ NIST CH3CHO + OH = CH3CO + H2O rate coefficient ref: DOI: 10.1016/S0082-0784(96)80252-9 Most estimates seem to be ~ 3E+12 for 200-350 K range @@ -42038,7 +42038,7 @@ kinetics = Arrhenius(A=(8.66e-06,'cm^3/(mol*s)'), n=5.09, Ea=(164.32,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR""", - longDesc = + longDesc = """ ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and relative yields: butanal + HO2 reactions @@ -42055,7 +42055,7 @@ kinetics = Arrhenius(A=(3.24e-11,'cm^3/(mol*s)'), n=6.525, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR""", - longDesc = + longDesc = """ ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and relative yields: butanal + HO2 reactions @@ -42072,7 +42072,7 @@ kinetics = Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR""", - longDesc = + longDesc = """ ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and relative yields: butanal + HO2 reactions @@ -42089,7 +42089,7 @@ kinetics = Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 11, shortDesc = """Same as C_rad/H/Cs\H2\CO/Cs H2O2""", - longDesc = + longDesc = """ CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR. ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and @@ -42107,7 +42107,7 @@ kinetics = Arrhenius(A=(67,'cm^3/(mol*s)'), n=3.475, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, shortDesc = """CCSD(T)/6-311++G(d,p)""", - longDesc = + longDesc = """ Kinetics of Hydrogen Abstraction Reactions of Butene Isomers by OH Radical s-allylic site from 1-Butene + OH ref: DOI: 10.1021/jp1062786 @@ -42123,7 +42123,7 @@ kinetics = Arrhenius(A=(12.18,'cm^3/(mol*s)'), n=3.774, Ea=(-6.23416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, shortDesc = """CCSD(T)/6-311++G(d,p)""", - longDesc = + longDesc = """ Kinetics of Hydrogen Abstraction Reactions of Butene Isomers by OH Radical p-allylic site of 2-butene ref: DOI: 10.1021/jp1062786 @@ -42139,7 +42139,7 @@ kinetics = Arrhenius(A=(12,'cm^3/(mol*s)'), n=3.594, Ea=(-4.47688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, shortDesc = """CCSD(T)/6-311++G(d,p)""", - longDesc = + longDesc = """ Kinetics of Hydrogen Abstraction Reactions of Butene Isomers by OH Radical p-allylic site of iso-butene ref: DOI: 10.1021/jp1062786 @@ -42155,7 +42155,7 @@ kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(39.3296,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, shortDesc = """Dean, A. M. [118]""", - longDesc = + longDesc = """ [118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. @@ -42172,7 +42172,7 @@ kinetics = Arrhenius(A=(2.417e-07,'cm^3/(mol*s)'), n=5.48, Ea=(1.14642,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(700,'K')), rank = 6, shortDesc = """Masgrau et al. [141] Transition state theory.""", - longDesc = + longDesc = """ [141] Masgrau, L.; Gonzalez-Lafont, A.; Lluch, J.M. J. Phys. Chem. A. 1999, 103, 1044. H2O + OH --> OH + H2O . C.D.W refitted their k(T) to get A, n, and Ea, and divided original rate expression by 2, to get rate expression per H atom. @@ -42200,7 +42200,7 @@ kinetics = Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, shortDesc = """MHS CBS-QB3 w/1dHR calculations, see node 536.""", - longDesc = + longDesc = """ Rxn family nodes: H2O2 + O_rad/NonDeO @@ -42220,7 +42220,7 @@ kinetics = Arrhenius(A=(0.472,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42235,7 +42235,7 @@ kinetics = Arrhenius(A=(0.00518,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42250,7 +42250,7 @@ kinetics = Arrhenius(A=(0.00092,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42265,7 +42265,7 @@ kinetics = Arrhenius(A=(0.000865,'cm^3/(mol*s)'), n=4.34, Ea=(31.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42280,7 +42280,7 @@ kinetics = Arrhenius(A=(0.000542,'cm^3/(mol*s)'), n=4.34, Ea=(20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42295,7 +42295,7 @@ kinetics = Arrhenius(A=(0.00145,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42310,7 +42310,7 @@ kinetics = Arrhenius(A=(0.00229,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42325,7 +42325,7 @@ kinetics = Arrhenius(A=(0.000119,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42340,7 +42340,7 @@ kinetics = Arrhenius(A=(0.000391,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42355,7 +42355,7 @@ kinetics = Arrhenius(A=(3.92e-06,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42370,7 +42370,7 @@ kinetics = Arrhenius(A=(0.00571,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42385,7 +42385,7 @@ kinetics = Arrhenius(A=(0.00166,'cm^3/(mol*s)'), n=4.34, Ea=(39.3296,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42400,7 +42400,7 @@ kinetics = Arrhenius(A=(0.000324,'cm^3/(mol*s)'), n=4.34, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42415,7 +42415,7 @@ kinetics = Arrhenius(A=(0.00403,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42430,7 +42430,7 @@ kinetics = Arrhenius(A=(8.1e-05,'cm^3/(mol*s)'), n=4.34, Ea=(17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42445,7 +42445,7 @@ kinetics = Arrhenius(A=(0.00342,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/Cb """, @@ -42458,7 +42458,7 @@ kinetics = Arrhenius(A=(0.00095,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CbCs """, @@ -42471,7 +42471,7 @@ kinetics = Arrhenius(A=(9.08e-06,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CbCs2 """, @@ -42484,7 +42484,7 @@ kinetics = Arrhenius(A=(0.00925,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42499,7 +42499,7 @@ kinetics = Arrhenius(A=(0.00556,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42514,7 +42514,7 @@ kinetics = Arrhenius(A=(0.0043,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42529,7 +42529,7 @@ kinetics = Arrhenius(A=(0.0864,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: Cb_H;Cb_rad """, @@ -42542,7 +42542,7 @@ kinetics = Arrhenius(A=(0.0308,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42557,7 +42557,7 @@ kinetics = Arrhenius(A=(0.000139,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42572,7 +42572,7 @@ kinetics = Arrhenius(A=(0.000816,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42587,7 +42587,7 @@ kinetics = Arrhenius(A=(0.000844,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42602,7 +42602,7 @@ kinetics = Arrhenius(A=(0.000162,'cm^3/(mol*s)'), n=4.34, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42617,7 +42617,7 @@ kinetics = Arrhenius(A=(0.00281,'cm^3/(mol*s)'), n=4.34, Ea=(80.7512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42632,7 +42632,7 @@ kinetics = Arrhenius(A=(0.00289,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42647,7 +42647,7 @@ kinetics = Arrhenius(A=(0.000273,'cm^3/(mol*s)'), n=4.34, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42662,7 +42662,7 @@ kinetics = Arrhenius(A=(0.00297,'cm^3/(mol*s)'), n=4.34, Ea=(-15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42677,7 +42677,7 @@ kinetics = Arrhenius(A=(0.051,'cm^3/(mol*s)'), n=4.34, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42692,7 +42692,7 @@ kinetics = Arrhenius(A=(0.00134,'cm^3/(mol*s)'), n=4.34, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42707,7 +42707,7 @@ kinetics = Arrhenius(A=(0.000174,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42722,7 +42722,7 @@ kinetics = Arrhenius(A=(0.00145,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42737,7 +42737,7 @@ kinetics = Arrhenius(A=(0.00118,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42752,7 +42752,7 @@ kinetics = Arrhenius(A=(0.000354,'cm^3/(mol*s)'), n=4.34, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42767,7 +42767,7 @@ kinetics = Arrhenius(A=(0.000424,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CbS """, @@ -42780,7 +42780,7 @@ kinetics = Arrhenius(A=(2.7e-05,'cm^3/(mol*s)'), n=4.34, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CbCsS """, @@ -42793,7 +42793,7 @@ kinetics = Arrhenius(A=(0.0548,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42808,7 +42808,7 @@ kinetics = Arrhenius(A=(0.0141,'cm^3/(mol*s)'), n=4.34, Ea=(40.1664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42823,7 +42823,7 @@ kinetics = Arrhenius(A=(0.00677,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42838,7 +42838,7 @@ kinetics = Arrhenius(A=(0.00797,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42853,7 +42853,7 @@ kinetics = Arrhenius(A=(0.0268,'cm^3/(mol*s)'), n=4.34, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42868,7 +42868,7 @@ kinetics = Arrhenius(A=(301,'cm^3/(mol*s)'), n=3.15, Ea=(18.4096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42883,7 +42883,7 @@ kinetics = Arrhenius(A=(668,'cm^3/(mol*s)'), n=3.15, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42898,7 +42898,7 @@ kinetics = Arrhenius(A=(789,'cm^3/(mol*s)'), n=3.15, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42913,7 +42913,7 @@ kinetics = Arrhenius(A=(4210,'cm^3/(mol*s)'), n=3.15, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42928,7 +42928,7 @@ kinetics = Arrhenius(A=(189,'cm^3/(mol*s)'), n=3.15, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Converted to training reaction from rate rule: S/H/Cb;S_rad/Cb """, @@ -42941,7 +42941,7 @@ kinetics = Arrhenius(A=(113,'cm^3/(mol*s)'), n=3.15, Ea=(1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42956,7 +42956,7 @@ kinetics = Arrhenius(A=(4.86,'m^3/(mol*s)'), n=1.87, Ea=(32393.6,'J/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 1, shortDesc = """Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = """ Degeneracy not recalculated @@ -42971,7 +42971,7 @@ kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(4.16,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 1, shortDesc = """Added by Beat Buesser, value for reaction: HNO2 + H = H2 + NO2 (B&D #41a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = """ Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;H_rad """, @@ -42984,7 +42984,7 @@ kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(2.36,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 1, shortDesc = """Added by Beat Buesser, value for reaction: HNO2 + O = OH + NO2 (B&D #41b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = """ Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;O_atom_triplet """, @@ -42997,7 +42997,7 @@ kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-0.79,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 1, shortDesc = """Added by Beat Buesser, value for reaction: HNO2 + OH = H2O + NO2 (B&D #41c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = """ Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;O_pri_rad """, @@ -43010,7 +43010,7 @@ kinetics = Arrhenius(A=(810000,'cm^3/(mol*s)'), n=1.87, Ea=(4.84,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 1, shortDesc = """Added by Beat Buesser, value for reaction: HNO2 + CH3 = NO2 + CH4 (B&D #41d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = """ Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;C_methyl """, @@ -43023,7 +43023,7 @@ kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(0.87,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 1, shortDesc = """Added by Beat Buesser, value for reaction: HNO2 + NH2 = NO2 + NH3 (B&D #413) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = """ Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;NH2_rad """, @@ -43036,7 +43036,7 @@ kinetics = Arrhenius(A=(1.65,'cm^3/(mol*s)'), n=3.41, Ea=(-4,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.13644, dn = +|- 0.0159552, dEa = +|- 0.120945 kJ/mol"""), rank = 3, shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + longDesc = """ Calculated by alongd (xq1453 f) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -43052,7 +43052,7 @@ kinetics = Arrhenius(A=(7.14,'cm^3/(mol*s)'), n=3.59, Ea=(81.1,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.04766, dn = +|- 0.00580835, dEa = +|- 0.044029 kJ/mol"""), rank = 3, shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + longDesc = """ Calculated by alongd (xq1453 r) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -43068,7 +43068,7 @@ kinetics = Arrhenius(A=(0.231,'cm^3/(mol*s)'), n=3.93, Ea=(70.1,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.2035, dn = +|- 0.0225658, dEa = +|- 0.225133 kJ/mol"""), rank = 3, shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + longDesc = """ Calculated by alongd (xq1330 f) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -43084,7 +43084,7 @@ kinetics = Arrhenius(A=(29.8,'cm^3/(mol*s)'), n=3.61, Ea=(24.3,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.21122, dn = +|- 0.0233453, dEa = +|- 0.232911 kJ/mol"""), rank = 3, shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + longDesc = """ Calculated by alongd (xq1330 r) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -43100,7 +43100,7 @@ kinetics = Arrhenius(A=(0.422,'cm^3/(mol*s)'), n=3.93, Ea=(70.1,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.35051, dn = +|- 0.0366059, dEa = +|- 0.365208 kJ/mol"""), rank = 3, shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + longDesc = """ Calculated by alongd (xq1485 f) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -43116,7 +43116,7 @@ kinetics = Arrhenius(A=(0.353,'cm^3/(mol*s)'), n=3.81, Ea=(40,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.40215, dn = +|- 0.0411776, dEa = +|- 0.410819 kJ/mol"""), rank = 3, shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = + longDesc = """ Calculated by alongd (xq1485 r) opt, freq: wB97x-D3/6-311++G(3df,3pd) @@ -43132,7 +43132,7 @@ kinetics = Arrhenius(A=(1530,'cm^3/(mol*s)'), n=2.79, Ea=(16.8,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), rank = 3, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 """, @@ -43145,7 +43145,7 @@ kinetics = Arrhenius(A=(0.000116,'cm^3/(mol*s)'), n=4.96, Ea=(19.9,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), rank = 3, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 """, @@ -43158,7 +43158,7 @@ kinetics = Arrhenius(A=(497,'cm^3/(mol*s)'), n=2.95, Ea=(28.4,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.46606, dn = +|- 0.0488369, dEa = +|- 0.308498 kJ/mol"""), rank = 3, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 """, @@ -43171,7 +43171,7 @@ kinetics = Arrhenius(A=(1.3,'cm^3/(mol*s)'), n=3.18, Ea=(-17.6,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.27444, dn = +|- 0.030956, dEa = +|- 0.195546 kJ/mol"""), rank = 3, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 """, @@ -43184,7 +43184,7 @@ kinetics = Arrhenius(A=(1.25e-06,'cm^3/(mol*s)'), n=5.04, Ea=(23.6,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.30379, dn = +|- 0.0338626, dEa = +|- 0.213907 kJ/mol"""), rank = 3, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 """, @@ -43197,7 +43197,7 @@ kinetics = Arrhenius(A=(608,'cm^3/(mol*s)'), n=2.96, Ea=(39.3,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.439, dn = +|- 0.0464588, dEa = +|- 0.293476 kJ/mol"""), rank = 3, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 """, @@ -43210,7 +43210,7 @@ kinetics = Arrhenius(A=(0.247,'cm^3/(mol*s)'), n=3.68, Ea=(4.5,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.18724, dn = +|- 0.0219085, dEa = +|- 0.138394 kJ/mol"""), rank = 3, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 """, @@ -43223,7 +43223,7 @@ kinetics = Arrhenius(A=(1.13e-06,'cm^3/(mol*s)'), n=5.14, Ea=(29.7,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.28286, dn = +|- 0.0317971, dEa = +|- 0.20086 kJ/mol"""), rank = 3, shortDesc = """CBS-QB3""", - longDesc = + longDesc = """ Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 """, @@ -43236,7 +43236,7 @@ kinetics = Arrhenius(A=(2.1e-17,'cm^3/(molecule*s)'), n=2.53, Ea=(135.9,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), rank = 3, shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = + longDesc = """ HI + CH3 = I + CH4 Arrhenius parameters calculated at the CCSD(T)/ANO-RCC-L(I)//MP2/cc-pVTZ level of theory @@ -43252,7 +43252,7 @@ kinetics = Arrhenius(A=(2.7e-19,'cm^3/(molecule*s)'), n=2.38, Ea=(-5.3,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), rank = 3, shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = + longDesc = """ HI + CH3 = I + CH4 Arrhenius parameters calculated at the CCSD(T)/ANO-RCC-L(I)//MP2/ cc-pVTZ level of theory @@ -43268,7 +43268,7 @@ kinetics = Arrhenius(A=(4e-16,'cm^3/(molecule*s)'), n=1.93, Ea=(128.2,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), rank = 3, shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = + longDesc = """ I + H2 => HI + H Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory @@ -43284,7 +43284,7 @@ kinetics = Arrhenius(A=(3.6e-16,'cm^3/(molecule*s)'), n=1.68, Ea=(-2.3,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), rank = 3, shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = + longDesc = """ HI + H => I + H2 Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory @@ -43300,7 +43300,7 @@ kinetics = Arrhenius(A=(5.2e-17,'cm^3/(molecule*s)'), n=2.26, Ea=(181.2,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), rank = 3, shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = + longDesc = """ I + H2O => HI + OH Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory @@ -43316,7 +43316,7 @@ kinetics = Arrhenius(A=(1.2e-17,'cm^3/(molecule*s)'), n=2.09, Ea=(-7.9,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), rank = 3, shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = + longDesc = """ HI + OH => I + H2O Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory @@ -43332,7 +43332,7 @@ kinetics = Arrhenius(A=(4.7e-16,'cm^3/(molecule*s)'), n=1.7, Ea=(124.4,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), rank = 3, shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = + longDesc = """ I + OH => HI + O Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory @@ -43348,7 +43348,7 @@ kinetics = Arrhenius(A=(9.6e-16,'cm^3/(molecule*s)'), n=1.5, Ea=(4.9,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), rank = 3, shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = + longDesc = """ HI + O => I + OH Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory @@ -43364,7 +43364,7 @@ kinetics = Arrhenius(A=(3.57e-24,'cm^3/(molecule*s)'), n=3.59, Ea=(73.83,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), rank = 3, shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = + longDesc = """ I + H2O2 <=> HI + HO2 Arrhenius parameters calculated at the CCSD(T)/CBS(T,Q)//B3LYP/aug-cc-pVTZ level of theory + CVT/SCT @@ -43379,7 +43379,7 @@ kinetics = Arrhenius(A=(2.96e-11,'cm^3/(molecule*s)'), n=0, Ea=(75.5,'kJ/mol'), T0=(1,'K'), Tmin=(481,'K'), Tmax=(573,'K')), rank = 1, shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = + longDesc = """ I + C3H6 <=> HI + C3H5 D. M. Golden, A. S. Rodgers and S. W. Benson, J. Am. Chem. Soc., 1966, 88, 3196-3198 @@ -43396,7 +43396,7 @@ kinetics = Arrhenius(A=(2.21e-10,'cm^3/(molecule*s)'), n=0, Ea=(111,'kJ/mol'), T0=(1,'K'), Tmin=(503,'K'), Tmax=(618,'K')), rank = 1, shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = + longDesc = """ I + C2H6 <=> HI + C2H5 Knox, J.H.; Musgrave, R.G., Trans. Faraday Soc., 63, 2201-2216, 1967 @@ -43423,7 +43423,7 @@ ), referenceType = "An estimated temperature-independent rate constant for the reaction between C6H5 and HI", rank = 10, - longDesc = + longDesc = """ An estimated temperature-independent rate constant for the reaction between C6H5 and HI """, @@ -43436,10 +43436,10 @@ kinetics = Arrhenius(A=(2.80023e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1970.25,'J/mol'), T0=(1,'K'), Tmin=(235,'K'), Tmax=(1407,'K')), rank = 7, shortDesc = """Measured by shock tube experiments.""", - longDesc = + longDesc = """ -Cited from Badra, Jihad, Ehson F. Nasir, and Aamir Farooq. "Site-specific rate constant -measurements for primary and secondary h-and d-abstraction by oh radicals: Propane and n-butane." The Journal +Cited from Badra, Jihad, Ehson F. Nasir, and Aamir Farooq. "Site-specific rate constant +measurements for primary and secondary h-and d-abstraction by oh radicals: Propane and n-butane." The Journal of PhysicalChemistry A 118.26 (2014): 4652-4660. """, ) @@ -43451,7 +43451,7 @@ kinetics = Arrhenius(A=(1.41e+10,'cm^3/(mol*s)'), n=0.94, Ea=(504.7,'cal/mol'), T0=(1,'K')), rank = 10, shortDesc = """From JetSurF2.0 NC5H12 + OH <=> SXC5H11 + H2O""", - longDesc = + longDesc = """ From JetSurF2.0 NC5H12 + OH <=> SXC5H11 + H2O """, @@ -43464,10 +43464,10 @@ kinetics = Arrhenius(A=(2.86045e+06,'cm^3/(mol*s)'), n=1.811, Ea=(-511,'cal/mol'), T0=(1,'K')), rank = 7, shortDesc = """Measured by shock tube experiments.""", - longDesc = + longDesc = """ -Cited from Sivaramakrishnan, R., and J. V. Michael. "Rate constants for OH with -selected large alkanes: shock-tube measurements and an improved group scheme." The +Cited from Sivaramakrishnan, R., and J. V. Michael. "Rate constants for OH with +selected large alkanes: shock-tube measurements and an improved group scheme." The Journal of Physical Chemistry A 113.17 (2009): 5047-5060. """, ) @@ -43487,7 +43487,7 @@ ), referenceType = "theory", rank = 3, - longDesc = + longDesc = """ CASPT2(2e,2o)/cc-pvdz (VRC-TST) """, @@ -43508,7 +43508,7 @@ ), referenceType = "theory", rank = 3, - longDesc = + longDesc = """ CASPT2(2e,2o)/cc-pvdz (VRC-TST) """, @@ -43535,7 +43535,7 @@ ), referenceType = "theory", rank = 3, - longDesc = + longDesc = u""" CCSD(T)/cc-pV(D,T)Z//B3LYP/6-311g(d,p) Rate calculations using conventional TST, done with Multiwell 2016 @@ -43563,7 +43563,7 @@ ), referenceType = "theory", rank = 5, - longDesc = + longDesc = u""" CCSD(T)/cc-pV(D,T)Z//B3LYP/6-311g(d,p) Rate calculations using conventional TST, done with Multiwell 2016 @@ -43591,7 +43591,7 @@ ), referenceType = "theory", rank = 7, - longDesc = + longDesc = u""" M06-2X/6-311g(d,p)//B3LYP/6-311g(d,p) Rate calculations using conventional TST, done with Multiwell 2016 @@ -43619,7 +43619,7 @@ ), referenceType = "theory", rank = 7, - longDesc = + longDesc = u""" M06-2X/6-311g(d,p)//B3LYP/6-311g(d,p) Rate calculations using conventional TST, done with Multiwell 2016 @@ -43647,7 +43647,7 @@ ), referenceType = "theory", rank = 7, - longDesc = + longDesc = u""" M06-2X/6-311g(d,p)//B3LYP/6-311g(d,p) Rate calculations using conventional TST, done with Multiwell 2016 @@ -43675,7 +43675,7 @@ ), referenceType = "theory", rank = 7, - longDesc = + longDesc = u""" M06-2X/6-311g(d,p)//B3LYP/6-311g(d,p) Rate calculations using conventional TST, done with Multiwell 2016 @@ -43703,11 +43703,48 @@ ), referenceType = "theory", rank = 7, - longDesc = + longDesc = u""" M06-2X/6-311g(d,p)//B3LYP/6-311g(d,p) Rate calculations using conventional TST, done with Multiwell 2016 1D Eckart tunneling corrections -""", +""" ) +entry( + index = 3116, + label = "CH3_r3 + HLi <=> CH4b + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(79732.1,'cm^3/(mol*s)'), n=2.61156, Ea=(12.1363,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.39470212956669,B=1.6022203760198037,E=1.4946262264125265,L=10.49010693814182,A=0.4943151788298517,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [CH3] + [Li][H] <=> [Li] + C +TS method summary for TS1 in [CH3] + [Li][H] <=> [Li] + C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 3, TS optical isomers: 1 + +Optimized TS geometry: +Li 2.70871273 -0.01490895 0.00158396 +C -0.96949251 0.00074660 0.00030355 +H 1.04579798 -0.00431498 -0.00287904 +H -1.12331191 -0.67940335 -0.82540465 +H -1.11719084 1.05691017 -0.17519024 +H -1.11679945 -0.37438412 1.00313346 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1724.5822620152626 J/mol +""", +) From 1e8dbaae041997cd8701180ab229391c3c3deb7e Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 14 Dec 2021 17:10:38 -0500 Subject: [PATCH 36/81] add training reaction to Intra_R_Add_Endocyclic --- .../training/dictionary.txt | 27 ++++++++++++ .../training/reactions.py | 43 +++++++++++++++++++ 2 files changed, 70 insertions(+) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt b/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt index a61f387592..bd4f8cfdf3 100755 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt @@ -38146,3 +38146,30 @@ multiplicity 2 14 H u0 p0 c0 {8,S} 15 H u0 p0 c0 {5,S} +C3H4LiO3 +multiplicity 2 +1 *5 O u0 p2 c0 {4,S} {6,S} +2 *3 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,S} {7,S} +4 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +7 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C3H4LiO3-2 +multiplicity 2 +1 *5 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 *3 O u0 p2 c0 {6,D} +4 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 *1 C u1 p0 c0 {4,S} {10,S} {11,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py index 5466ffe94a..534f95931e 100755 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py @@ -12525,3 +12525,46 @@ """, ) +entry( + index = 851, + label = "C3H4LiO3 <=> C3H4LiO3-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.99833e+12,'s^-1'), n=0.39066, Ea=(59.4863,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.140536907525525,B=1.0466026029403899,E=-0.4141994326786929,L=4.770587031445122,A=0.9093778018261982,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O[C]1OCCO1 <=> [Li]OC[=O]OC[CH2] +TS method summary for TS1 in [Li]O[C]1OCCO1 <=> [Li]OC(=O)C[CH2]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 2.66599400 -1.25279300 -0.21024000 +O 1.87162600 0.40165300 0.02198600 +C 0.66099800 0.17325400 0.00564100 +O 0.17336600 -1.03959300 -0.15189100 +C -1.50340400 -0.88699900 -0.11131600 +C -1.62120800 0.59452300 0.08946800 +O -0.23758600 1.13890400 0.14639900 +H -1.77653100 -1.52152900 0.72327600 +H -1.79803100 -1.27921400 -1.07730400 +H -2.10607800 1.11033700 -0.73832600 +H -2.08512500 0.87165400 1.03518700 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1477.9928602794778 J/mol +""", +) + From d8f10623ec6876326cea0d1a4553bfc4a42a4600 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 14 Dec 2021 17:11:03 -0500 Subject: [PATCH 37/81] add R_Addition_MultipleBond training reactions --- .../training/dictionary.txt | 1664 +++++++++-------- .../training/reactions.py | 256 +++ 2 files changed, 1144 insertions(+), 776 deletions(-) diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt index 32129370e3..52bbc490f2 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt +++ b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt @@ -83879,870 +83879,870 @@ C12H16-2 28 H u0 p0 c0 {10,S} C12H14-3 -1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 C u0 p0 c0 {2,S} {4,S} {18,S} {19,S} -4 C u0 p0 c0 {3,S} {5,S} {12,S} {20,S} -5 *1 C u0 p0 c0 {4,S} {6,D} {21,S} -6 *2 C u0 p0 c0 {5,D} {7,S} {22,S} -7 C u0 p0 c0 {6,S} {8,B} {12,B} -8 C u0 p0 c0 {7,B} {9,B} {23,S} -9 C u0 p0 c0 {8,B} {10,B} {24,S} -10 C u0 p0 c0 {9,B} {11,B} {25,S} -11 C u0 p0 c0 {10,B} {12,B} {26,S} -12 C u0 p0 c0 {4,S} {7,B} {11,B} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {11,S} - -C12H15-74 -multiplicity 2 -1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S} -3 C u0 p0 c0 {2,S} {4,S} {19,S} {20,S} -4 C u0 p0 c0 {3,S} {5,S} {13,S} {21,S} -5 *1 C u0 p0 c0 {4,S} {6,S} {22,S} {23,S} -6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 C u0 p0 c0 {6,S} {9,B} {13,B} -9 C u0 p0 c0 {8,B} {10,B} {24,S} -10 C u0 p0 c0 {9,B} {11,B} {25,S} -11 C u0 p0 c0 {10,B} {12,B} {26,S} -12 C u0 p0 c0 {11,B} {13,B} {27,S} -13 C u0 p0 c0 {4,S} {8,B} {12,B} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {5,S} {7,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {6,B} {9,B} +6 C u0 p0 c0 {5,B} {8,S} {10,B} +7 *1 C u0 p0 c0 {1,S} {8,D} {21,S} +8 *2 C u0 p0 c0 {6,S} {7,D} {22,S} +9 C u0 p0 c0 {5,B} {12,B} {26,S} +10 C u0 p0 c0 {6,B} {11,B} {23,S} +11 C u0 p0 c0 {10,B} {12,B} {24,S} +12 C u0 p0 c0 {9,B} {11,B} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} 17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {2,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {4,S} -22 *3 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {11,S} -27 H u0 p0 c0 {12,S} - -C12H14-4 -1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 *2 C u0 p0 c0 {2,S} {4,D} {12,S} -4 *1 C u0 p0 c0 {3,D} {5,S} {18,S} -5 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} -6 C u0 p0 c0 {5,S} {7,S} {21,S} {22,S} -7 C u0 p0 c0 {6,S} {8,B} {12,B} -8 C u0 p0 c0 {7,B} {9,B} {23,S} -9 C u0 p0 c0 {8,B} {10,B} {24,S} -10 C u0 p0 c0 {9,B} {11,B} {25,S} -11 C u0 p0 c0 {10,B} {12,B} {26,S} -12 C u0 p0 c0 {3,S} {7,B} {11,B} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {9,S} -C12H15-75 +C12H15-74 multiplicity 2 -1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +1 C u0 p0 c0 {2,S} {4,S} {6,S} {13,S} 2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {12,S} -4 *1 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} -5 C u0 p0 c0 {4,S} {6,S} {20,S} {21,S} -6 C u0 p0 c0 {5,S} {7,S} {22,S} {23,S} -7 C u0 p0 c0 {6,S} {8,B} {12,B} -8 C u0 p0 c0 {7,B} {9,B} {24,S} -9 C u0 p0 c0 {8,B} {10,B} {25,S} -10 C u0 p0 c0 {9,B} {11,B} {26,S} -11 C u0 p0 c0 {10,B} {12,B} {27,S} -12 C u0 p0 c0 {3,S} {7,B} {11,B} +3 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {1,S} {8,S} {18,S} {19,S} +5 C u0 p0 c0 {3,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {1,S} {7,B} {9,B} +7 C u0 p0 c0 {6,B} {8,S} {10,B} +8 *2 C u1 p0 c0 {4,S} {7,S} {23,S} +9 C u0 p0 c0 {6,B} {12,B} {27,S} +10 C u0 p0 c0 {7,B} {11,B} {24,S} +11 C u0 p0 c0 {10,B} {12,B} {25,S} +12 C u0 p0 c0 {9,B} {11,B} {26,S} 13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {2,S} 17 H u0 p0 c0 {2,S} 18 *3 H u0 p0 c0 {4,S} 19 H u0 p0 c0 {4,S} 20 H u0 p0 c0 {5,S} 21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {9,S} -C12H14-5 -1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 C u0 p0 c0 {2,S} {4,S} {12,S} {18,S} -4 C u0 p0 c0 {3,S} {5,S} {19,S} {20,S} -5 *1 C u0 p0 c0 {4,S} {6,D} {21,S} -6 *2 C u0 p0 c0 {5,D} {7,S} {22,S} -7 C u0 p0 c0 {6,S} {8,B} {12,B} -8 C u0 p0 c0 {7,B} {9,B} {23,S} -9 C u0 p0 c0 {8,B} {10,B} {24,S} -10 C u0 p0 c0 {9,B} {11,B} {25,S} -11 C u0 p0 c0 {10,B} {12,B} {26,S} -12 C u0 p0 c0 {3,S} {7,B} {11,B} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {3,S} +C12H14-4 +1 C u0 p0 c0 {3,S} {6,S} {17,S} {18,S} +2 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +5 *2 C u0 p0 c0 {2,S} {7,S} {8,D} +6 C u0 p0 c0 {1,S} {7,B} {9,B} +7 C u0 p0 c0 {5,S} {6,B} {10,B} +8 *1 C u0 p0 c0 {3,S} {5,D} {22,S} +9 C u0 p0 c0 {6,B} {11,B} {23,S} +10 C u0 p0 c0 {7,B} {12,B} {26,S} +11 C u0 p0 c0 {9,B} {12,B} {24,S} +12 C u0 p0 c0 {10,B} {11,B} {25,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {1,S} 19 H u0 p0 c0 {4,S} 20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {10,S} -C12H15-76 +C12H15-75 multiplicity 2 -1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S} -3 C u0 p0 c0 {2,S} {4,S} {13,S} {19,S} -4 C u0 p0 c0 {3,S} {5,S} {20,S} {21,S} -5 *1 C u0 p0 c0 {4,S} {6,S} {22,S} {23,S} -6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 C u0 p0 c0 {6,S} {9,B} {13,B} -9 C u0 p0 c0 {8,B} {10,B} {24,S} -10 C u0 p0 c0 {9,B} {11,B} {25,S} -11 C u0 p0 c0 {10,B} {12,B} {26,S} -12 C u0 p0 c0 {11,B} {13,B} {27,S} -13 C u0 p0 c0 {3,S} {8,B} {12,B} +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {7,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} +5 C u0 p0 c0 {4,S} {21,S} {22,S} {23,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {8,S} +7 C u0 p0 c0 {3,S} {8,B} {9,B} +8 C u0 p0 c0 {6,S} {7,B} {10,B} +9 C u0 p0 c0 {7,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {12,B} {25,S} +12 C u0 p0 c0 {10,B} {11,B} {26,S} +13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 *3 H u0 p0 c0 {2,S} 18 H u0 p0 c0 {2,S} 19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 *3 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} 23 H u0 p0 c0 {5,S} 24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {11,S} -27 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {10,S} -C12H12-5 -1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 *1 C u0 p0 c0 {2,S} {4,B} {12,B} -4 C u0 p0 c0 {3,B} {5,B} {18,S} -5 C u0 p0 c0 {4,B} {6,B} {19,S} -6 C u0 p0 c0 {5,B} {7,B} {20,S} -7 C u0 p0 c0 {6,B} {8,B} {12,B} -8 C u0 p0 c0 {7,B} {9,B} {21,S} -9 C u0 p0 c0 {8,B} {10,B} {22,S} -10 C u0 p0 c0 {9,B} {11,B} {23,S} +C12H14-5 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {6,B} {9,B} +6 C u0 p0 c0 {5,B} {8,S} {10,B} +7 *1 C u0 p0 c0 {3,S} {8,D} {21,S} +8 *2 C u0 p0 c0 {6,S} {7,D} {22,S} +9 C u0 p0 c0 {5,B} {12,B} {26,S} +10 C u0 p0 c0 {6,B} {11,B} {23,S} 11 C u0 p0 c0 {10,B} {12,B} {24,S} -12 *2 C u0 p0 c0 {3,B} {7,B} {11,B} +12 C u0 p0 c0 {9,B} {11,B} {25,S} 13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} 18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {11,S} - -C12H12-6 -1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 *2 C u0 p0 c0 {2,S} {4,B} {12,B} -4 *1 C u0 p0 c0 {3,B} {5,B} {18,S} -5 C u0 p0 c0 {4,B} {6,B} {19,S} -6 C u0 p0 c0 {5,B} {7,B} {20,S} -7 C u0 p0 c0 {6,B} {8,B} {12,B} -8 C u0 p0 c0 {7,B} {9,B} {21,S} -9 C u0 p0 c0 {8,B} {10,B} {22,S} -10 C u0 p0 c0 {9,B} {11,B} {23,S} -11 C u0 p0 c0 {10,B} {12,B} {24,S} -12 C u0 p0 c0 {3,B} {7,B} {11,B} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {11,S} - -C12H12-7 -1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 C u0 p0 c0 {2,S} {4,B} {12,B} -4 C u0 p0 c0 {3,B} {5,B} {18,S} -5 *2 C u0 p0 c0 {4,B} {6,B} {19,S} -6 *1 C u0 p0 c0 {5,B} {7,B} {20,S} -7 C u0 p0 c0 {6,B} {8,B} {12,B} -8 C u0 p0 c0 {7,B} {9,B} {21,S} -9 C u0 p0 c0 {8,B} {10,B} {22,S} -10 C u0 p0 c0 {9,B} {11,B} {23,S} -11 C u0 p0 c0 {10,B} {12,B} {24,S} -12 C u0 p0 c0 {3,B} {7,B} {11,B} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {11,S} - -C12H12-8 -1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 C u0 p0 c0 {2,S} {4,B} {12,B} -4 C u0 p0 c0 {3,B} {5,B} {18,S} -5 *1 C u0 p0 c0 {4,B} {6,B} {19,S} -6 *2 C u0 p0 c0 {5,B} {7,B} {20,S} -7 C u0 p0 c0 {6,B} {8,B} {12,B} -8 C u0 p0 c0 {7,B} {9,B} {21,S} -9 C u0 p0 c0 {8,B} {10,B} {22,S} -10 C u0 p0 c0 {9,B} {11,B} {23,S} -11 C u0 p0 c0 {10,B} {12,B} {24,S} -12 C u0 p0 c0 {3,B} {7,B} {11,B} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {11,S} - -C12H13-53 -multiplicity 2 -1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S} -3 *1 C u0 p0 c0 {2,S} {4,S} {13,S} {19,S} -4 C u0 p0 c0 {3,S} {5,S} {6,D} -5 H u0 p0 c0 {4,S} -6 C u0 p0 c0 {4,D} {7,S} {20,S} -7 C u0 p0 c0 {6,S} {8,D} {21,S} -8 C u0 p0 c0 {7,D} {9,S} {13,S} -9 C u0 p0 c0 {8,S} {10,D} {22,S} -10 C u0 p0 c0 {9,D} {11,S} {23,S} -11 C u0 p0 c0 {10,S} {12,D} {24,S} -12 C u0 p0 c0 {11,D} {13,S} {25,S} -13 *2 C u1 p0 c0 {3,S} {8,S} {12,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {2,S} -19 *3 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} 21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {8,S} 23 H u0 p0 c0 {10,S} 24 H u0 p0 c0 {11,S} 25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {9,S} -C12H13-54 +C12H15-76 multiplicity 2 -1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {12,S} -4 *1 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} -5 C u0 p0 c0 {4,S} {6,D} {20,S} -6 C u0 p0 c0 {5,D} {7,S} {21,S} -7 C u0 p0 c0 {6,S} {8,B} {12,B} -8 C u0 p0 c0 {7,B} {9,B} {22,S} -9 C u0 p0 c0 {8,B} {10,B} {23,S} -10 C u0 p0 c0 {9,B} {11,B} {24,S} +1 C u0 p0 c0 {2,S} {3,S} {6,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {2,S} {8,S} {18,S} {19,S} +5 C u0 p0 c0 {3,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {1,S} {7,B} {9,B} +7 C u0 p0 c0 {6,B} {8,S} {10,B} +8 *2 C u1 p0 c0 {4,S} {7,S} {23,S} +9 C u0 p0 c0 {6,B} {12,B} {27,S} +10 C u0 p0 c0 {7,B} {11,B} {24,S} 11 C u0 p0 c0 {10,B} {12,B} {25,S} -12 C u0 p0 c0 {3,S} {7,B} {11,B} +12 C u0 p0 c0 {9,B} {11,B} {26,S} 13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {2,S} 17 H u0 p0 c0 {2,S} 18 *3 H u0 p0 c0 {4,S} 19 H u0 p0 c0 {4,S} 20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} 24 H u0 p0 c0 {10,S} 25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {9,S} -C12H13-55 -multiplicity 2 -1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S} -3 C u0 p0 c0 {2,S} {4,D} {13,S} -4 C u0 p0 c0 {3,D} {5,S} {19,S} -5 *2 C u1 p0 c0 {4,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 *1 C u0 p0 c0 {5,S} {8,S} {20,S} {21,S} -8 C u0 p0 c0 {7,S} {9,B} {13,B} -9 C u0 p0 c0 {8,B} {10,B} {22,S} -10 C u0 p0 c0 {9,B} {11,B} {23,S} -11 C u0 p0 c0 {10,B} {12,B} {24,S} -12 C u0 p0 c0 {11,B} {13,B} {25,S} -13 C u0 p0 c0 {3,S} {8,B} {12,B} +C12H12-5 +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 *1 C u0 p0 c0 {1,S} {4,B} {6,B} +4 *2 C u0 p0 c0 {3,B} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {7,B} {8,B} +6 C u0 p0 c0 {3,B} {10,B} {18,S} +7 C u0 p0 c0 {5,B} {10,B} {20,S} +8 C u0 p0 c0 {5,B} {11,B} {21,S} +9 C u0 p0 c0 {4,B} {12,B} {24,S} +10 C u0 p0 c0 {6,B} {7,B} {19,S} +11 C u0 p0 c0 {8,B} {12,B} {22,S} +12 C u0 p0 c0 {9,B} {11,B} {23,S} +13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} 17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {2,S} -19 H u0 p0 c0 {4,S} -20 *3 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {11,S} -25 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {9,S} -C12H13-56 -multiplicity 2 -1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S} -3 C u0 p0 c0 {2,S} {4,D} {13,S} -4 C u0 p0 c0 {3,D} {5,S} {19,S} -5 *1 C u0 p0 c0 {4,S} {6,S} {20,S} {21,S} -6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 C u0 p0 c0 {6,S} {9,B} {13,B} -9 C u0 p0 c0 {8,B} {10,B} {22,S} -10 C u0 p0 c0 {9,B} {11,B} {23,S} -11 C u0 p0 c0 {10,B} {12,B} {24,S} -12 C u0 p0 c0 {11,B} {13,B} {25,S} -13 C u0 p0 c0 {3,S} {8,B} {12,B} +C12H12-6 +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 *2 C u0 p0 c0 {1,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {7,B} {8,B} +6 *1 C u0 p0 c0 {3,B} {10,B} {18,S} +7 C u0 p0 c0 {5,B} {10,B} {20,S} +8 C u0 p0 c0 {5,B} {11,B} {21,S} +9 C u0 p0 c0 {4,B} {12,B} {24,S} +10 C u0 p0 c0 {6,B} {7,B} {19,S} +11 C u0 p0 c0 {8,B} {12,B} {22,S} +12 C u0 p0 c0 {9,B} {11,B} {23,S} +13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} 17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {2,S} -19 H u0 p0 c0 {4,S} -20 *3 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {11,S} -25 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {9,S} -C9H13-76 -multiplicity 2 -1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -3 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {16,S} -4 *2 C u1 p0 c0 {3,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 C u0 p0 c0 {4,S} {7,S} {8,D} -7 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -8 C u0 p0 c0 {6,D} {9,S} {20,S} -9 C u0 p0 c0 {8,S} {10,D} {21,S} -10 C u0 p0 c0 {3,S} {9,D} {22,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +C12H12-7 +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {7,B} {8,B} +6 C u0 p0 c0 {3,B} {10,B} {18,S} +7 *1 C u0 p0 c0 {5,B} {10,B} {20,S} +8 C u0 p0 c0 {5,B} {11,B} {21,S} +9 C u0 p0 c0 {4,B} {12,B} {24,S} +10 *2 C u0 p0 c0 {6,B} {7,B} {19,S} +11 C u0 p0 c0 {8,B} {12,B} {22,S} +12 C u0 p0 c0 {9,B} {11,B} {23,S} 13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} 15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {9,S} -C9H13-77 -multiplicity 2 -1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -3 *1 C u0 p0 c0 {2,S} {4,S} {9,S} {16,S} -4 *2 C u1 p0 c0 {3,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 C u0 p0 c0 {4,S} {7,D} {17,S} -7 C u0 p0 c0 {6,D} {8,S} {18,S} -8 C u0 p0 c0 {7,S} {9,D} {19,S} -9 C u0 p0 c0 {3,S} {8,D} {10,S} -10 C u0 p0 c0 {9,S} {20,S} {21,S} {22,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +C12H12-8 +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {7,B} {8,B} +6 C u0 p0 c0 {3,B} {10,B} {18,S} +7 *2 C u0 p0 c0 {5,B} {10,B} {20,S} +8 C u0 p0 c0 {5,B} {11,B} {21,S} +9 C u0 p0 c0 {4,B} {12,B} {24,S} +10 *1 C u0 p0 c0 {6,B} {7,B} {19,S} +11 C u0 p0 c0 {8,B} {12,B} {22,S} +12 C u0 p0 c0 {9,B} {11,B} {23,S} 13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {9,S} + +C12H13-53 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +4 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +5 C u0 p0 c0 {4,S} {8,D} {9,S} +6 C u0 p0 c0 {1,S} {10,D} {19,S} +7 C u0 p0 c0 {4,S} {12,D} {25,S} +8 C u0 p0 c0 {5,D} {10,S} {21,S} +9 C u0 p0 c0 {5,S} {11,D} {22,S} +10 C u0 p0 c0 {6,D} {8,S} {20,S} +11 C u0 p0 c0 {9,D} {12,S} {23,S} +12 C u0 p0 c0 {7,D} {11,S} {24,S} +13 *3 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {2,S} 16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} -22 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {7,S} -C9H13-78 +C12H13-54 multiplicity 2 -1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -3 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {16,S} -4 *2 C u1 p0 c0 {3,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 C u0 p0 c0 {4,S} {7,D} {17,S} -7 C u0 p0 c0 {6,D} {8,S} {9,S} -8 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} -9 C u0 p0 c0 {7,S} {10,D} {21,S} -10 C u0 p0 c0 {3,S} {9,D} {22,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +2 *1 C u0 p0 c0 {4,S} {7,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {6,B} {10,B} +6 C u0 p0 c0 {5,B} {8,S} {9,B} +7 C u0 p0 c0 {2,S} {8,D} {20,S} +8 C u0 p0 c0 {6,S} {7,D} {21,S} +9 C u0 p0 c0 {6,B} {11,B} {22,S} +10 C u0 p0 c0 {5,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {12,B} {23,S} +12 C u0 p0 c0 {10,B} {11,B} {24,S} 13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {1,S} +15 *3 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {10,S} -C9H13-79 +C12H13-55 multiplicity 2 -1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -3 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} -4 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -5 *2 C u1 p0 c0 {3,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 C u0 p0 c0 {5,S} {8,D} {19,S} -8 C u0 p0 c0 {7,D} {9,S} {20,S} -9 C u0 p0 c0 {8,S} {10,D} {21,S} -10 C u0 p0 c0 {3,S} {9,D} {22,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +2 *1 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {6,S} {8,D} +5 C u0 p0 c0 {2,S} {6,B} {9,B} +6 C u0 p0 c0 {4,S} {5,B} {10,B} +7 *2 C u1 p0 c0 {2,S} {8,S} {20,S} +8 C u0 p0 c0 {4,D} {7,S} {21,S} +9 C u0 p0 c0 {5,B} {11,B} {22,S} +10 C u0 p0 c0 {6,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {12,B} {23,S} +12 C u0 p0 c0 {10,B} {11,B} {24,S} 13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 *3 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {10,S} + +C12H13-56 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +2 *1 C u0 p0 c0 {7,S} {8,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {5,S} {7,D} +5 C u0 p0 c0 {4,S} {6,B} {10,B} +6 C u0 p0 c0 {5,B} {8,S} {9,B} +7 C u0 p0 c0 {2,S} {4,D} {21,S} +8 *2 C u1 p0 c0 {2,S} {6,S} {20,S} +9 C u0 p0 c0 {6,B} {11,B} {22,S} +10 C u0 p0 c0 {5,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {12,B} {23,S} +12 C u0 p0 c0 {10,B} {11,B} {24,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 *3 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {10,S} + +C9H13-76 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {4,S} {6,S} {8,D} +6 *2 C u1 p0 c0 {1,S} {5,S} {19,S} +7 C u0 p0 c0 {1,S} {9,D} {20,S} +8 C u0 p0 c0 {5,D} {9,S} {21,S} +9 C u0 p0 c0 {7,D} {8,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {4,S} 18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} + +C9H13-77 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {4,S} {7,D} +6 *2 C u1 p0 c0 {1,S} {8,S} {19,S} +7 C u0 p0 c0 {5,D} {9,S} {22,S} +8 C u0 p0 c0 {6,S} {9,D} {20,S} +9 C u0 p0 c0 {7,S} {8,D} {21,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {8,S} 21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {7,S} + +C9H13-78 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {4,S} {8,D} {9,S} +6 *2 C u1 p0 c0 {1,S} {8,S} {19,S} +7 C u0 p0 c0 {1,S} {9,D} {20,S} +8 C u0 p0 c0 {5,D} {6,S} {21,S} +9 C u0 p0 c0 {5,S} {7,D} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} + +C9H13-79 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 *2 C u1 p0 c0 {1,S} {7,S} {18,S} +6 C u0 p0 c0 {1,S} {8,D} {19,S} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {9,S} {22,S} +9 C u0 p0 c0 {7,D} {8,S} {21,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {8,S} C14H15-40 multiplicity 2 -1 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} -2 C u0 p0 c0 {1,S} {3,S} {8,D} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 *1 C u0 p0 c0 {3,S} {6,S} {9,S} {19,S} -6 C u0 p0 c0 {5,S} {7,D} {20,S} -7 C u0 p0 c0 {6,D} {8,S} {21,S} -8 C u0 p0 c0 {2,D} {7,S} {22,S} -9 *3 C u0 p0 c0 {5,S} {10,S} {23,S} {24,S} -10 C u0 p0 c0 {9,S} {11,D} {15,S} -11 C u0 p0 c0 {10,D} {12,S} {25,S} -12 C u0 p0 c0 {11,S} {13,D} {26,S} -13 C u0 p0 c0 {12,D} {14,S} {27,S} -14 C u0 p0 c0 {13,S} {15,D} {28,S} -15 C u0 p0 c0 {10,S} {14,D} {29,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {11,S} -26 H u0 p0 c0 {12,S} -27 H u0 p0 c0 {13,S} -28 H u0 p0 c0 {14,S} -29 H u0 p0 c0 {15,S} +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {9,B} {10,B} +5 C u0 p0 c0 {3,S} {6,S} {8,D} +6 *2 C u1 p0 c0 {1,S} {5,S} {21,S} +7 C u0 p0 c0 {1,S} {11,D} {22,S} +8 C u0 p0 c0 {5,D} {11,S} {24,S} +9 C u0 p0 c0 {4,B} {12,B} {25,S} +10 C u0 p0 c0 {4,B} {14,B} {29,S} +11 C u0 p0 c0 {7,D} {8,S} {23,S} +12 C u0 p0 c0 {9,B} {13,B} {26,S} +13 C u0 p0 c0 {12,B} {14,B} {27,S} +14 C u0 p0 c0 {10,B} {13,B} {28,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {10,S} C14H15-41 multiplicity 2 -1 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} -2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,S} {19,S} -4 C u0 p0 c0 {3,S} {5,D} {20,S} -5 C u0 p0 c0 {4,D} {6,S} {21,S} -6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 *1 C u0 p0 c0 {2,S} {6,S} {9,S} {22,S} -9 *3 C u0 p0 c0 {8,S} {10,S} {23,S} {24,S} -10 C u0 p0 c0 {9,S} {11,D} {15,S} -11 C u0 p0 c0 {10,D} {12,S} {25,S} -12 C u0 p0 c0 {11,S} {13,D} {26,S} -13 C u0 p0 c0 {12,D} {14,S} {27,S} -14 C u0 p0 c0 {13,S} {15,D} {28,S} -15 C u0 p0 c0 {10,S} {14,D} {29,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {11,S} -26 H u0 p0 c0 {12,S} -27 H u0 p0 c0 {13,S} -28 H u0 p0 c0 {14,S} -29 H u0 p0 c0 {15,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {3,S} {7,D} +5 C u0 p0 c0 {2,S} {8,B} {9,B} +6 *2 C u1 p0 c0 {1,S} {10,S} {21,S} +7 C u0 p0 c0 {4,D} {11,S} {22,S} +8 C u0 p0 c0 {5,B} {12,B} {25,S} +9 C u0 p0 c0 {5,B} {14,B} {29,S} +10 C u0 p0 c0 {6,S} {11,D} {24,S} +11 C u0 p0 c0 {7,S} {10,D} {23,S} +12 C u0 p0 c0 {8,B} {13,B} {26,S} +13 C u0 p0 c0 {12,B} {14,B} {27,S} +14 C u0 p0 c0 {9,B} {13,B} {28,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {9,S} C14H15-42 multiplicity 2 -1 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} -2 C u0 p0 c0 {1,S} {3,S} {8,D} -3 C u0 p0 c0 {2,S} {4,D} {19,S} -4 C u0 p0 c0 {3,D} {5,S} {20,S} -5 *1 C u0 p0 c0 {4,S} {6,S} {9,S} {21,S} -6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 C u0 p0 c0 {2,D} {6,S} {22,S} -9 *3 C u0 p0 c0 {5,S} {10,S} {23,S} {24,S} -10 C u0 p0 c0 {9,S} {11,D} {15,S} -11 C u0 p0 c0 {10,D} {12,S} {25,S} -12 C u0 p0 c0 {11,S} {13,D} {26,S} -13 C u0 p0 c0 {12,D} {14,S} {27,S} -14 C u0 p0 c0 {13,S} {15,D} {28,S} -15 C u0 p0 c0 {10,S} {14,D} {29,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {11,S} -26 H u0 p0 c0 {12,S} -27 H u0 p0 c0 {13,S} -28 H u0 p0 c0 {14,S} -29 H u0 p0 c0 {15,S} +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {10,B} {11,B} +5 C u0 p0 c0 {3,S} {8,S} {9,D} +6 *2 C u1 p0 c0 {1,S} {9,S} {21,S} +7 C u0 p0 c0 {1,S} {8,D} {22,S} +8 C u0 p0 c0 {5,S} {7,D} {23,S} +9 C u0 p0 c0 {5,D} {6,S} {24,S} +10 C u0 p0 c0 {4,B} {12,B} {25,S} +11 C u0 p0 c0 {4,B} {14,B} {29,S} +12 C u0 p0 c0 {10,B} {13,B} {26,S} +13 C u0 p0 c0 {12,B} {14,B} {27,S} +14 C u0 p0 c0 {11,B} {13,B} {28,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {11,S} C14H15-43 multiplicity 2 -1 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 C u0 p0 c0 {3,S} {6,D} {19,S} -6 C u0 p0 c0 {5,D} {7,S} {20,S} -7 C u0 p0 c0 {6,S} {8,D} {21,S} -8 C u0 p0 c0 {2,S} {7,D} {22,S} -9 *3 C u0 p0 c0 {2,S} {10,S} {23,S} {24,S} -10 C u0 p0 c0 {9,S} {11,D} {15,S} -11 C u0 p0 c0 {10,D} {12,S} {25,S} -12 C u0 p0 c0 {11,S} {13,D} {26,S} -13 C u0 p0 c0 {12,D} {14,S} {27,S} -14 C u0 p0 c0 {13,S} {15,D} {28,S} -15 C u0 p0 c0 {10,S} {14,D} {29,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {11,S} -26 H u0 p0 c0 {12,S} -27 H u0 p0 c0 {13,S} -28 H u0 p0 c0 {14,S} -29 H u0 p0 c0 {15,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {1,S} {9,S} {20,S} +6 C u0 p0 c0 {1,S} {10,D} {21,S} +7 C u0 p0 c0 {4,B} {12,B} {25,S} +8 C u0 p0 c0 {4,B} {14,B} {29,S} +9 C u0 p0 c0 {5,S} {11,D} {22,S} +10 C u0 p0 c0 {6,D} {11,S} {24,S} +11 C u0 p0 c0 {9,D} {10,S} {23,S} +12 C u0 p0 c0 {7,B} {13,B} {26,S} +13 C u0 p0 c0 {12,B} {14,B} {27,S} +14 C u0 p0 c0 {8,B} {13,B} {28,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {8,S} C15H17-45 multiplicity 2 -1 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} -2 C u0 p0 c0 {1,S} {3,S} {8,D} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 *1 C u0 p0 c0 {3,S} {6,S} {9,S} {20,S} -6 C u0 p0 c0 {5,S} {7,D} {21,S} -7 C u0 p0 c0 {6,D} {8,S} {22,S} -8 C u0 p0 c0 {2,D} {7,S} {23,S} -9 *3 C u0 p0 c0 {5,S} {10,S} {11,S} {24,S} -10 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} -11 C u0 p0 c0 {9,S} {12,D} {16,S} -12 C u0 p0 c0 {11,D} {13,S} {28,S} -13 C u0 p0 c0 {12,S} {14,D} {29,S} -14 C u0 p0 c0 {13,D} {15,S} {30,S} -15 C u0 p0 c0 {14,S} {16,D} {31,S} -16 C u0 p0 c0 {11,S} {15,D} {32,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {1,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {12,S} -29 H u0 p0 c0 {13,S} -30 H u0 p0 c0 {14,S} -31 H u0 p0 c0 {15,S} -32 H u0 p0 c0 {16,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {10,B} {11,B} +6 C u0 p0 c0 {4,S} {7,S} {9,D} +7 *2 C u1 p0 c0 {2,S} {6,S} {24,S} +8 C u0 p0 c0 {2,S} {12,D} {25,S} +9 C u0 p0 c0 {6,D} {12,S} {27,S} +10 C u0 p0 c0 {5,B} {13,B} {28,S} +11 C u0 p0 c0 {5,B} {15,B} {32,S} +12 C u0 p0 c0 {8,D} {9,S} {26,S} +13 C u0 p0 c0 {10,B} {14,B} {29,S} +14 C u0 p0 c0 {13,B} {15,B} {30,S} +15 C u0 p0 c0 {11,B} {14,B} {31,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {11,S} C15H17-46 multiplicity 2 -1 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} -2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,S} {20,S} -4 C u0 p0 c0 {3,S} {5,D} {21,S} -5 C u0 p0 c0 {4,D} {6,S} {22,S} -6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 *1 C u0 p0 c0 {2,S} {6,S} {9,S} {23,S} -9 *3 C u0 p0 c0 {8,S} {10,S} {11,S} {24,S} -10 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} -11 C u0 p0 c0 {9,S} {12,D} {16,S} -12 C u0 p0 c0 {11,D} {13,S} {28,S} -13 C u0 p0 c0 {12,S} {14,D} {29,S} -14 C u0 p0 c0 {13,D} {15,S} {30,S} -15 C u0 p0 c0 {14,S} {16,D} {31,S} -16 C u0 p0 c0 {11,S} {15,D} {32,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {1,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {12,S} -29 H u0 p0 c0 {13,S} -30 H u0 p0 c0 {14,S} -31 H u0 p0 c0 {15,S} -32 H u0 p0 c0 {16,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {2,S} {4,S} {8,D} +6 C u0 p0 c0 {1,S} {9,B} {10,B} +7 *2 C u1 p0 c0 {2,S} {11,S} {24,S} +8 C u0 p0 c0 {5,D} {12,S} {25,S} +9 C u0 p0 c0 {6,B} {13,B} {28,S} +10 C u0 p0 c0 {6,B} {15,B} {32,S} +11 C u0 p0 c0 {7,S} {12,D} {27,S} +12 C u0 p0 c0 {8,S} {11,D} {26,S} +13 C u0 p0 c0 {9,B} {14,B} {29,S} +14 C u0 p0 c0 {13,B} {15,B} {30,S} +15 C u0 p0 c0 {10,B} {14,B} {31,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {10,S} C15H17-47 multiplicity 2 -1 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} -2 C u0 p0 c0 {1,S} {3,S} {8,D} -3 C u0 p0 c0 {2,S} {4,D} {20,S} -4 C u0 p0 c0 {3,D} {5,S} {21,S} -5 *1 C u0 p0 c0 {4,S} {6,S} {9,S} {22,S} -6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 C u0 p0 c0 {2,D} {6,S} {23,S} -9 *3 C u0 p0 c0 {5,S} {10,S} {11,S} {24,S} -10 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} -11 C u0 p0 c0 {9,S} {12,D} {16,S} -12 C u0 p0 c0 {11,D} {13,S} {28,S} -13 C u0 p0 c0 {12,S} {14,D} {29,S} -14 C u0 p0 c0 {13,D} {15,S} {30,S} -15 C u0 p0 c0 {14,S} {16,D} {31,S} -16 C u0 p0 c0 {11,S} {15,D} {32,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {1,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {12,S} -29 H u0 p0 c0 {13,S} -30 H u0 p0 c0 {14,S} -31 H u0 p0 c0 {15,S} -32 H u0 p0 c0 {16,S} - -C15H17-48 -multiplicity 2 -1 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {9,S} {20,S} -3 C u0 p0 c0 {2,S} {4,D} {8,S} -4 C u0 p0 c0 {3,D} {5,S} {21,S} -5 C u0 p0 c0 {4,S} {6,D} {22,S} -6 C u0 p0 c0 {5,D} {7,S} {23,S} -7 C u0 p0 c0 {6,S} {8,D} {24,S} -8 C u0 p0 c0 {3,S} {7,D} {25,S} -9 *1 C u0 p0 c0 {2,S} {10,S} {11,S} {16,S} -10 C u0 p0 c0 {9,S} {26,S} {27,S} {28,S} -11 *2 C u1 p0 c0 {9,S} {12,S} {13,S} -12 H u0 p0 c0 {11,S} -13 C u0 p0 c0 {11,S} {14,D} {29,S} -14 C u0 p0 c0 {13,D} {15,S} {30,S} -15 C u0 p0 c0 {14,S} {16,D} {31,S} -16 C u0 p0 c0 {9,S} {15,D} {32,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {1,S} -20 H u0 p0 c0 {2,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {11,B} {12,B} +6 C u0 p0 c0 {4,S} {9,S} {10,D} +7 *2 C u1 p0 c0 {2,S} {10,S} {24,S} +8 C u0 p0 c0 {2,S} {9,D} {25,S} +9 C u0 p0 c0 {6,S} {8,D} {26,S} +10 C u0 p0 c0 {6,D} {7,S} {27,S} +11 C u0 p0 c0 {5,B} {13,B} {28,S} +12 C u0 p0 c0 {5,B} {15,B} {32,S} +13 C u0 p0 c0 {11,B} {14,B} {29,S} +14 C u0 p0 c0 {13,B} {15,B} {30,S} +15 C u0 p0 c0 {12,B} {14,B} {31,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} 21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} 24 H u0 p0 c0 {7,S} 25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {9,S} 27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} 29 H u0 p0 c0 {13,S} 30 H u0 p0 c0 {14,S} 31 H u0 p0 c0 {15,S} -32 H u0 p0 c0 {16,S} +32 H u0 p0 c0 {12,S} + +C15H17-48 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {16,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {8,B} {9,B} +6 *2 C u1 p0 c0 {1,S} {10,S} {23,S} +7 C u0 p0 c0 {1,S} {11,D} {24,S} +8 C u0 p0 c0 {5,B} {12,B} {25,S} +9 C u0 p0 c0 {5,B} {14,B} {29,S} +10 C u0 p0 c0 {6,S} {15,D} {30,S} +11 C u0 p0 c0 {7,D} {15,S} {32,S} +12 C u0 p0 c0 {8,B} {13,B} {26,S} +13 C u0 p0 c0 {12,B} {14,B} {27,S} +14 C u0 p0 c0 {9,B} {13,B} {28,S} +15 C u0 p0 c0 {10,D} {11,S} {31,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {11,S} C8H10-7 -1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -3 *1 C u0 p0 c0 {1,S} {4,B} {5,B} -4 *2 C u0 p0 c0 {3,B} {6,B} {14,S} -5 C u0 p0 c0 {3,B} {8,B} {18,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} -7 C u0 p0 c0 {6,B} {8,B} {16,S} -8 C u0 p0 c0 {5,B} {7,B} {17,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {4,B} {5,B} +4 *2 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} C14H15-44 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} -3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} -4 *3 C u0 p0 c0 {1,S} {7,B} {8,B} -5 *2 C u1 p0 c0 {1,S} {10,S} {20,S} -6 C u0 p0 c0 {1,S} {9,D} {21,S} -7 C u0 p0 c0 {4,B} {12,B} {24,S} -8 C u0 p0 c0 {4,B} {13,B} {25,S} -9 C u0 p0 c0 {6,D} {14,S} {27,S} -10 C u0 p0 c0 {5,S} {14,D} {29,S} -11 C u0 p0 c0 {12,B} {13,B} {22,S} -12 C u0 p0 c0 {7,B} {11,B} {23,S} -13 C u0 p0 c0 {8,B} {11,B} {26,S} -14 C u0 p0 c0 {9,S} {10,D} {28,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {11,S} -23 H u0 p0 c0 {12,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {13,S} -27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {14,S} -29 H u0 p0 c0 {10,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +4 *3 C u0 p0 c0 {1,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {1,S} {10,S} {20,S} +6 C u0 p0 c0 {1,S} {9,D} {21,S} +7 C u0 p0 c0 {4,B} {12,B} {24,S} +8 C u0 p0 c0 {4,B} {13,B} {25,S} +9 C u0 p0 c0 {6,D} {14,S} {27,S} +10 C u0 p0 c0 {5,S} {14,D} {29,S} +11 C u0 p0 c0 {12,B} {13,B} {22,S} +12 C u0 p0 c0 {7,B} {11,B} {23,S} +13 C u0 p0 c0 {8,B} {11,B} {26,S} +14 C u0 p0 c0 {9,S} {10,D} {28,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {10,S} C12H10-3 -1 *1 C u0 p0 c0 {2,S} {3,B} {4,B} -2 C u0 p0 c0 {1,S} {5,B} {6,B} -3 *2 C u0 p0 c0 {1,B} {8,B} {15,S} -4 C u0 p0 c0 {1,B} {9,B} {16,S} -5 C u0 p0 c0 {2,B} {10,B} {18,S} -6 C u0 p0 c0 {2,B} {12,B} {22,S} -7 C u0 p0 c0 {8,B} {9,B} {13,S} -8 C u0 p0 c0 {3,B} {7,B} {14,S} -9 C u0 p0 c0 {4,B} {7,B} {17,S} -10 C u0 p0 c0 {5,B} {11,B} {19,S} -11 C u0 p0 c0 {10,B} {12,B} {20,S} -12 C u0 p0 c0 {6,B} {11,B} {21,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {10,S} -20 H u0 p0 c0 {11,S} -21 H u0 p0 c0 {12,S} -22 H u0 p0 c0 {6,S} +1 *1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u0 p0 c0 {1,S} {5,B} {6,B} +3 *2 C u0 p0 c0 {1,B} {8,B} {15,S} +4 C u0 p0 c0 {1,B} {9,B} {16,S} +5 C u0 p0 c0 {2,B} {10,B} {18,S} +6 C u0 p0 c0 {2,B} {12,B} {22,S} +7 C u0 p0 c0 {8,B} {9,B} {13,S} +8 C u0 p0 c0 {3,B} {7,B} {14,S} +9 C u0 p0 c0 {4,B} {7,B} {17,S} +10 C u0 p0 c0 {5,B} {11,B} {19,S} +11 C u0 p0 c0 {10,B} {12,B} {20,S} +12 C u0 p0 c0 {6,B} {11,B} {21,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {12,S} +22 H u0 p0 c0 {6,S} C14H15-55 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} -3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} -4 C u0 p0 c0 {1,S} {7,B} {8,B} -5 *2 C u1 p0 c0 {1,S} {10,S} {20,S} -6 C u0 p0 c0 {1,S} {9,D} {21,S} -7 C u0 p0 c0 {4,B} {12,B} {24,S} -8 C u0 p0 c0 {4,B} {13,B} {25,S} -9 C u0 p0 c0 {6,D} {14,S} {27,S} -10 C u0 p0 c0 {5,S} {14,D} {29,S} -11 C u0 p0 c0 {12,B} {13,B} {22,S} -12 C u0 p0 c0 {7,B} {11,B} {23,S} -13 C u0 p0 c0 {8,B} {11,B} {26,S} -14 C u0 p0 c0 {9,S} {10,D} {28,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {11,S} -23 H u0 p0 c0 {12,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {13,S} -27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {14,S} -29 H u0 p0 c0 {10,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {1,S} {10,S} {20,S} +6 C u0 p0 c0 {1,S} {9,D} {21,S} +7 C u0 p0 c0 {4,B} {12,B} {24,S} +8 C u0 p0 c0 {4,B} {13,B} {25,S} +9 C u0 p0 c0 {6,D} {14,S} {27,S} +10 C u0 p0 c0 {5,S} {14,D} {29,S} +11 C u0 p0 c0 {12,B} {13,B} {22,S} +12 C u0 p0 c0 {7,B} {11,B} {23,S} +13 C u0 p0 c0 {8,B} {11,B} {26,S} +14 C u0 p0 c0 {9,S} {10,D} {28,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {10,S} C7H9-72 multiplicity 2 @@ -84765,25 +84765,25 @@ multiplicity 2 OCCdNj_p multiplicity 2 -1 O u0 p2 c0 {2,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {4,D} {8,S} -4 N u1 p1 c0 {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {3,S} {8,S} +2 N u1 p1 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} OCNdCj_p multiplicity 2 -1 O u0 p2 c0 {2,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} -3 N u0 p1 c0 {2,S} {4,D} -4 C u1 p0 c0 {3,D} {5,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {3,S} {7,S} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u1 p0 c0 {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} C22H13 multiplicity 2 @@ -87189,3 +87189,115 @@ multiplicity 2 24 H u0 p0 c0 {8,S} 25 H u0 p0 c0 {8,S} +C3H6LiO3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 *1 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 *3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +7 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C2H3LiO3 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 *1 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +CH3LiN +multiplicity 2 +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 *3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +Li +multiplicity 2 +1 *3 Li u1 p0 c0 + +CH2LiO +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 *3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2H4LiO +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 *2 C u1 p0 c0 {2,S} {7,S} {8,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +LiO +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 Li u0 p0 c0 {1,S} + +C3H4LiO3 +multiplicity 2 +1 *3 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 *2 C u1 p0 c0 {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +CLiO3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 *3 O u1 p2 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 Li u0 p0 c0 {1,S} + +C3H4LiO3-2 +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 *1 O u0 p2 c0 {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +7 *3 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C3H4O3 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 *1 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py index 5bc967a1cb..873f0bc32c 100755 --- a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py +++ b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py @@ -59417,3 +59417,259 @@ """, ) +entry( + index = 2952, + label = "C3H6LiO3 <=> C2H3LiO3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.52475e+12,'s^-1'), n=0.485524, Ea=(74.6365,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.3491379528127108,B=1.0160698056746285,E=0.42818292849726036,L=5.830949166037544,A=0.6662179817376498,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O[C](OC)OC <=> [Li]OC(=O)OC + [CH3] +TS method summary for TS4 in [Li]O[C](OC)OC <=> [Li]OC(=O)OC + [CH3]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 10.13692100 -1.88318400 0.21618100 +O 9.95271500 -3.47597800 -0.82363000 +C 9.43494700 -4.12309200 0.09748900 +O 9.05523800 -5.39251300 -0.02478300 +C 9.27694900 -6.00741100 -1.31448600 +O 9.23224500 -3.57328800 1.26418200 +C 8.49351700 -4.51650300 2.55819400 +H 8.90589100 -7.02407800 -1.20932600 +H 10.33979200 -6.00627900 -1.55471100 +H 8.72542600 -5.47212400 -2.08690700 +H 8.49157700 -3.75633300 3.32703400 +H 9.18504600 -5.33492000 2.70390000 +H 7.52622300 -4.78602300 2.15700800 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Another conformer for TS4 exists which is 2.60 kJ/mol lower.Another conformer for TS4 exists which is 2.60 kJ/mol lower. But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 7], invalidation reason: Two consecutive points are inconsistent by more than 17.59 kJ/molTwo consecutive points are inconsistent by more than 19.39 kJ/molTwo consecutive points are inconsistent by more than 23.48 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 8], rotor symmetry: 2, max scan energy: 2.98 kJ/mol +pivots: [6, 7], dihedral: [3, 6, 7, 11], rotor symmetry: 3, max scan energy: 2.25 kJ/mol +Troubleshot with the following constraints and 2 degrees resolution: +D 1 2 3 4 F +D 2 3 4 5 F +D 2 3 6 7 F +D 3 4 5 8 F +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1650.2595639812773 J/mol +""", +) + +entry( + index = 2953, + label = "CH3LiN <=> CH2NH + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.3493e+15,'s^-1'), n=-0.259789, Ea=(57.8699,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.65419313965326,B=1.2542197583042969,E=-0.21990942778263972,L=-9.14111680402368,A=3.645314481406821,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]N[CH2] <=> [Li] + N=C +TS method summary for TS5 in [Li]N[CH2] <=> [Li] + N=C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 6.05139304 -0.13209844 0.04731853 +N -0.59090151 0.44974234 -0.13918199 +C -1.50102245 -0.40751439 0.06649375 +H -0.84130096 1.35681132 0.26234830 +H -2.43737623 -0.21216607 0.60231309 +H -1.36253440 -1.42264825 -0.30947313 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 9225.750515830967 J/mol +""", +) + +entry( + index = 2954, + label = "CH2LiO <=> CH2O-2 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.12946e+16,'s^-1'), n=-0.125312, Ea=(91.4067,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.4735938637413528,B=2.67486764340657,E=-5.09678040094995,L=-4.876934525239067,A=3.9944267641274602,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O[CH2] <=> [Li] + C=O +TS method summary for TS2 in [Li]O[CH2] <=> [Li] + C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 5.94953985 -0.41297703 -0.17000001 +O -1.44709358 -0.51595384 -0.58748736 +C -0.51807902 -0.11636709 0.05072105 +H -0.34294039 0.96399341 0.21662004 +H 0.21655881 -0.80519630 0.51008017 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 9134.820807836515 J/mol +""", +) + +entry( + index = 2955, + label = "C2H4LiO <=> C2H4 + LiO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.73118e+09,'s^-1'), n=1.05672, Ea=(124.537,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.7587541172343483,B=4.554524422792835,E=0.35143960938889907,L=9.719910916870246,A=2.0308080570391414,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC[CH2] <=> [Li][O] + C=C +TS method summary for TS8 in [Li]OC[CH2] <=> [Li][O] + C=C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li -0.91810413 -1.46763367 -0.00343736 +O -1.43551440 0.15847563 0.00469185 +C 0.51731043 0.76450037 0.00318628 +C 1.22192340 -0.39477660 -0.00179059 +H 1.55560118 -0.84671823 -0.93123285 +H 1.55706499 -0.85358686 0.92375565 +H 0.34516190 1.30427126 0.92254216 +H 0.34306501 1.31089605 -0.91186830 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 6207.138255494839 J/mol +""", +) + +entry( + index = 2956, + label = "C3H4LiO3 <=> C2H4 + CLiO3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.75254e+10,'s^-1'), n=0.859471, Ea=(102.084,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.874468711820343,B=1.5429946013135403,E=3.7953459556664635,L=10.74627656346647,A=0.9238437970987374,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC(=O)OC[CH2] <=> [Li]OC(=O)[O] + C=C +TS method summary for TS9 in [Li]OC(=O)OC[CH2] <=> [Li]OC(=O)[O] + C=C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.21472100 1.08893600 0.04629800 +O 2.98950300 -0.57597100 0.31603500 +C 3.81582500 0.10932400 1.00613000 +O 3.69881400 1.37255200 1.12635500 +O 4.77758900 -0.57482400 1.58413800 +C 5.96700300 0.59057700 2.94859300 +C 6.86673100 1.08514900 2.05930900 +H 6.66188300 1.99792200 1.51328300 +H 7.77799200 0.54918900 1.81993300 +H 6.18401500 -0.29804400 3.52695800 +H 5.10136800 1.17151600 3.23479500 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [6, 7], dihedral: [10, 6, 7, 8], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1178.0314401999576 J/mol +""", +) + +entry( + index = 2957, + label = "C3H4LiO3-2 <=> C3H4O3 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.54076e+14,'s^-1'), n=-0.182294, Ea=(23.9219,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.018725993417632,B=4.93569039446143,E=-4.315782362402726,L=-1.68464261284562,A=3.5698295734222367,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O[C]1OCCO1 <=> [Li] + O=C1OCCO1 +TS method summary for TS2 in [Li]O[C]1OCCO1 <=> [Li] + O=C1OCCO1: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.19853800 -1.72038300 -0.07266600 +O 1.76667000 0.85234100 0.00624500 +C 0.64157500 0.45596800 0.00446400 +O 0.35500500 -0.88546600 -0.06754100 +C -1.07057700 -1.09977700 0.11070100 +C -1.63216600 0.30832100 -0.11252500 +O -0.48175500 1.17430200 0.07309300 +H -1.23031400 -1.47803000 1.12084400 +H -1.39532400 -1.83156700 -0.62695100 +H -2.00519600 0.46029600 -1.12605700 +H -2.38753000 0.59754200 0.61515000 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 10990.041834280188 J/mol +""", +) + From a7e8fd237932d5aa9d9a56dcabb8b538965cc983 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 14 Dec 2021 17:11:26 -0500 Subject: [PATCH 38/81] add Retroene training reaction --- .../families/Retroene/training/dictionary.txt | 27 +++ .../families/Retroene/training/reactions.py | 155 +++++++++++------- 2 files changed, 126 insertions(+), 56 deletions(-) diff --git a/input/kinetics/families/Retroene/training/dictionary.txt b/input/kinetics/families/Retroene/training/dictionary.txt index 0e007e07a4..fb0adb2fe1 100644 --- a/input/kinetics/families/Retroene/training/dictionary.txt +++ b/input/kinetics/families/Retroene/training/dictionary.txt @@ -1976,3 +1976,30 @@ CHN 2 *4 C u0 p0 c0 {1,T} {3,S} 3 H u0 p0 c0 {2,S} +C3H5LiO2 +1 *5 O u0 p2 c0 {4,S} {6,S} +2 *1 O u0 p2 c0 {5,D} +3 *3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {2,D} {3,S} {11,S} +6 *6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C2H3LiO +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 *3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 *6 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH2O-2 +1 *5 O u0 p2 c0 {2,D} +2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} diff --git a/input/kinetics/families/Retroene/training/reactions.py b/input/kinetics/families/Retroene/training/reactions.py index d6da5dfbad..24c76f1197 100644 --- a/input/kinetics/families/Retroene/training/reactions.py +++ b/input/kinetics/families/Retroene/training/reactions.py @@ -50,7 +50,7 @@ kinetics = Arrhenius(A=(3.16601e+09,'1/s'), n=1.07561, Ea=(193.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to Multiple Arrhenius kinetics over range 300.0-2000.0 K. """), rank = 5, shortDesc = """Calculated at CBS-QB3 by Xiaorui Dong.""", - longDesc = + longDesc = """ There are two different TS conformers (cis and trans) related to different H atom reacting. The kinetics is fitted from the sum of the individual rate coeffs. @@ -136,7 +136,7 @@ kinetics = Arrhenius(A=(2.34423e+11,'1/s'), n=0, Ea=(181.5,'kJ/mol'), T0=(1,'K'), Tmin=(602,'K'), Tmax=(694,'K')), rank = 9, shortDesc = """Measured from experiment""", - longDesc = + longDesc = """ Cited from: Vitins P, Egger K W. The thermochemical kinetics of the retro-‘ene’reactions of molecules with the general structure (allyl) XYH in the gas phase. Part IX. @@ -152,7 +152,7 @@ kinetics = Arrhenius(A=(1.23027e+11,'1/s'), n=0, Ea=(174.05,'kJ/mol'), T0=(1,'K'), Tmin=(725,'K'), Tmax=(810,'K')), rank = 9, shortDesc = """Measured from experiment""", - longDesc = + longDesc = """ Cited from: Kwart H, Sarner S F, Slutsky J. Mechanisms of thermolytic fragmentation of allyl ethers. I[J]. Journal of the American Chemical Society, 1973, 95(16): 5234-5242. @@ -166,7 +166,7 @@ kinetics = Arrhenius(A=(1.69824e+11,'1/s'), n=0, Ea=(160,'kJ/mol'), T0=(1,'K'), Tmin=(588,'K'), Tmax=(691,'K')), rank = 9, shortDesc = """Measured from experiment""", - longDesc = + longDesc = """ Cited from: Martin G, Ropero M, Avila R. Gas-phase thermolysis of sulfur compounds. Part V. Methyl allyl, diallyl and benzyl allyl sulfides[J]. Phosphorus and Sulfur @@ -181,7 +181,7 @@ kinetics = Arrhenius(A=(1e+08,'1/s'), n=1.2, Ea=(44,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 5, shortDesc = """calculated at CBS-QB3""", - longDesc = + longDesc = """ Cited from: Jarvis, M. W., Daily, J. W., Carstensen, H. H., Dean, A. M., Sharma, S., Dayton, D. C., ... & Nimlos, M. R. (2011). Direct detection of products from the pyrolysis @@ -196,7 +196,7 @@ kinetics = Arrhenius(A=(5.5e+07,'1/s'), n=1.6, Ea=(54,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 5, shortDesc = """calculated at CBS-QB3""", - longDesc = + longDesc = """ Cited from: Jarvis, M. W., Daily, J. W., Carstensen, H. H., Dean, A. M., Sharma, S., Dayton, D. C., ... & Nimlos, M. R. (2011). Direct detection of products from the pyrolysis @@ -211,7 +211,7 @@ kinetics = Arrhenius(A=(7.94328e+12,'1/s'), n=0, Ea=(44.7,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -225,7 +225,7 @@ kinetics = Arrhenius(A=(2.2e+06,'1/s'), n=0.9, Ea=(49,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 5, shortDesc = """calculated at CBS-QB3""", - longDesc = + longDesc = """ Cited from: Jarvis, M. W., Daily, J. W., Carstensen, H. H., Dean, A. M., Sharma, S., Dayton, D. C., ... & Nimlos, M. R. (2011). Direct detection of products from the pyrolysis @@ -240,7 +240,7 @@ kinetics = Arrhenius(A=(8.91251e+12,'1/s'), n=0, Ea=(39.4,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -254,7 +254,7 @@ kinetics = Arrhenius(A=(1.25893e+13,'1/s'), n=0, Ea=(40,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -268,7 +268,7 @@ kinetics = Arrhenius(A=(3.98107e+11,'1/s'), n=0, Ea=(36.6,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -282,7 +282,7 @@ kinetics = Arrhenius(A=(2.51189e+12,'1/s'), n=0, Ea=(43.9,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -296,7 +296,7 @@ kinetics = Arrhenius(A=(3.98107e+12,'1/s'), n=0, Ea=(43.9,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -310,7 +310,7 @@ kinetics = Arrhenius(A=(3.98107e+12,'1/s'), n=0, Ea=(36.1,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -324,7 +324,7 @@ kinetics = Arrhenius(A=(3.98107e+12,'1/s'), n=0, Ea=(43.7,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -338,7 +338,7 @@ kinetics = Arrhenius(A=(1.58489e+12,'1/s'), n=0, Ea=(45.1,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -352,7 +352,7 @@ kinetics = Arrhenius(A=(2.51189e+12,'1/s'), n=0, Ea=(41.7,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -366,7 +366,7 @@ kinetics = Arrhenius(A=(6.30957e+12,'1/s'), n=0, Ea=(44.8,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -380,7 +380,7 @@ kinetics = Arrhenius(A=(1e+13,'1/s'), n=0, Ea=(39.3,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -394,7 +394,7 @@ kinetics = Arrhenius(A=(1.99526e+12,'1/s'), n=0, Ea=(47.4,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -408,7 +408,7 @@ kinetics = Arrhenius(A=(1.58489e+12,'1/s'), n=0, Ea=(46.4,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -422,7 +422,7 @@ kinetics = Arrhenius(A=(1.58489e+12,'1/s'), n=0, Ea=(46.4,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -436,7 +436,7 @@ kinetics = Arrhenius(A=(7.94328e+11,'1/s'), n=0, Ea=(45.8,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -450,7 +450,7 @@ kinetics = Arrhenius(A=(1.58489e+12,'1/s'), n=0, Ea=(48.6,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -464,7 +464,7 @@ kinetics = Arrhenius(A=(1.58489e+12,'1/s'), n=0, Ea=(48.3,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -478,7 +478,7 @@ kinetics = Arrhenius(A=(2.23872e+12,'1/s'), n=0, Ea=(43.8,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -492,7 +492,7 @@ kinetics = Arrhenius(A=(3.98107e+12,'1/s'), n=0, Ea=(43.8,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -506,7 +506,7 @@ kinetics = Arrhenius(A=(7.94328e+12,'1/s'), n=0, Ea=(44.1,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')), rank = 10, shortDesc = """Estimated by group additivity approach""", - longDesc = + longDesc = """ Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921. @@ -520,7 +520,7 @@ kinetics = Arrhenius(A=(1.19e+11,'1/s'), n=0.59, Ea=(49800,'cal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """calculated at CCSD(T)/CBS//M06-2X/cc-pVTZ""", - longDesc = + longDesc = """ Cited from: Sun, W., Tao, T., Zhang, R., Liao, H., Huang, C., Zhang, F., ... & Yang, B. (2017). Experimental and modeling efforts towards a better understanding of the high-temperature @@ -536,7 +536,7 @@ kinetics = Arrhenius(A=(1.36e+14,'1/s'), n=-0.3, Ea=(49900,'cal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """calculated at CCSD(T)/CBS//M06-2X/cc-pVTZ""", - longDesc = + longDesc = """ Cited from: Sun, W., Tao, T., Zhang, R., Liao, H., Huang, C., Zhang, F., ... & Yang, B. (2017). Experimental and modeling efforts towards a better understanding of the high-temperature @@ -552,7 +552,7 @@ kinetics = Arrhenius(A=(6.93e+08,'1/s'), n=1.27, Ea=(48500,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, shortDesc = """calculated at CCSD(T)/CBS//M06-2X/cc-pVTZ""", - longDesc = + longDesc = """ Cited from: Sun, W., Tao, T., Zhang, R., Liao, H., Huang, C., Zhang, F., ... & Yang, B. (2017). Experimental and modeling efforts towards a better understanding of the high-temperature @@ -568,7 +568,7 @@ kinetics = Arrhenius(A=(2.0893e+13,'1/s'), n=0, Ea=(49518,'cal/mol'), T0=(1,'K'), Tmin=(900,'K'), Tmax=(1500,'K')), rank = 5, shortDesc = """calculated at G3//MP2/aug-cc-pVDZ""", - longDesc = + longDesc = """ AlAbbad, M., Giri, B. R., Szőri, M., & Farooq, A. (2017). On the high-temperature unimolecular decomposition of ethyl levulinate. Proceedings of the Combustion @@ -583,7 +583,7 @@ kinetics = Arrhenius(A=(348015,'1/s'), n=0.286, Ea=(158771,'J/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1300,'K')), rank = 5, shortDesc = """calculated at G3//MP2/aug-cc-pVDZ""", - longDesc = + longDesc = """ AlAbbad, M., Giri, B. R., Szőri, M., Viskolcz, B., & Farooq, A. (2017). A high temperature kinetic study for the thermal unimolecular decomposition of diethyl @@ -598,7 +598,7 @@ kinetics = Arrhenius(A=(127.587,'s^-1'), n=2.97303, Ea=(221.127,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.52331, dn = +|- 0.0559292, dEa = +|- 0.286484 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -611,7 +611,7 @@ kinetics = Arrhenius(A=(34.7517,'s^-1'), n=3.09547, Ea=(214.25,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.47481, dn = +|- 0.0516299, dEa = +|- 0.264462 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -624,7 +624,7 @@ kinetics = Arrhenius(A=(13.6131,'s^-1'), n=3.07798, Ea=(218.469,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.52121, dn = +|- 0.0557459, dEa = +|- 0.285545 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -637,7 +637,7 @@ kinetics = Arrhenius(A=(7.78487,'s^-1'), n=3.40032, Ea=(211.103,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.70197, dn = +|- 0.0706665, dEa = +|- 0.361972 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -650,7 +650,7 @@ kinetics = Arrhenius(A=(171001,'s^-1'), n=2.19797, Ea=(217.237,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.46775, dn = +|- 0.050992, dEa = +|- 0.261195 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -663,7 +663,7 @@ kinetics = Arrhenius(A=(13104.2,'s^-1'), n=2.29082, Ea=(214.941,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.43309, dn = +|- 0.0478167, dEa = +|- 0.24493 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -676,7 +676,7 @@ kinetics = Arrhenius(A=(6102.65,'s^-1'), n=2.55399, Ea=(214.789,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.35527, dn = +|- 0.0403969, dEa = +|- 0.206924 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -689,7 +689,7 @@ kinetics = Arrhenius(A=(3416.42,'s^-1'), n=2.62955, Ea=(212.275,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.33575, dn = +|- 0.0384693, dEa = +|- 0.19705 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -702,7 +702,7 @@ kinetics = Arrhenius(A=(918.473,'s^-1'), n=2.68918, Ea=(213.037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.44504, dn = +|- 0.0489194, dEa = +|- 0.250578 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -715,7 +715,7 @@ kinetics = Arrhenius(A=(3.21309,'s^-1'), n=3.32108, Ea=(220.256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.52174, dn = +|- 0.0557923, dEa = +|- 0.285783 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -728,7 +728,7 @@ kinetics = Arrhenius(A=(3.7605e+06,'s^-1'), n=1.80968, Ea=(236.043,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.60655, dn = +|- 0.0629992, dEa = +|- 0.322699 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -741,7 +741,7 @@ kinetics = Arrhenius(A=(1.2279e+08,'s^-1'), n=1.36832, Ea=(234.848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.45449, dn = +|- 0.049786, dEa = +|- 0.255017 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -754,7 +754,7 @@ kinetics = Arrhenius(A=(1.13509e+12,'s^-1'), n=0.169307, Ea=(240.476,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.14422, dn = +|- 0.0179031, dEa = +|- 0.0917044 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -767,7 +767,7 @@ kinetics = Arrhenius(A=(6.05189e+12,'s^-1'), n=0.0499164, Ea=(232.901,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.22917, dn = +|- 0.0274189, dEa = +|- 0.140447 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -780,7 +780,7 @@ kinetics = Arrhenius(A=(9.91109e+07,'s^-1'), n=1.51788, Ea=(236.313,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.50331, dn = +|- 0.0541732, dEa = +|- 0.277489 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -793,7 +793,7 @@ kinetics = Arrhenius(A=(4838.42,'s^-1'), n=2.3826, Ea=(221.139,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.44929, dn = +|- 0.04931, dEa = +|- 0.252579 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -806,7 +806,7 @@ kinetics = Arrhenius(A=(669082,'s^-1'), n=2.05353, Ea=(215.947,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.26289, dn = +|- 0.0310154, dEa = +|- 0.158869 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -819,7 +819,7 @@ kinetics = Arrhenius(A=(2.4836e+09,'s^-1'), n=1.04991, Ea=(238.94,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.28482, dn = +|- 0.0333034, dEa = +|- 0.170589 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -832,7 +832,7 @@ kinetics = Arrhenius(A=(1.89231e+07,'s^-1'), n=1.41637, Ea=(213.544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.17678, dn = +|- 0.0216307, dEa = +|- 0.110798 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -845,7 +845,7 @@ kinetics = Arrhenius(A=(5.75702e+08,'s^-1'), n=1.30992, Ea=(238.61,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.87631, dn = +|- 0.083625, dEa = +|- 0.428349 kJ/mol"""), rank = 5, shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""", - longDesc = + longDesc = """ Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe. """, @@ -858,7 +858,7 @@ kinetics = Arrhenius(A=(3.86302e+06,'s^-1'), n=1.81611, Ea=(228.248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 3.23831, dn = +|- 0.155918, dEa = +|- 0.803992 kJ/mol"""), rank = 4, shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = + longDesc = """ Original entry: r001085 <=> p001091_0 + p001091_1 Calculated by Kevin Spiekermann @@ -875,13 +875,56 @@ kinetics = Arrhenius(A=(9.54463e+09,'s^-1'), n=0.829688, Ea=(151.966,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.298, dn = +|- 0.034609, dEa = +|- 0.178462 kJ/mol"""), rank = 4, shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = + longDesc = """ Original entry: r005588 <=> p005591_0 + p001091_1 Calculated by Kevin Spiekermann opt, freq: wB97X-D3/def2-TZVP sp: CCSD(T)-F12a/cc-pVDZ-F12 All species include systematic conformer search and 1D rotor scans -""", +""" ) +entry( + index = 67, + label = "C3H5LiO2 <=> C2H3LiO + CH2O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.46545e+14,'s^-1'), n=0.20628, Ea=(62.2385,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.7509029646949823,B=2.006218503247397,E=1.143393868363932,L=8.571412669855551,A=0.5404851704510933,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: O=CCCO[Li] <=> [Li]OC=C + C=O +TS method summary for TS10 in O=CCCO[Li] <=> [Li]OC=C + C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.67050684 -1.60390085 -0.36093039 +O -0.92604375 -1.15828311 -0.03727727 +C -1.60083705 -0.10816047 0.33621254 +O 2.05006768 -0.34074837 0.03435938 +C 1.84701267 0.85995531 0.09314486 +C -1.65781511 1.09798726 -0.28717014 +H -2.17928322 -0.21866717 1.26598488 +H 0.96975439 1.32395018 -0.38007248 +H 2.53532757 1.50855856 0.65878630 +H -1.19345872 1.25604363 -1.25688972 +H -2.27676986 1.89077262 0.11390132 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molTwo consecutive points are inconsistent by more than 6.68 kJ/mol +* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 10], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1179.836010787957 J/mol +""", +) From 33eb8aebfe57682f7943509794955dcbbfe0b82a Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 14 Dec 2021 17:11:54 -0500 Subject: [PATCH 39/81] add Substitution_O training reactions --- .../Substitution_O/training/dictionary.txt | 28 ++ .../Substitution_O/training/reactions.py | 327 ++++++++++++++++++ 2 files changed, 355 insertions(+) diff --git a/input/kinetics/families/Substitution_O/training/dictionary.txt b/input/kinetics/families/Substitution_O/training/dictionary.txt index 42d84e28d9..b1d9aadddf 100644 --- a/input/kinetics/families/Substitution_O/training/dictionary.txt +++ b/input/kinetics/families/Substitution_O/training/dictionary.txt @@ -1844,3 +1844,31 @@ C2H6O2-4 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} +CH3LiO +1 *1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *2 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +Li +multiplicity 2 +1 *2 Li u1 p0 c0 + +HLiO +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C2H5LiO +1 *1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *2 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/families/Substitution_O/training/reactions.py b/input/kinetics/families/Substitution_O/training/reactions.py index 65fba7f165..c4ae483ac1 100644 --- a/input/kinetics/families/Substitution_O/training/reactions.py +++ b/input/kinetics/families/Substitution_O/training/reactions.py @@ -1719,3 +1719,330 @@ """, ) +entry( + index = 128, + label = "CH3LiO + C2H5-2 <=> C3H8O-6 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00266112,'cm^3/(mol*s)'), n=4.54216, Ea=(65.2952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC + C[CH2] <=> [Li] + COCC +TS method summary for TS2 in [Li]OC + C[CH2] <=> [Li] + COCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.95543900 -2.06606100 0.49168200 +C -1.75006400 0.40919300 0.35197900 +C -0.92556700 -0.39675200 -0.59963000 +O 0.88790900 -0.39946500 0.11588300 +C 1.47810800 0.86505900 -0.03509700 +H -1.29395600 1.37884800 0.56898500 +H -1.90037200 -0.11068200 1.30024000 +H -2.74501400 0.61653300 -0.07202800 +H -1.15395000 -1.45760200 -0.67306700 +H -0.66073800 0.05265400 -1.54957700 +H 1.04427800 1.60592100 0.65130900 +H 1.36341600 1.24189300 -1.06273700 +H 2.55152500 0.80698400 0.17628500 + +1D rotors: +pivots: [2, 3], dihedral: [6, 2, 3, 9], rotor symmetry: 3, max scan energy: 4.07 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 11], invalidation reason: Two consecutive points are inconsistent by more than 0.60 kJ/molTwo consecutive points are inconsistent by more than 0.75 kJ/molTwo consecutive points are inconsistent by more than 0.80 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp +""", +) + +entry( + index = 129, + label = "HLiO + H <=> H2O + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.03649e+11,'cm^3/(mol*s)'), n=0.812216, Ea=(-21.6525,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6576610150461983,B=2.4435784684265482,E=0.404796645816695,L=7.698368077501874,A=0.9750486732350473,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O + [H] <=> [Li] + O +TS method summary for TS9 in [Li]O + [H] <=> [Li] + O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 1.28826489 0.18010119 0.00207350 +O -0.36733064 0.11184220 0.00745957 +H 0.39396705 -1.32898954 -0.00633395 +H -1.27901258 -0.17912694 0.00905353 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2114.547977695349 J/mol +""", +) + +entry( + index = 130, + label = "CH3LiO + H <=> CH4O-2 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.47113e+11,'cm^3/(mol*s)'), n=0.774968, Ea=(-24.6724,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.4067121409688057,B=1.4628968939845368,E=0.9656443938025181,L=7.661570379273675,A=0.443175955652443,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC + [H] <=> [Li] + CO +TS method summary for TS11 in [Li]OC + [H] <=> [Li] + CO: +Methods that successfully generated a TS guess: +user guess 0,user guess 0, +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 2.05286763 0.11494012 -0.00863872 +O 0.38320517 0.12959365 -0.00264163 +C -1.00062168 -0.00723588 -0.00489942 +H 0.96172040 -1.23025812 0.00873654 +H -1.46633645 0.98431418 -0.00871499 +H -1.35936775 -0.54162168 0.88336582 +H -1.35623697 -0.54719021 -0.89107706 + +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 5], rotor symmetry: 1, max scan energy: 0.65 kJ/mol (set as a FreeRotor) +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1321.823066484516 J/mol +""", +) + +entry( + index = 131, + label = "HLiO + CH3-2 <=> CH4O-3 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.07712e+06,'cm^3/(mol*s)'), n=2.28023, Ea=(85.5904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.4173362998736376,B=2.357499252462657,E=0.5167298959343533,L=7.9017680525604375,A=1.0064038665607862,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O + [CH3] <=> [Li] + CO +TS method summary for TS12 in [Li]O + [CH3] <=> [Li] + CO: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li -0.28748200 -0.18010600 1.00319500 +O 0.86993900 0.39784300 -0.11608000 +C 2.59811800 -0.51057100 -0.06290500 +H 0.96229700 1.06152900 -0.80658800 +H 3.25030100 0.31559600 0.18187100 +H 2.64875300 -0.90201200 -1.06889700 +H 2.43978600 -1.23892300 0.72228500 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2046.4105178239631 J/mol +""", +) + +entry( + index = 132, + label = "HLiO + C2H5-2 <=> C2H6O-5 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(26.5507,'cm^3/(mol*s)'), n=3.72095, Ea=(84.1068,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9913576154323054,B=3.1755887609180435,E=-0.2623364392566645,L=7.244831699370673,A=0.5572363451823703,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O + C[CH2] <=> [Li] + CCO +TS method summary for TS15 in [Li]O + C[CH2] <=> [Li] + CCO: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -2.57304700 0.27516400 -0.65750400 +C 1.54543100 -0.31294900 -0.20991200 +C 0.50691500 0.68250500 0.19066600 +O -1.20609000 -0.34489700 0.18644900 +H 1.31703400 -0.75838900 -1.18091300 +H 2.53974800 0.15487200 -0.28938100 +H 1.63329600 -1.12303200 0.51949300 +H 0.22894600 1.43785900 -0.53575000 +H 0.48492400 1.02184600 1.21876200 +H -1.09958300 -1.00876300 0.87538500 + +1D rotors: +pivots: [2, 3], dihedral: [5, 2, 3, 8], rotor symmetry: 3, max scan energy: 5.59 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1614.986893512281 J/mol +""", +) + +entry( + index = 133, + label = "C2H5LiO + H <=> C2H6O-3 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.77483e+09,'cm^3/(mol*s)'), n=1.18598, Ea=(-23.16,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-8.623486006056842,B=14.917486429580572,E=-5.719694357458241,L=40.120001635540106,A=-6.502228345652631,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OCC + [H] <=> [Li] + CCO +TS method summary for TS16 in [Li]OCC + [H] <=> [Li] + CCO: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.49143616 0.55729277 -0.12525674 +C -1.41113872 0.44040349 -0.02571704 +C -0.33003762 -0.62547457 0.03698411 +O 0.94967788 -0.09370527 -0.11768223 +H -1.37208971 0.96882848 -0.98064514 +H -2.40427692 -0.00332329 0.08351568 +H -1.26743662 1.17043881 0.77319839 +H -0.49296294 -1.36694873 -0.75554854 +H -0.39930548 -1.16567232 0.99075815 +H 1.34235779 0.48281906 1.16520496 + +1D rotors: +pivots: [2, 3], dihedral: [5, 2, 3, 4], rotor symmetry: 3, max scan energy: 13.87 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 1], rotor symmetry: 1, max scan energy: 0.52 kJ/mol (set as a FreeRotor) +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1.736364652060729e-05 J/mol +""", +) + +entry( + index = 134, + label = "CH3LiO + CH3-2 <=> C2H6O-4 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3026.56,'cm^3/(mol*s)'), n=2.80221, Ea=(80.834,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.223920620501668,B=0.8264175269682525,E=0.40415741933873844,L=5.605210034978575,A=0.4397271958947774,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC + [CH3] <=> [Li] + COC +TS method summary for TS1 in [Li]OC + [CH3] <=> [Li] + COC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 6.51706400 -1.13632600 -3.21539400 +C 4.02423400 -1.41606000 -2.34418400 +O 5.56418700 -0.34050500 -2.05108800 +C 5.26882800 0.60085300 -1.05050100 +H 3.90830800 -1.82877700 -1.35110600 +H 4.26586000 -2.13817000 -3.11854700 +H 3.32573800 -0.64407500 -2.63764800 +H 4.99996100 0.11042200 -0.10400400 +H 4.43692100 1.25540800 -1.34741500 +H 6.14543300 1.23014000 -0.86797000 + +1D rotors: +* Invalidated! pivots: [3, 4], dihedral: [1, 3, 4, 8], invalidation reason: Two consecutive points are inconsistent by more than 1.40 kJ/molTwo consecutive points are inconsistent by more than 1.52 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1526.5386694571223 J/mol +""", +) + +entry( + index = 135, + label = "C2H5LiO + CH3-2 <=> C3H8O-7 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.09569,'cm^3/(mol*s)'), n=3.2546, Ea=(82.2788,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.091886494292463,B=0.5254418313743373,E=1.2963729646265112,L=5.721969023897385,A=0.6575614317431779,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OCC + [CH3] <=> [Li] + COCC +TS method summary for TS3 in [Li]OCC + [CH3] <=> [Li] + COCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li -2.74010800 -4.87944000 -2.74685100 +C -2.29023200 -1.71339600 -1.09005000 +C -3.11923600 -1.87939400 -2.35977600 +O -3.12657200 -3.21901700 -2.79202100 +C -4.17095700 -3.35427200 -4.36839000 +H -1.25332700 -2.01355600 -1.26099300 +H -2.69616100 -2.32265000 -0.27855700 +H -2.29596500 -0.66546600 -0.76876900 +H -4.14967400 -1.54173400 -2.17015500 +H -2.70920200 -1.23314600 -3.15098300 +H -3.61682000 -2.67724300 -5.00431900 +H -5.11687000 -2.99859300 -3.98292400 +H -4.16500100 -4.39266700 -4.68634200 + +1D rotors: +pivots: [2, 3], dihedral: [6, 2, 3, 4], rotor symmetry: 3, max scan energy: 15.23 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 1], invalidation reason: Two consecutive points are inconsistent by more than 6.75 kJ/molTwo consecutive points are inconsistent by more than 6.75 kJ/molTwo consecutive points are inconsistent by more than 6.64 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1616.2708289398845 J/mol +""", +) + From cac0ab789cfd5b093a371f6bf8c6e219c75f2bba Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 14 Dec 2021 17:18:02 -0500 Subject: [PATCH 40/81] allow Lirad in R_Addition_MultipleBond --- .../families/R_Addition_MultipleBond/groups.py | 13 ++++++++++++- 1 file changed, 12 insertions(+), 1 deletion(-) diff --git a/input/kinetics/families/R_Addition_MultipleBond/groups.py b/input/kinetics/families/R_Addition_MultipleBond/groups.py index 8166655c36..e136dae2d2 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/groups.py +++ b/input/kinetics/families/R_Addition_MultipleBond/groups.py @@ -33,7 +33,7 @@ entry( index = 1, label = "YJ", - group = "OR{HJ, Y_1centerquadrad, Y_1centertrirad, Y_1centerbirad, CJ, OJ, SJ, NJ}", + group = "OR{HJ, Y_1centerquadrad, Y_1centertrirad, Y_1centerbirad, CJ, OJ, SJ, NJ, LiJ}", kinetics = None, ) @@ -17616,6 +17616,16 @@ kinetics = None, ) +entry( + index = 1212, + label = "LiJ", + group = +""" +1 *3 Li u1 +""", + kinetics = None, +) + tree( """ L1: R_R @@ -18659,6 +18669,7 @@ L5: Sd_Cds-C=SC=S L1: YJ L2: HJ + L2: LiJ L2: Y_1centerquadrad L3: C_quintet L3: C_triplet From acba8d0315bcd4b0ee2d61542f937d6f94a10bca Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 14 Dec 2021 18:04:58 -0500 Subject: [PATCH 41/81] Cation_Addition_MultipleBond reverse direction to improve estimation --- .../Cation_Addition_MultipleBond/groups.py | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/input/kinetics/families/Cation_Addition_MultipleBond/groups.py b/input/kinetics/families/Cation_Addition_MultipleBond/groups.py index 24bfb8fa10..4acef8d645 100644 --- a/input/kinetics/families/Cation_Addition_MultipleBond/groups.py +++ b/input/kinetics/families/Cation_Addition_MultipleBond/groups.py @@ -17,10 +17,10 @@ electrons = -1 recipe(actions=[ - ['LOSE_CHARGE', '*3', 1], - ['CHANGE_BOND', '*1', -1, '*2'], - ['FORM_BOND', '*1', 1, '*3'], - ['GAIN_RADICAL', '*2', '1'], + ['GAIN_CHARGE', '*3', 1], + ['CHANGE_BOND', '*1', 1, '*2'], + ['BREAK_BOND', '*1', 1, '*3'], + ['LOSE_RADICAL', '*2', '1'], ]) entry( @@ -28,9 +28,9 @@ label = "Root", group = """ -1 *1 R!H u0 {2,[D,T,B]} -2 *2 R!H u0 {1,[D,T,B]} -3 *3 Li+ u0 p0 c+1 +1 *1 R!H u0 {2,[S,D,B]} {3,S} +2 *2 R!H u1 {1,[S,D,B]} +3 *3 Li u0 p0 c0 {1,S} """, kinetics = None, ) From 7358ffab1adc763718fa1c19926c69c41d5a7836 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 14 Dec 2021 18:05:19 -0500 Subject: [PATCH 42/81] Cation_Addition_MultipleBond_Disprop reverse direction to improve estimation --- .../groups.py | 28 +++++++++---------- 1 file changed, 14 insertions(+), 14 deletions(-) diff --git a/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/groups.py b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/groups.py index 9af50faf94..19f3e608d5 100644 --- a/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/groups.py +++ b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/groups.py @@ -17,26 +17,26 @@ electrons = -1 recipe(actions=[ - ['LOSE_CHARGE', '*3', 1], - ['CHANGE_BOND', '*1', -1, '*2'], - ['FORM_BOND', '*1', 1, '*3'], - ['BREAK_BOND', '*4', 1, '*5'], - ['CHANGE_BOND', '*5', 1, '*6'], - ['CHANGE_BOND', '*2', 1, '*4'], - ['LOSE_RADICAL', '*6', 1], -]) + ['GAIN_RADICAL', '*6', 1], + ['CHANGE_BOND', '*2', '-1', '*4'], + ['CHANGE_BOND', '*5', '-1', '*6'], + ['FORM_BOND', '*4', 1, '*5'], + ['BREAK_BOND', '*1', 1, '*3'], + ['CHANGE_BOND', '*1', '1', '*2'], + ['GAIN_CHARGE', '*3', 1] + ]) entry( index = 0, label = "Root", group = """ -1 *1 R!H u0 {2,[D,T,B]} -2 *2 R!H u0 {1,[D,T,B]} {3,[S,D]} -3 *4 R!H u0 {2,[S,D]} {4,S} -4 *5 R!H u0 {5,[S,D]} {3,S} -5 *6 R!H u1 {4,[S,D]} -6 *3 Li+ u0 p0 c+1 +1 *3 Li u0 p0 c0 {2,S} +2 *1 R!H u0 {1,S} {3,[S,D,B]} +3 *2 R!H u0 {2,[S,D,B]} {4,[B,D,T]} +4 *4 R!H u0 {3,[B,D,T]} +5 *5 R!H u0 {6,[B,D,T]} +6 *6 R!H u0 {5,[B,D,T]} """, kinetics = None, ) From 506437f6ebaf185273ab047c8e374a1a29a749f6 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 14 Dec 2021 18:05:36 -0500 Subject: [PATCH 43/81] Li_Abstraction reverse direction to improve estimation --- .../families/Cation_Li_Abstraction/groups.py | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/input/kinetics/families/Cation_Li_Abstraction/groups.py b/input/kinetics/families/Cation_Li_Abstraction/groups.py index f34ebcee3b..dc4214c885 100644 --- a/input/kinetics/families/Cation_Li_Abstraction/groups.py +++ b/input/kinetics/families/Cation_Li_Abstraction/groups.py @@ -17,20 +17,20 @@ electrons = -1 recipe(actions=[ - ['LOSE_CHARGE', '*3', 1], - ['BREAK_BOND', '*1', 1, '*2'], - ['FORM_BOND', '*2', 1, '*3'], - ['GAIN_RADICAL', '*1', 1], -]) + ['LOSE_RADICAL', '*1', 1], + ['BREAK_BOND', '*2', 1, '*3'], + ['FORM_BOND', '*1', 1, '*2'], + ['GAIN_CHARGE', '*3', 1] + ]) entry( index = 0, label = "Root", group = """ -1 *1 R u0 {2,S} -2 *2 [H,F,Cl] u0 {1,S} -3 *3 Li+ u0 p0 c+1 +1 *1 R u1 +2 *3 Li u0 p0 c0 {3,S} +3 *2 [Cl,F,H] u0 2,S} """, kinetics = None, ) From 906feba305604b2d9d4f4c563a88a2ae6c20ef66 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 14 Dec 2021 18:06:02 -0500 Subject: [PATCH 44/81] Cation_NO_Ring_Opening reverse direction to improve estimation --- .../families/Cation_NO_Ring_Opening/groups.py | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/input/kinetics/families/Cation_NO_Ring_Opening/groups.py b/input/kinetics/families/Cation_NO_Ring_Opening/groups.py index 145296c5cf..4717d6bdc3 100644 --- a/input/kinetics/families/Cation_NO_Ring_Opening/groups.py +++ b/input/kinetics/families/Cation_NO_Ring_Opening/groups.py @@ -23,21 +23,21 @@ electrons = -1 recipe(actions=[ - ['LOSE_CHARGE', '*3', 1], - ['BREAK_BOND', '*1', 1, '*2'], - ['FORM_BOND', '*1', 1, '*3'], - ['GAIN_RADICAL', '*2', '1'], -]) + ['LOSE_RADICAL', '*2', '1'], + ['BREAK_BOND', '*1', 1, '*3'], + ['FORM_BOND', '*1', 1, '*2'], + ['GAIN_CHARGE', '*3', 1] + ]) entry( index = 0, label = "Root", group = """ -1 *1 [O,N] u0 {2,S} {3,S} -2 *2 R u[0,1] {1,S} -3 R u0 {1,S} -4 *3 Li+ u0 p0 c+1 +1 *1 [O,N] u0 {3,S} {4,S} +2 *2 R u[1,2] +3 R u0 {1,S} +4 *3 Li u0 p0 c0 {1,S} """, kinetics = None, ) From 82f65afb1700d90a9158c02488f05974e0666b02 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 14 Dec 2021 18:06:23 -0500 Subject: [PATCH 45/81] Cation_NO_Substitution reverse direction to improve estimation --- .../families/Cation_NO_Substitution/groups.py | 17 ++++++++--------- 1 file changed, 8 insertions(+), 9 deletions(-) diff --git a/input/kinetics/families/Cation_NO_Substitution/groups.py b/input/kinetics/families/Cation_NO_Substitution/groups.py index 0c625c2362..13795195a6 100644 --- a/input/kinetics/families/Cation_NO_Substitution/groups.py +++ b/input/kinetics/families/Cation_NO_Substitution/groups.py @@ -23,21 +23,20 @@ electrons = -1 recipe(actions=[ - ['LOSE_CHARGE', '*3', 1], - ['BREAK_BOND', '*1', 1, '*2'], - ['FORM_BOND', '*1', 1, '*3'], - ['GAIN_RADICAL', '*2', '1'], -]) + ['LOSE_RADICAL', '*2', '1'], + ['BREAK_BOND', '*1', 1, '*3'], + ['FORM_BOND', '*1', 1, '*2'], + ['GAIN_CHARGE', '*3', 1]]) entry( index = 0, label = "Root", group = """ -1 *1 [O,N] u0 {2,S} {3,S} -2 *2 R u[0,1] {1,S} -3 R u0 {1,S} -4 *3 Li+ u0 p0 c+1 +1 *3 Li u0 p0 c0 {2,S} +2 *1 [O,N] u0 {1,S} {3,S} +3 R u0 {2,S} +4 *2 R u[1,2] """, kinetics = None, ) From 0f53141034fe5e9f92782623f380e3e48f69c3e5 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 11 Jan 2022 14:53:32 -0500 Subject: [PATCH 46/81] don't allow Li to plate --- input/forbiddenStructures.py | 36 +++++++++++++++++++++++++----------- 1 file changed, 25 insertions(+), 11 deletions(-) diff --git a/input/forbiddenStructures.py b/input/forbiddenStructures.py index f69766999f..a7b2c9f772 100644 --- a/input/forbiddenStructures.py +++ b/input/forbiddenStructures.py @@ -24,13 +24,13 @@ entry( label = "Od_rad", - group = + group = """ 1 O u1 {2,D} 2 R ux {1,D} """, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -38,14 +38,14 @@ entry( label = "N_birad_triplet_2singleBonds", - group = + group = """ 1 N u2 p0 {2,S} {3,S} 2 R ux {1,S} 3 R ux {1,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -58,7 +58,7 @@ 1 C u4 p0 """, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -129,14 +129,14 @@ entry( label = "O3", - group = + group = """ 1 O u[0,1] {2,S} 2 O u0 {1,S} {3,S} 3 O u[0,1] {2,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -144,7 +144,7 @@ entry( label = "O4..", - group = + group = """ 1 O u1 {2,S} 2 O u0 {1,S} {3,S} @@ -152,7 +152,7 @@ 4 O u1 {3,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -160,7 +160,7 @@ entry( label = "cyclic-C3O", - group = + group = """ 1 C u0 {2,D} {3,S} {4,S} 2 O u0 {1,D} @@ -168,7 +168,7 @@ 4 C u0 {1,S} {3,T} """, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -492,6 +492,20 @@ """, ) +entry( + label = "LiX", + species = +""" +1 Li u0 p0 c0 {2,S} +2 X u0 p0 c0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Don't allow Li to plate +""", +) + entry( label = "CO2X2", species = From a1b1c863bfbc92333fbb37692410ff1e7a780444 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Mon, 14 Feb 2022 17:28:17 -0500 Subject: [PATCH 47/81] globally forbid LiC[ONSFCl] --- input/forbiddenStructures.py | 17 +++++++++++++++++ 1 file changed, 17 insertions(+) diff --git a/input/forbiddenStructures.py b/input/forbiddenStructures.py index a7b2c9f772..689bf90a42 100644 --- a/input/forbiddenStructures.py +++ b/input/forbiddenStructures.py @@ -189,6 +189,23 @@ """, ) + +entry( + label = "LiCONSFCl", + group = +""" +1 Li u0 p0 c0 {2,S} +2 C ux px c0 {3,[S,D,T]} {1,S} +3 [O,N,S,F,Cl] ux px c0 {2,[S,D,T]} +""", + shortDesc = u"""""", + longDesc = +u""" +In these species the other atom tends to take most of the charge from the Li +so it isn't really bonded to C +""", +) + entry( label = "CO_birad", species = From 5f3c854251d7c4ea1ae68e7eaf877b9d515c40e8 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Mon, 14 Feb 2022 17:28:35 -0500 Subject: [PATCH 48/81] forbid carbonate radical reactions for R_Recombination and R_Addition_MultipleBond --- .../R_Addition_MultipleBond/groups.py | 2431 +++++++++-------- .../families/R_Recombination/groups.py | 405 +-- 2 files changed, 1433 insertions(+), 1403 deletions(-) diff --git a/input/kinetics/families/R_Addition_MultipleBond/groups.py b/input/kinetics/families/R_Addition_MultipleBond/groups.py index e136dae2d2..04552dae31 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/groups.py +++ b/input/kinetics/families/R_Addition_MultipleBond/groups.py @@ -22,7 +22,7 @@ entry( index = 0, label = "R_R", - group = + group = """ 1 *1 R!H u0 {2,[D,T,B]} 2 *2 R!H u0 {1,[D,T,B]} @@ -40,7 +40,7 @@ entry( index = 2, label = "Cb_Cb", - group = + group = """ 1 *1 [Cb,Cbf] u0 {2,B} 2 *2 [Cb,Cbf] u0 {1,B} @@ -51,7 +51,7 @@ entry( index = 3, label = "Cb-R!H_Cb", - group = + group = """ 1 *1 [Cb,Cbf] u0 {2,B} {3,[S,B]} {4,B} 2 *2 [Cb,Cbf] u0 {1,B} @@ -64,7 +64,7 @@ entry( index = 4, label = "Cb-R!H_Cb-R!H", - group = + group = """ 1 *1 [Cb,Cbf] u0 {2,B} {3,B} {5,[S,B]} 2 *2 [Cb,Cbf] u0 {1,B} {4,B} {6,[S,B]} @@ -79,7 +79,7 @@ entry( index = 5, label = "Cb-indeneDe_Cb-indeneNde", - group = + group = """ 1 *1 Cb u0 {2,B} {3,S} {6,B} 2 *2 Cb u0 {1,B} {4,S} {7,B} @@ -95,7 +95,7 @@ entry( index = 6, label = "Cb-indeneNde_Cb-indene_De", - group = + group = """ 1 *2 Cb u0 {2,B} {3,S} {6,B} 2 *1 Cb u0 {1,B} {4,S} {7,B} @@ -111,7 +111,7 @@ entry( index = 7, label = "Cb-benzofuranNde_Cb-benzofuranDe", - group = + group = """ 1 *1 Cb u0 {2,B} {3,S} {6,B} 2 *2 Cb u0 {1,B} {4,S} {7,B} @@ -127,7 +127,7 @@ entry( index = 8, label = "Cb-R!H_Cb-H", - group = + group = """ 1 *1 [Cb,Cbf] u0 {2,B} {3,[S,B]} {5,B} 2 *2 [Cb,Cbf] u0 {1,B} {4,S} @@ -141,7 +141,7 @@ entry( index = 9, label = "Cb-C-cyclic_Cb-H", - group = + group = """ 1 *1 [Cb,Cbf] u0 {2,B} {3,B} {4,[S,B]} 2 *2 Cb u0 {1,B} {8,S} @@ -158,7 +158,7 @@ entry( index = 10, label = "Cbf-Cb-cyclic_Cb-H", - group = + group = """ 1 *1 Cbf u0 {2,B} {3,B} {4,B} 2 *2 Cb u0 {1,B} {8,S} @@ -175,7 +175,7 @@ entry( index = 11, label = "Cb-Cd_Cb-H", - group = + group = """ 1 *1 Cb u0 {2,B} {3,S} {5,B} 2 *2 Cb u0 {1,B} {4,S} @@ -189,7 +189,7 @@ entry( index = 12, label = "Cb-Cs_Cb-H", - group = + group = """ 1 *1 Cb u0 {2,B} {3,S} {5,B} 2 *2 Cb u0 {1,B} {4,S} @@ -203,7 +203,7 @@ entry( index = 13, label = "Cb-H_Cb", - group = + group = """ 1 *1 Cb u0 {2,B} {3,S} 2 *2 [Cb,Cbf] u0 {1,B} @@ -215,7 +215,7 @@ entry( index = 14, label = "Cb-H_Cb-R!H", - group = + group = """ 1 *1 Cb u0 {2,B} {3,S} 2 *2 [Cb,Cbf] u0 {1,B} {4,[S,B]} {5,B} @@ -229,7 +229,7 @@ entry( index = 15, label = "Cb-H_Cb-indeneNde", - group = + group = """ 1 Cb u0 {2,B} {4,S} 2 *2 Cb u0 {1,B} {3,B} {5,S} @@ -245,7 +245,7 @@ entry( index = 16, label = "Cb-H_Cbf-Cb", - group = + group = """ 1 *1 Cb u0 {2,B} {3,S} 2 *2 Cbf u0 {1,B} {4,B} {5,B} @@ -259,7 +259,7 @@ entry( index = 17, label = "Cb-H-Ortho_Cb-C", - group = + group = """ 1 *1 Cb u0 {2,B} {3,S} 2 *2 Cb u0 {1,B} {4,S} {5,B} @@ -273,7 +273,7 @@ entry( index = 18, label = "Cb-H_Cb-H", - group = + group = """ 1 *1 Cb u0 {2,B} {3,S} 2 *2 Cb u0 {1,B} {4,S} @@ -286,7 +286,7 @@ entry( index = 19, label = "Cb-H-Meta_Cb-H", - group = + group = """ 1 *1 Cb u0 {2,B} {6,S} 2 *2 Cb u0 {1,B} {3,B} {5,S} @@ -301,7 +301,7 @@ entry( index = 20, label = "Cb-H-Para_Cb-H", - group = + group = """ 1 *1 Cb u0 {2,B} {7,S} 2 *2 Cb u0 {1,B} {4,B} {6,S} @@ -317,7 +317,7 @@ entry( index = 21, label = "Cb-H_Cb-H_o_ketene", - group = + group = """ 1 *1 Cb u0 {2,B} {3,B} {4,S} 2 *2 Cb u0 {1,B} {5,S} @@ -334,7 +334,7 @@ entry( index = 22, label = "Cd_R", - group = + group = """ 1 *1 C u0 {2,D} 2 *2 R!H u0 {1,D} @@ -345,7 +345,7 @@ entry( index = 23, label = "Cdd_Od", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 O2d u0 {1,D} @@ -357,7 +357,7 @@ entry( index = 24, label = "CO2", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 O2d u0 {1,D} @@ -369,7 +369,7 @@ entry( index = 25, label = "Ck_O", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 O2d u0 {1,D} @@ -381,7 +381,7 @@ entry( index = 26, label = "C=S_O", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 O2d u0 {1,D} @@ -393,7 +393,7 @@ entry( index = 27, label = "Cdd_Od-N3d", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 O2d u0 {1,D} @@ -405,7 +405,7 @@ entry( index = 28, label = "CO_O", - group = + group = """ 1 *1 CO u0 {2,D} 2 *2 O2d u0 {1,D} @@ -416,7 +416,7 @@ entry( index = 29, label = "CO-HH_O", - group = + group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O2d u0 {1,D} @@ -429,7 +429,7 @@ entry( index = 30, label = "CO-NdH_O", - group = + group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O2d u0 {1,D} @@ -442,7 +442,7 @@ entry( index = 31, label = "CO-CsH_O", - group = + group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O2d u0 {1,D} @@ -455,7 +455,7 @@ entry( index = 32, label = "CO-DeH_O", - group = + group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O2d u0 {1,D} @@ -468,7 +468,7 @@ entry( index = 33, label = "CO-CdH_O", - group = + group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O2d u0 {1,D} @@ -481,7 +481,7 @@ entry( index = 34, label = "CO-CtH_O", - group = + group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O2d u0 {1,D} @@ -494,7 +494,7 @@ entry( index = 35, label = "CO-NdNd_O", - group = + group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O2d u0 {1,D} @@ -507,7 +507,7 @@ entry( index = 36, label = "CO-CsCs_O", - group = + group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O2d u0 {1,D} @@ -520,7 +520,7 @@ entry( index = 37, label = "CO-DeNd_O", - group = + group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O2d u0 {1,D} @@ -533,7 +533,7 @@ entry( index = 38, label = "CO-CdCs_O", - group = + group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O2d u0 {1,D} @@ -546,7 +546,7 @@ entry( index = 39, label = "CO-CtCs_O", - group = + group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O2d u0 {1,D} @@ -559,7 +559,7 @@ entry( index = 40, label = "CO-DeDe_O", - group = + group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O2d u0 {1,D} @@ -572,7 +572,7 @@ entry( index = 41, label = "Cdd_Sd", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 S2d u0 p2 {1,D} @@ -584,7 +584,7 @@ entry( index = 42, label = "Cdd-Sd_Sd", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 S2d u0 p2 {1,D} @@ -596,7 +596,7 @@ entry( index = 43, label = "Cds_Cdd", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} @@ -609,7 +609,7 @@ entry( index = 44, label = "Cds_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -623,7 +623,7 @@ entry( index = 45, label = "Cds-HH_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -637,7 +637,7 @@ entry( index = 46, label = "Cds-CsH_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -651,7 +651,7 @@ entry( index = 47, label = "Cds-CsCs_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -665,7 +665,7 @@ entry( index = 48, label = "Cds-OneDeH_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -679,7 +679,7 @@ entry( index = 49, label = "Cds-CtH_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -693,7 +693,7 @@ entry( index = 50, label = "Cds-CbH_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -707,7 +707,7 @@ entry( index = 51, label = "Cds-COH_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -721,7 +721,7 @@ entry( index = 52, label = "Cds-CdH_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -736,7 +736,7 @@ entry( index = 53, label = "Cds-C=SH_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -750,7 +750,7 @@ entry( index = 54, label = "Cds-OneDeCs_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -764,7 +764,7 @@ entry( index = 55, label = "Cds-CtCs_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -778,7 +778,7 @@ entry( index = 56, label = "Cds-CbCs_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -792,7 +792,7 @@ entry( index = 57, label = "Cds-COCs_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -806,7 +806,7 @@ entry( index = 58, label = "Cds-CdCs_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -821,7 +821,7 @@ entry( index = 59, label = "Cds-C=SCs_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -835,7 +835,7 @@ entry( index = 60, label = "Cds-TwoDe_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -849,7 +849,7 @@ entry( index = 61, label = "Cds-CtCt_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -863,7 +863,7 @@ entry( index = 62, label = "Cds-CtCb_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -877,7 +877,7 @@ entry( index = 63, label = "Cds-CtCO_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -891,7 +891,7 @@ entry( index = 64, label = "Cds-CbCb_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -905,7 +905,7 @@ entry( index = 65, label = "Cds-CbCO_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -919,7 +919,7 @@ entry( index = 66, label = "Cds-COCO_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -933,7 +933,7 @@ entry( index = 67, label = "Cds-CdCt_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -948,7 +948,7 @@ entry( index = 68, label = "Cds-CdCb_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -963,7 +963,7 @@ entry( index = 69, label = "Cds-CdCO_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -978,7 +978,7 @@ entry( index = 70, label = "Cds-CtC=S_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -992,7 +992,7 @@ entry( index = 71, label = "Cds-CbC=S_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -1006,7 +1006,7 @@ entry( index = 72, label = "Cds-COC=S_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -1020,7 +1020,7 @@ entry( index = 73, label = "Cds-CdCd_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -1036,7 +1036,7 @@ entry( index = 74, label = "Cds-CdC=S_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -1051,7 +1051,7 @@ entry( index = 75, label = "Cds-C=SC=S_Ca", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -1065,7 +1065,7 @@ entry( index = 76, label = "Cds_Ck", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -1079,7 +1079,7 @@ entry( index = 77, label = "Cds-HH_Ck", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -1093,7 +1093,7 @@ entry( index = 78, label = "Cds-CsH_Ck", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -1107,7 +1107,7 @@ entry( index = 79, label = "Cds-CsCs_Ck", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -1121,7 +1121,7 @@ entry( index = 80, label = "Cds-OneDeH_Ck", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -1135,7 +1135,7 @@ entry( index = 81, label = "Cds-OneDeCs_Ck", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -1149,7 +1149,7 @@ entry( index = 82, label = "Cds-TwoDe_Ck", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} @@ -1163,7 +1163,7 @@ entry( index = 83, label = "Cdd_Cds", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cdd u0 {1,D} @@ -1176,7 +1176,7 @@ entry( index = 84, label = "Ca_Cds", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cdd u0 {1,D} {5,D} @@ -1190,7 +1190,7 @@ entry( index = 85, label = "Ca_Cds-HH", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cdd u0 {1,D} {5,D} @@ -1204,7 +1204,7 @@ entry( index = 86, label = "Ca-Cdd_Cds-HH", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cdd u0 {1,D} {5,D} @@ -1218,7 +1218,7 @@ entry( index = 87, label = "Ca_Cds-CsH", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cdd u0 {1,D} {5,D} @@ -1232,7 +1232,7 @@ entry( index = 88, label = "Ca_Cds-CsCs", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cdd u0 {1,D} {5,D} @@ -1246,7 +1246,7 @@ entry( index = 89, label = "Ca_Cds-OneDeH", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cdd u0 {1,D} {5,D} @@ -1260,7 +1260,7 @@ entry( index = 90, label = "Ca_Cds-CtH", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1274,7 +1274,7 @@ entry( index = 91, label = "Ca_Cds-CbH", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1288,7 +1288,7 @@ entry( index = 92, label = "Ca_Cds-COH", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1302,7 +1302,7 @@ entry( index = 93, label = "Ca_Cds-CdH", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1317,7 +1317,7 @@ entry( index = 94, label = "Ca_Cds-C=SH", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1331,7 +1331,7 @@ entry( index = 95, label = "Ca_Cds-OneDeCs", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cdd u0 {1,D} {5,D} @@ -1345,7 +1345,7 @@ entry( index = 96, label = "Ca_Cds-CtCs", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1359,7 +1359,7 @@ entry( index = 97, label = "Ca_Cds-CbCs", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1373,7 +1373,7 @@ entry( index = 98, label = "Ca_Cds-COCs", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1387,7 +1387,7 @@ entry( index = 99, label = "Ca_Cds-CdCs", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1402,7 +1402,7 @@ entry( index = 100, label = "Ca_Cds-C=SCs", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1416,7 +1416,7 @@ entry( index = 101, label = "Ca_Cds-TwoDe", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cdd u0 {1,D} {5,D} @@ -1430,7 +1430,7 @@ entry( index = 102, label = "Ca_Cds-CtCt", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1444,7 +1444,7 @@ entry( index = 103, label = "Ca_Cds-CtCb", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1458,7 +1458,7 @@ entry( index = 104, label = "Ca_Cds-CtCO", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1472,7 +1472,7 @@ entry( index = 105, label = "Ca_Cds-CbCb", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1486,7 +1486,7 @@ entry( index = 106, label = "Ca_Cds-CbCO", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1500,7 +1500,7 @@ entry( index = 107, label = "Ca_Cds-COCO", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1514,7 +1514,7 @@ entry( index = 108, label = "Ca_Cds-CdCt", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1529,7 +1529,7 @@ entry( index = 109, label = "Ca_Cds-CdCb", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1544,7 +1544,7 @@ entry( index = 110, label = "Ca_Cds-CdCO", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1559,7 +1559,7 @@ entry( index = 111, label = "Ca_Cds-CtC=S", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1573,7 +1573,7 @@ entry( index = 112, label = "Ca_Cds-CbC=S", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1587,7 +1587,7 @@ entry( index = 113, label = "Ca_Cds-COC=S", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1601,7 +1601,7 @@ entry( index = 114, label = "Ca_Cds-CdCd", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1617,7 +1617,7 @@ entry( index = 115, label = "Ca_Cds-CdCdCdCdCd_cycle", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1635,7 +1635,7 @@ entry( index = 116, label = "Ca_Cds-CdC=S", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1650,7 +1650,7 @@ entry( index = 117, label = "Ca_Cds-C=SC=S", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1664,7 +1664,7 @@ entry( index = 118, label = "Ck_Cds", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1678,7 +1678,7 @@ entry( index = 119, label = "Ck_Cds-HH", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1692,7 +1692,7 @@ entry( index = 120, label = "Ck_Cds-CsH", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1706,7 +1706,7 @@ entry( index = 121, label = "Ck_Cds-CsCs", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1720,7 +1720,7 @@ entry( index = 122, label = "Ck_Cds-OneDeH", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1734,7 +1734,7 @@ entry( index = 123, label = "Ck_Cds-CtH", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1748,7 +1748,7 @@ entry( index = 124, label = "Ck_Cds-CbH", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1762,7 +1762,7 @@ entry( index = 125, label = "Ck_Cds-COH", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1776,7 +1776,7 @@ entry( index = 126, label = "Ck_Cds-CdH", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1791,7 +1791,7 @@ entry( index = 127, label = "Ck_Cds-C=SH", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1805,7 +1805,7 @@ entry( index = 128, label = "Ck_Cds-OneDeCs", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1819,7 +1819,7 @@ entry( index = 129, label = "Ck_Cds-CtCs", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1833,7 +1833,7 @@ entry( index = 130, label = "Ck_Cds-CbCs", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1847,7 +1847,7 @@ entry( index = 131, label = "Ck_Cds-COCs", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1861,7 +1861,7 @@ entry( index = 132, label = "Ck_Cds-CdCs", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1876,7 +1876,7 @@ entry( index = 133, label = "Ck_Cds-C=SCs", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1890,7 +1890,7 @@ entry( index = 134, label = "Ck_Cds-TwoDe", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1904,7 +1904,7 @@ entry( index = 135, label = "Ck_Cds-CtCt", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1918,7 +1918,7 @@ entry( index = 136, label = "Ck_Cds-CtCb", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1932,7 +1932,7 @@ entry( index = 137, label = "Ck_Cds-CtCO", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1946,7 +1946,7 @@ entry( index = 138, label = "Ck_Cds-CbCb", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1960,7 +1960,7 @@ entry( index = 139, label = "Ck_Cds-CbCO", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1974,7 +1974,7 @@ entry( index = 140, label = "Ck_Cds-COCO", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -1988,7 +1988,7 @@ entry( index = 141, label = "Ck_Cds-CdCt", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -2003,7 +2003,7 @@ entry( index = 142, label = "Ck_Cds-CdCb", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -2018,7 +2018,7 @@ entry( index = 143, label = "Ck_Cds-CdCO", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -2033,7 +2033,7 @@ entry( index = 144, label = "Ck_Cds-CtC=S", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -2047,7 +2047,7 @@ entry( index = 145, label = "Ck_Cds-CbC=S", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -2061,7 +2061,7 @@ entry( index = 146, label = "Ck_Cds-COC=S", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -2075,7 +2075,7 @@ entry( index = 147, label = "Ck_Cds-CdCd", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -2091,7 +2091,7 @@ entry( index = 148, label = "Ck_Cds-CdC=S", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -2106,7 +2106,7 @@ entry( index = 149, label = "Ck_Cds-C=SC=S", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} @@ -2120,7 +2120,7 @@ entry( index = 150, label = "Cdd_Cdd", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cdd u0 {1,D} {4,D} @@ -2133,7 +2133,7 @@ entry( index = 151, label = "Ca_Ca", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cdd u0 {1,D} {4,D} @@ -2146,7 +2146,7 @@ entry( index = 152, label = "Ca-Cb_Ca-Cb_cyc6", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cdd u0 {1,D} {4,D} @@ -2161,7 +2161,7 @@ entry( index = 153, label = "Ck_Ck", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cdd u0 {1,D} {4,D} @@ -2174,7 +2174,7 @@ entry( index = 154, label = "Ca_Ck", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cdd u0 {1,D} {4,D} @@ -2187,7 +2187,7 @@ entry( index = 155, label = "Ck_Ca", - group = + group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cdd u0 {1,D} {4,D} @@ -2200,7 +2200,7 @@ entry( index = 156, label = "Cds_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2213,7 +2213,7 @@ entry( index = 157, label = "Cds-HH_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2226,7 +2226,7 @@ entry( index = 158, label = "Cds-CsH_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2239,7 +2239,7 @@ entry( index = 159, label = "Cds-CsCs_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2252,7 +2252,7 @@ entry( index = 160, label = "Cds-OsH_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2265,7 +2265,7 @@ entry( index = 161, label = "Cds-OsCs_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2278,7 +2278,7 @@ entry( index = 162, label = "Cds-SsH_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2291,7 +2291,7 @@ entry( index = 163, label = "Cds-SsCs_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2304,7 +2304,7 @@ entry( index = 164, label = "Cds-OneDeH_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2317,7 +2317,7 @@ entry( index = 165, label = "Cds-CtH_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2330,7 +2330,7 @@ entry( index = 166, label = "Cds-CbH_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2343,7 +2343,7 @@ entry( index = 167, label = "Cds-COH_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2356,7 +2356,7 @@ entry( index = 168, label = "Cds-CdH_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2370,7 +2370,7 @@ entry( index = 169, label = "Cds-C=SH_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2383,7 +2383,7 @@ entry( index = 170, label = "Cds-OneDeCs_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2396,7 +2396,7 @@ entry( index = 171, label = "Cds-CtCs_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2409,7 +2409,7 @@ entry( index = 172, label = "Cds-CbCs_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2422,7 +2422,7 @@ entry( index = 173, label = "Cds-COCs_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2435,7 +2435,7 @@ entry( index = 174, label = "Cds-CdCs_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2449,7 +2449,7 @@ entry( index = 175, label = "Cds-C=SCs_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2462,7 +2462,7 @@ entry( index = 176, label = "Cds-TwoDe_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2475,7 +2475,7 @@ entry( index = 177, label = "Cds-CtCt_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2488,7 +2488,7 @@ entry( index = 178, label = "Cds-CtCb_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2501,7 +2501,7 @@ entry( index = 179, label = "Cds-CtCO_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2514,7 +2514,7 @@ entry( index = 180, label = "Cds-CbCb_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2527,7 +2527,7 @@ entry( index = 181, label = "Cds-CbCO_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2540,7 +2540,7 @@ entry( index = 182, label = "Cds-COCO_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2553,7 +2553,7 @@ entry( index = 183, label = "Cds-CdCt_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2567,7 +2567,7 @@ entry( index = 184, label = "Cds-CdCb_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2581,7 +2581,7 @@ entry( index = 185, label = "Cds-CdCO_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2595,7 +2595,7 @@ entry( index = 186, label = "Cds-CtC=S_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2608,7 +2608,7 @@ entry( index = 187, label = "Cds-CbC=S_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2621,7 +2621,7 @@ entry( index = 188, label = "Cds-COC=S_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2634,7 +2634,7 @@ entry( index = 189, label = "Cds-CdCd_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2649,7 +2649,7 @@ entry( index = 190, label = "Cds-CdC=S_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2663,7 +2663,7 @@ entry( index = 191, label = "Cds-C=SC=S_Sd", - group = + group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} @@ -2676,7 +2676,7 @@ entry( index = 192, label = "Cds_Nd", - group = + group = """ 1 *1 Cd u0 {2,D} 2 *2 N u0 {1,D} @@ -2687,7 +2687,7 @@ entry( index = 193, label = "Cds_N3d", - group = + group = """ 1 *1 Cd u0 {2,D} 2 *2 N3d u0 {1,D} @@ -2698,7 +2698,7 @@ entry( index = 194, label = "Cds-HH_N3d", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 N3d u0 {1,D} @@ -2711,7 +2711,7 @@ entry( index = 195, label = "Cds-NonDeH_N3d", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 N3d u0 {1,D} @@ -2724,7 +2724,7 @@ entry( index = 196, label = "Cds-NonDe2_N3d", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 N3d u0 {1,D} @@ -2737,7 +2737,7 @@ entry( index = 197, label = "Cds_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2752,7 +2752,7 @@ entry( index = 198, label = "Cds-HH_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2767,7 +2767,7 @@ entry( index = 199, label = "Cds-HH_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2782,7 +2782,7 @@ entry( index = 200, label = "Cds-HH_Cds-CsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2797,7 +2797,7 @@ entry( index = 201, label = "Cds-HH_Cds-Cs\O2s/H", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -2813,7 +2813,7 @@ entry( index = 202, label = "Cds-HH_Cds-Cs\H3/H", - group = + group = """ 1 Cs u0 {2,S} {4,S} {5,S} {6,S} 2 *2 Cd u0 {1,S} {3,D} {7,S} @@ -2831,7 +2831,7 @@ entry( index = 203, label = "Cds-HH_Cds-CsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2846,7 +2846,7 @@ entry( index = 204, label = "Cds-HH_Cds-OsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2861,7 +2861,7 @@ entry( index = 205, label = "Cds-HH_Cds-OsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2876,7 +2876,7 @@ entry( index = 206, label = "Cds-HH_Cds-OsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2891,7 +2891,7 @@ entry( index = 207, label = "Cds-HH_Cds-SsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2906,7 +2906,7 @@ entry( index = 208, label = "Cds-HH_Cds-SsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2921,7 +2921,7 @@ entry( index = 209, label = "Cds-HH_Cds-SsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2936,7 +2936,7 @@ entry( index = 210, label = "Cds-HH_Cds-SsSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2951,7 +2951,7 @@ entry( index = 211, label = "Cds-HH_Cds-OneDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2966,7 +2966,7 @@ entry( index = 212, label = "Cds-HH_Cds-OneDeH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2981,7 +2981,7 @@ entry( index = 213, label = "Cds-HH_Cds-CtH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -2996,7 +2996,7 @@ entry( index = 214, label = "Cds-HH_Cds-CbH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3011,7 +3011,7 @@ entry( index = 215, label = "Cds-HH_Cds-COH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3026,7 +3026,7 @@ entry( index = 216, label = "Cds-HH_Cds-(Cd-Cd-Cb)H", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {5,S} 2 *1 Cd u0 {1,D} {6,S} {7,S} @@ -3043,7 +3043,7 @@ entry( index = 217, label = "Cds-HH_Cds-CdH", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -3059,7 +3059,7 @@ entry( index = 218, label = "Cds-HH_Cds-C=SH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3074,7 +3074,7 @@ entry( index = 219, label = "Cds-HH_Cds-OneDeCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3089,7 +3089,7 @@ entry( index = 220, label = "Cds-HH_Cds-CtCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3104,7 +3104,7 @@ entry( index = 221, label = "Cds-HH_Cds-CbCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3119,7 +3119,7 @@ entry( index = 222, label = "Cds-HH_Cds-COCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3134,7 +3134,7 @@ entry( index = 223, label = "Cds-HH_Cds-CdCs", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -3150,7 +3150,7 @@ entry( index = 224, label = "Cds-HH_Cds-C=SCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3165,7 +3165,7 @@ entry( index = 225, label = "Cds-HH_Cds-OneDeOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3180,7 +3180,7 @@ entry( index = 226, label = "Cds-HH_Cds-CtOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3195,7 +3195,7 @@ entry( index = 227, label = "Cds-HH_Cds-CbOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3210,7 +3210,7 @@ entry( index = 228, label = "Cds-HH_Cds-COOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3225,7 +3225,7 @@ entry( index = 229, label = "Cds-HH_Cds-CdOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3241,7 +3241,7 @@ entry( index = 230, label = "Cds-HH_Cds-C=SOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3256,7 +3256,7 @@ entry( index = 231, label = "Cds-HH_Cds-OneDeSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3271,7 +3271,7 @@ entry( index = 232, label = "Cds-HH_Cds-CtSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3286,7 +3286,7 @@ entry( index = 233, label = "Cds-HH_Cds-CbSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3301,7 +3301,7 @@ entry( index = 234, label = "Cds-HH_Cds-COSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3316,7 +3316,7 @@ entry( index = 235, label = "Cds-HH_Cds-CdSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3332,7 +3332,7 @@ entry( index = 236, label = "Cds-HH_Cds-C=SSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3347,7 +3347,7 @@ entry( index = 237, label = "Cds-HH_Cds-TwoDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3362,7 +3362,7 @@ entry( index = 238, label = "Cds-HH_Cds-CtCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3377,7 +3377,7 @@ entry( index = 239, label = "Cds-HH_Cds-CtCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3392,7 +3392,7 @@ entry( index = 240, label = "Cds-HH_Cds-CtCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3407,7 +3407,7 @@ entry( index = 241, label = "Cds-HH_Cds-CbCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3422,7 +3422,7 @@ entry( index = 242, label = "Cds-HH_Cds-CbCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3437,7 +3437,7 @@ entry( index = 243, label = "Cds-HH_Cds-COCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3452,7 +3452,7 @@ entry( index = 244, label = "Cds-HH_Cds-CdCt", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -3468,7 +3468,7 @@ entry( index = 245, label = "Cds-HH_Cds-CdCb", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -3484,7 +3484,7 @@ entry( index = 246, label = "Cds-HH_Cds-CdCbCbCdCdCd_cycle", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3501,7 +3501,7 @@ entry( index = 247, label = "Cds-HH_Cds-CdCO", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -3517,7 +3517,7 @@ entry( index = 248, label = "Cds-HH_Cds-CtC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3532,7 +3532,7 @@ entry( index = 249, label = "Cds-HH_Cds-CbC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3547,7 +3547,7 @@ entry( index = 250, label = "Cds-HH_Cds-COC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3562,7 +3562,7 @@ entry( index = 251, label = "Cds-HH_Cds-CdCd", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -3579,7 +3579,7 @@ entry( index = 252, label = "Cds-HH_Cds-CdCd_cyc", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3600,7 +3600,7 @@ entry( index = 253, label = "Cds-HH_Cds-CdC=S", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -3616,7 +3616,7 @@ entry( index = 254, label = "Cds-HH_Cds-C=SC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3631,7 +3631,7 @@ entry( index = 255, label = "Cds-CsH_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3646,7 +3646,7 @@ entry( index = 256, label = "Cds-CsH_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3661,7 +3661,7 @@ entry( index = 257, label = "Cds-Cs\O2s/H_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3677,7 +3677,7 @@ entry( index = 258, label = "Cds-CsH_Cds-CsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3692,7 +3692,7 @@ entry( index = 259, label = "Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3709,7 +3709,7 @@ entry( index = 260, label = "Cds-CsH_Cds-CsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3724,7 +3724,7 @@ entry( index = 261, label = "Cds-CsH_Cds-OsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3739,7 +3739,7 @@ entry( index = 262, label = "Cds-CsH_Cds-OsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3754,7 +3754,7 @@ entry( index = 263, label = "Cds-CsH_Cds-OsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3769,7 +3769,7 @@ entry( index = 264, label = "Cds-CsH_Cds-SsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3784,7 +3784,7 @@ entry( index = 265, label = "Cds-CsH_Cds-SsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3799,7 +3799,7 @@ entry( index = 266, label = "Cds-CsH_Cds-SsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3814,7 +3814,7 @@ entry( index = 267, label = "Cds-CsH_Cds-SsSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3829,7 +3829,7 @@ entry( index = 268, label = "Cds-CsH_Cds-OneDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3844,7 +3844,7 @@ entry( index = 269, label = "Cds-CsH_Cds-OneDeH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3859,7 +3859,7 @@ entry( index = 270, label = "Cds-CsH_Cds-CtH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3874,7 +3874,7 @@ entry( index = 271, label = "Cds-CsH_Cds-CbH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3889,7 +3889,7 @@ entry( index = 272, label = "Cds-CsH_Cds-COH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -3904,7 +3904,7 @@ entry( index = 273, label = "Cds-CsH_Cds-(Cd-Cd-Cd-Cd-Cd)H", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {7,S} 2 *1 Cd u0 {1,D} {8,S} {9,S} @@ -3923,7 +3923,7 @@ entry( index = 274, label = "Cds-CsH_Cds-(Cd-Cd-Cd)H", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {5,S} 2 *1 Cd u0 {1,D} {6,S} {7,S} @@ -3940,7 +3940,7 @@ entry( index = 275, label = "Cds-CsH_Cds-Cd(Cd)H", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -3956,7 +3956,7 @@ entry( index = 276, label = "Cds-CsH_Cds-CdH", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -3972,7 +3972,7 @@ entry( index = 277, label = "Cds-CsH_Cds-(CdsH-Cds)_cyc5", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {6,S} 2 *2 Cd u0 {1,D} {4,S} {7,S} @@ -3988,7 +3988,7 @@ entry( index = 278, label = "Cds-CsH_Cds-C=SH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4003,7 +4003,7 @@ entry( index = 279, label = "Cds-CsH_Cds-OneDeCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4018,7 +4018,7 @@ entry( index = 280, label = "Cds-CsH_Cds-CtCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4033,7 +4033,7 @@ entry( index = 281, label = "Cds-CsH_Cds-CbCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4048,7 +4048,7 @@ entry( index = 282, label = "Cds-CsH_Cds-COCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4063,7 +4063,7 @@ entry( index = 283, label = "Cds-CsH_Cds-CdCs", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -4079,7 +4079,7 @@ entry( index = 284, label = "Cds-CsH_Cds-C=SCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4094,7 +4094,7 @@ entry( index = 285, label = "Cds-CsH_Cds-OneDeOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4109,7 +4109,7 @@ entry( index = 286, label = "Cds-CsH_Cds-CtOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4124,7 +4124,7 @@ entry( index = 287, label = "Cds-CsH_Cds-CbOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4139,7 +4139,7 @@ entry( index = 288, label = "Cds-CsH_Cds-COOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4154,7 +4154,7 @@ entry( index = 289, label = "Cds-CsH_Cds-CdOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4170,7 +4170,7 @@ entry( index = 290, label = "Cds-CsH_Cds-C=SOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4185,7 +4185,7 @@ entry( index = 291, label = "Cds-CsH_Cds-OneDeSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4200,7 +4200,7 @@ entry( index = 292, label = "Cds-CsH_Cds-CtSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4215,7 +4215,7 @@ entry( index = 293, label = "Cds-CsH_Cds-CbSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4230,7 +4230,7 @@ entry( index = 294, label = "Cds-CsH_Cds-COSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4245,7 +4245,7 @@ entry( index = 295, label = "Cds-CsH_Cds-CdSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4261,7 +4261,7 @@ entry( index = 296, label = "Cds-CsH_Cds-C=SSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4276,7 +4276,7 @@ entry( index = 297, label = "Cds-CsH_Cds-TwoDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4291,7 +4291,7 @@ entry( index = 298, label = "Cds-CsH_Cds-CtCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4306,7 +4306,7 @@ entry( index = 299, label = "Cds-CsH_Cds-CtCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4321,7 +4321,7 @@ entry( index = 300, label = "Cds-CsH_Cds-CtCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4336,7 +4336,7 @@ entry( index = 301, label = "Cds-CsH_Cds-CbCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4351,7 +4351,7 @@ entry( index = 302, label = "Cds-CsH_Cds-CbCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4366,7 +4366,7 @@ entry( index = 303, label = "Cds-CsH_Cds-COCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4381,7 +4381,7 @@ entry( index = 304, label = "Cds-CsH_Cds-CdCt", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -4397,7 +4397,7 @@ entry( index = 305, label = "Cds-CsH_Cds-CdCb", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -4413,7 +4413,7 @@ entry( index = 306, label = "Cds-CsH_Cds-CdCO", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -4429,7 +4429,7 @@ entry( index = 307, label = "Cds-CsH_Cds-CtC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4444,7 +4444,7 @@ entry( index = 308, label = "Cds-CsH_Cds-CbC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4459,7 +4459,7 @@ entry( index = 309, label = "Cds-CsH_Cds-COC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4474,7 +4474,7 @@ entry( index = 310, label = "Cds-CsH_Cds-CdCd", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -4491,7 +4491,7 @@ entry( index = 311, label = "Cds-CsH_Cds-CdC=S", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -4507,7 +4507,7 @@ entry( index = 312, label = "Cds-CsH_Cds-C=SC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4522,7 +4522,7 @@ entry( index = 313, label = "Cds-CsCs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4537,7 +4537,7 @@ entry( index = 314, label = "Cds-CsCs_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4552,7 +4552,7 @@ entry( index = 315, label = "Cds-CsCs_Cds-CsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4567,7 +4567,7 @@ entry( index = 316, label = "Cds-CsCs_Cds-CsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4582,7 +4582,7 @@ entry( index = 317, label = "Cds-CsCs_Cds-OsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4597,7 +4597,7 @@ entry( index = 318, label = "Cds-CsCs_Cds-OsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4612,7 +4612,7 @@ entry( index = 319, label = "Cds-CsCs_Cds-OsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4627,7 +4627,7 @@ entry( index = 320, label = "Cds-CsCs_Cds-SsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4642,7 +4642,7 @@ entry( index = 321, label = "Cds-CsCs_Cds-SsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4657,7 +4657,7 @@ entry( index = 322, label = "Cds-CsCs_Cds-SsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4672,7 +4672,7 @@ entry( index = 323, label = "Cds-CsCs_Cds-SsSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4687,7 +4687,7 @@ entry( index = 324, label = "Cds-CsCs_Cds-OneDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4702,7 +4702,7 @@ entry( index = 325, label = "Cds-CsCs_Cds-OneDeH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4717,7 +4717,7 @@ entry( index = 326, label = "Cds-CsCs_Cds-CtH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4732,7 +4732,7 @@ entry( index = 327, label = "Cds-CsCs_Cds-CbH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4747,7 +4747,7 @@ entry( index = 328, label = "Cds-CsCs_Cds-COH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4762,7 +4762,7 @@ entry( index = 329, label = "Cds-CsCs_Cds-CdH", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -4778,7 +4778,7 @@ entry( index = 330, label = "Cds-CsCs_Cds-C=SH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4793,7 +4793,7 @@ entry( index = 331, label = "Cds-CsCs_Cds-OneDeCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4808,7 +4808,7 @@ entry( index = 332, label = "Cds-CsCs_Cds-CtCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4823,7 +4823,7 @@ entry( index = 333, label = "Cds-CsCs_Cds-CbCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4838,7 +4838,7 @@ entry( index = 334, label = "Cds-CsCs_Cds-COCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4853,7 +4853,7 @@ entry( index = 335, label = "Cds-CsCs_Cds-CdCs", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -4869,7 +4869,7 @@ entry( index = 336, label = "Cds-CsCs_Cds-C=SCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4884,7 +4884,7 @@ entry( index = 337, label = "Cds-CsCs_Cds-OneDeOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4899,7 +4899,7 @@ entry( index = 338, label = "Cds-CsCs_Cds-CtOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4914,7 +4914,7 @@ entry( index = 339, label = "Cds-CsCs_Cds-CbOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4929,7 +4929,7 @@ entry( index = 340, label = "Cds-CsCs_Cds-COOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4944,7 +4944,7 @@ entry( index = 341, label = "Cds-CsCs_Cds-CdOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4960,7 +4960,7 @@ entry( index = 342, label = "Cds-CsCs_Cds-C=SOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4975,7 +4975,7 @@ entry( index = 343, label = "Cds-CsCs_Cds-OneDeSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -4990,7 +4990,7 @@ entry( index = 344, label = "Cds-CsCs_Cds-CtSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5005,7 +5005,7 @@ entry( index = 345, label = "Cds-CsCs_Cds-CbSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5020,7 +5020,7 @@ entry( index = 346, label = "Cds-CsCs_Cds-COSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5035,7 +5035,7 @@ entry( index = 347, label = "Cds-CsCs_Cds-CdSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5051,7 +5051,7 @@ entry( index = 348, label = "Cds-CsCs_Cds-C=SSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5066,7 +5066,7 @@ entry( index = 349, label = "Cds-CsCs_Cds-TwoDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5081,7 +5081,7 @@ entry( index = 350, label = "Cds-CsCs_Cds-CtCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5096,7 +5096,7 @@ entry( index = 351, label = "Cds-CsCs_Cds-CtCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5111,7 +5111,7 @@ entry( index = 352, label = "Cds-CsCs_Cds-CtCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5126,7 +5126,7 @@ entry( index = 353, label = "Cds-CsCs_Cds-CbCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5141,7 +5141,7 @@ entry( index = 354, label = "Cds-CsCs_Cds-CbCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5156,7 +5156,7 @@ entry( index = 355, label = "Cds-CsCs_Cds-COCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5171,7 +5171,7 @@ entry( index = 356, label = "Cds-CsCs_Cds-CdCt", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -5187,7 +5187,7 @@ entry( index = 357, label = "Cds-CsCs_Cds-CdCb", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -5203,7 +5203,7 @@ entry( index = 358, label = "Cds-CsCs_Cds-CdCO", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -5219,7 +5219,7 @@ entry( index = 359, label = "Cds-CsCs_Cds-CtC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5234,7 +5234,7 @@ entry( index = 360, label = "Cds-CsCs_Cds-CbC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5249,7 +5249,7 @@ entry( index = 361, label = "Cds-CsCs_Cds-COC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5264,7 +5264,7 @@ entry( index = 362, label = "Cds-CsCs_Cds-(Cd-Cd-Cd)Cd", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {5,S} 2 *1 Cd u0 {1,D} {6,S} {7,S} @@ -5281,7 +5281,7 @@ entry( index = 363, label = "Cds-CsCs_Cds-CdCd", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -5298,7 +5298,7 @@ entry( index = 364, label = "Cds-CsCs_Cds-CdC=S", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -5314,7 +5314,7 @@ entry( index = 365, label = "Cds-CsCs_Cds-C=SC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5329,7 +5329,7 @@ entry( index = 366, label = "Cds-SsH_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5344,7 +5344,7 @@ entry( index = 367, label = "Cds-SsCs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5359,7 +5359,7 @@ entry( index = 368, label = "Cds-SsSs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5374,7 +5374,7 @@ entry( index = 369, label = "Cds-N3sH_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5389,7 +5389,7 @@ entry( index = 370, label = "Cds-OsH_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5404,7 +5404,7 @@ entry( index = 371, label = "Cds-OsH_Cds-CsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5419,7 +5419,7 @@ entry( index = 372, label = "Cds-OsCs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5434,7 +5434,7 @@ entry( index = 373, label = "Cds-OsOs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5449,7 +5449,7 @@ entry( index = 374, label = "Cds-OsSs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5464,7 +5464,7 @@ entry( index = 375, label = "Cds-OneDe_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5479,7 +5479,7 @@ entry( index = 376, label = "Cds-OneDeH_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5494,7 +5494,7 @@ entry( index = 377, label = "Cds-CtH_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5509,7 +5509,7 @@ entry( index = 378, label = "Cds-CtH_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5524,7 +5524,7 @@ entry( index = 379, label = "Cds-CtH_Cds-CsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5539,7 +5539,7 @@ entry( index = 380, label = "Cds-CtH_Cds-CsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5554,7 +5554,7 @@ entry( index = 381, label = "Cds-CtH_Cds-OsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5569,7 +5569,7 @@ entry( index = 382, label = "Cds-CtH_Cds-OsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5584,7 +5584,7 @@ entry( index = 383, label = "Cds-CtH_Cds-OsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5599,7 +5599,7 @@ entry( index = 384, label = "Cds-CtH_Cds-SsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5614,7 +5614,7 @@ entry( index = 385, label = "Cds-CtH_Cds-SsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5629,7 +5629,7 @@ entry( index = 386, label = "Cds-CtH_Cds-SsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5644,7 +5644,7 @@ entry( index = 387, label = "Cds-CtH_Cds-SsSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5659,7 +5659,7 @@ entry( index = 388, label = "Cds-CtH_Cds-OneDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5674,7 +5674,7 @@ entry( index = 389, label = "Cds-CtH_Cds-OneDeH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5689,7 +5689,7 @@ entry( index = 390, label = "Cds-CtH_Cds-CtH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5704,7 +5704,7 @@ entry( index = 391, label = "Cds-CtH_Cds-CbH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5719,7 +5719,7 @@ entry( index = 392, label = "Cds-CtH_Cds-COH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5734,7 +5734,7 @@ entry( index = 393, label = "Cds-CtH_Cds-CdH", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -5750,7 +5750,7 @@ entry( index = 394, label = "Cds-CtH_Cds-C=SH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5765,7 +5765,7 @@ entry( index = 395, label = "Cds-CtH_Cds-OneDeCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5780,7 +5780,7 @@ entry( index = 396, label = "Cds-CtH_Cds-CtCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5795,7 +5795,7 @@ entry( index = 397, label = "Cds-CtH_Cds-CbCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5810,7 +5810,7 @@ entry( index = 398, label = "Cds-CtH_Cds-COCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5825,7 +5825,7 @@ entry( index = 399, label = "Cds-CtH_Cds-CdCs", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -5841,7 +5841,7 @@ entry( index = 400, label = "Cds-CtH_Cds-C=SCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5856,7 +5856,7 @@ entry( index = 401, label = "Cds-CtH_Cds-OneDeOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5871,7 +5871,7 @@ entry( index = 402, label = "Cds-CtH_Cds-CtOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5886,7 +5886,7 @@ entry( index = 403, label = "Cds-CtH_Cds-CbOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5901,7 +5901,7 @@ entry( index = 404, label = "Cds-CtH_Cds-COOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5916,7 +5916,7 @@ entry( index = 405, label = "Cds-CtH_Cds-CdOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5932,7 +5932,7 @@ entry( index = 406, label = "Cds-CtH_Cds-C=SOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5947,7 +5947,7 @@ entry( index = 407, label = "Cds-CtH_Cds-OneDeSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5962,7 +5962,7 @@ entry( index = 408, label = "Cds-CtH_Cds-CtSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5977,7 +5977,7 @@ entry( index = 409, label = "Cds-CtH_Cds-CbSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -5992,7 +5992,7 @@ entry( index = 410, label = "Cds-CtH_Cds-COSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6007,7 +6007,7 @@ entry( index = 411, label = "Cds-CtH_Cds-CdSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6023,7 +6023,7 @@ entry( index = 412, label = "Cds-CtH_Cds-C=SSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6038,7 +6038,7 @@ entry( index = 413, label = "Cds-CtH_Cds-TwoDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6053,7 +6053,7 @@ entry( index = 414, label = "Cds-CtH_Cds-CtCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6068,7 +6068,7 @@ entry( index = 415, label = "Cds-CtH_Cds-CtCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6083,7 +6083,7 @@ entry( index = 416, label = "Cds-CtH_Cds-CtCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6098,7 +6098,7 @@ entry( index = 417, label = "Cds-CtH_Cds-CbCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6113,7 +6113,7 @@ entry( index = 418, label = "Cds-CtH_Cds-CbCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6128,7 +6128,7 @@ entry( index = 419, label = "Cds-CtH_Cds-COCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6143,7 +6143,7 @@ entry( index = 420, label = "Cds-CtH_Cds-CdCt", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -6159,7 +6159,7 @@ entry( index = 421, label = "Cds-CtH_Cds-CdCb", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -6175,7 +6175,7 @@ entry( index = 422, label = "Cds-CtH_Cds-CdCO", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -6191,7 +6191,7 @@ entry( index = 423, label = "Cds-CtH_Cds-CtC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6206,7 +6206,7 @@ entry( index = 424, label = "Cds-CtH_Cds-CbC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6221,7 +6221,7 @@ entry( index = 425, label = "Cds-CtH_Cds-COC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6236,7 +6236,7 @@ entry( index = 426, label = "Cds-CtH_Cds-CdCd", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -6253,7 +6253,7 @@ entry( index = 427, label = "Cds-CtH_Cds-CdC=S", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -6269,7 +6269,7 @@ entry( index = 428, label = "Cds-CtH_Cds-C=SC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6284,7 +6284,7 @@ entry( index = 429, label = "Cds-CbH_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6299,7 +6299,7 @@ entry( index = 430, label = "Cds-CbH_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6314,7 +6314,7 @@ entry( index = 431, label = "Cds-CbH_Cds-CsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6329,7 +6329,7 @@ entry( index = 432, label = "Cds-CbH_Cds-CsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6344,7 +6344,7 @@ entry( index = 433, label = "Cds-CbH_Cds-OsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6359,7 +6359,7 @@ entry( index = 434, label = "Cds-CbH_Cds-OsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6374,7 +6374,7 @@ entry( index = 435, label = "Cds-CbH_Cds-OsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6389,7 +6389,7 @@ entry( index = 436, label = "Cds-CbH_Cds-SsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6404,7 +6404,7 @@ entry( index = 437, label = "Cds-CbH_Cds-SsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6419,7 +6419,7 @@ entry( index = 438, label = "Cds-CbH_Cds-SsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6434,7 +6434,7 @@ entry( index = 439, label = "Cds-CbH_Cds-SsSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6449,7 +6449,7 @@ entry( index = 440, label = "Cds-CbH_Cds-OneDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6464,7 +6464,7 @@ entry( index = 441, label = "Cds-CbH_Cds-OneDeH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6479,7 +6479,7 @@ entry( index = 442, label = "Cds-CbH_Cds-CtH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6494,7 +6494,7 @@ entry( index = 443, label = "Cds-CbH_Cds-CbH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6509,7 +6509,7 @@ entry( index = 444, label = "Cds-CbH_Cds-COH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6524,7 +6524,7 @@ entry( index = 445, label = "Cds-CbH_Cds-CdH", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -6540,7 +6540,7 @@ entry( index = 446, label = "Cds-CbH_Cds-Cd(CdCb)H", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {5,S} 2 *1 Cd u0 {1,D} {6,S} {7,S} @@ -6557,7 +6557,7 @@ entry( index = 447, label = "Cds-CbH_Cds-C=SH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6572,7 +6572,7 @@ entry( index = 448, label = "Cds-CbH_Cds-OneDeCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6587,7 +6587,7 @@ entry( index = 449, label = "Cds-CbH_Cds-CtCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6602,7 +6602,7 @@ entry( index = 450, label = "Cds-CbH_Cds-CbCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6617,7 +6617,7 @@ entry( index = 451, label = "Cds-CbH_Cds-COCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6632,7 +6632,7 @@ entry( index = 452, label = "Cds-CbH_Cds-CdCs", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -6648,7 +6648,7 @@ entry( index = 453, label = "Cds-CbH_Cds-C=SCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6663,7 +6663,7 @@ entry( index = 454, label = "Cds-CbH_Cds-OneDeOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6678,7 +6678,7 @@ entry( index = 455, label = "Cds-CbH_Cds-CtOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6693,7 +6693,7 @@ entry( index = 456, label = "Cds-CbH_Cds-CbOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6708,7 +6708,7 @@ entry( index = 457, label = "Cds-CbH_Cds-COOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6723,7 +6723,7 @@ entry( index = 458, label = "Cds-CbH_Cds-CdOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6739,7 +6739,7 @@ entry( index = 459, label = "Cds-CbH_Cds-C=SOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6754,7 +6754,7 @@ entry( index = 460, label = "Cds-CbH_Cds-OneDeSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6769,7 +6769,7 @@ entry( index = 461, label = "Cds-CbH_Cds-CtSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6784,7 +6784,7 @@ entry( index = 462, label = "Cds-CbH_Cds-CbSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6799,7 +6799,7 @@ entry( index = 463, label = "Cds-CbH_Cds-COSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6814,7 +6814,7 @@ entry( index = 464, label = "Cds-CbH_Cds-CdSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6830,7 +6830,7 @@ entry( index = 465, label = "Cds-CbH_Cds-C=SSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6845,7 +6845,7 @@ entry( index = 466, label = "Cds-CbH_Cds-TwoDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6860,7 +6860,7 @@ entry( index = 467, label = "Cds-CbH_Cds-CtCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6875,7 +6875,7 @@ entry( index = 468, label = "Cds-CbH_Cds-CtCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6890,7 +6890,7 @@ entry( index = 469, label = "Cds-CbH_Cds-CtCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6905,7 +6905,7 @@ entry( index = 470, label = "Cds-CbH_Cds-CbCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6920,7 +6920,7 @@ entry( index = 471, label = "Cds-CbH_Cds-CbCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6935,7 +6935,7 @@ entry( index = 472, label = "Cds-CbH_Cds-COCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -6950,7 +6950,7 @@ entry( index = 473, label = "Cds-CbH_Cds-CdCt", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -6966,7 +6966,7 @@ entry( index = 474, label = "Cds-CbH_Cds-CdCb", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -6982,7 +6982,7 @@ entry( index = 475, label = "Cds-CbH_Cds-CdCO", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -6998,7 +6998,7 @@ entry( index = 476, label = "Cds-CbH_Cds-CtC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7013,7 +7013,7 @@ entry( index = 477, label = "Cds-CbH_Cds-CbC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7028,7 +7028,7 @@ entry( index = 478, label = "Cds-CbH_Cds-COC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7043,7 +7043,7 @@ entry( index = 479, label = "Cds-CbH_Cds-CdCd", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -7060,7 +7060,7 @@ entry( index = 480, label = "Cds-CbH_Cds-CdC=S", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -7076,7 +7076,7 @@ entry( index = 481, label = "Cds-CbH_Cds-C=SC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7091,7 +7091,7 @@ entry( index = 482, label = "Cds-COH_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7106,7 +7106,7 @@ entry( index = 483, label = "Cds-CdH_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7122,7 +7122,7 @@ entry( index = 484, label = "Cds-CdH_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7138,7 +7138,7 @@ entry( index = 485, label = "Cds-CdH_Cds-CsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7154,7 +7154,7 @@ entry( index = 486, label = "Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {7,S} 2 *2 Cd u0 {1,D} {4,S} {8,S} @@ -7171,7 +7171,7 @@ entry( index = 487, label = "Cds-CdH_Cds-(CsH-Cds)_cyc5", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {6,S} 2 *2 Cd u0 {1,D} {4,S} {7,S} @@ -7187,7 +7187,7 @@ entry( index = 488, label = "Cds-CdH_Cds-CsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7203,7 +7203,7 @@ entry( index = 489, label = "Cds-CdH_Cds-OsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7219,7 +7219,7 @@ entry( index = 490, label = "Cds-CdH_Cds-OsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7235,7 +7235,7 @@ entry( index = 491, label = "Cds-CdH_Cds-OsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7251,7 +7251,7 @@ entry( index = 492, label = "Cds-CdH_Cds-SsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7267,7 +7267,7 @@ entry( index = 493, label = "Cds-CdH_Cds-SsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7283,7 +7283,7 @@ entry( index = 494, label = "Cds-CdH_Cds-SsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7299,7 +7299,7 @@ entry( index = 495, label = "Cds-CdH_Cds-SsSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7315,7 +7315,7 @@ entry( index = 496, label = "Cds-CdH_Cds-OneDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7331,7 +7331,7 @@ entry( index = 497, label = "Cds-CdH_Cds-OneDeH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7347,7 +7347,7 @@ entry( index = 498, label = "Cds-CdH_Cds-CtH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7363,7 +7363,7 @@ entry( index = 499, label = "Cds-CdH_Cds-CbH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7379,7 +7379,7 @@ entry( index = 500, label = "Cds(CdCb)-CdH_Cds-CbH_cycle", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {7,S} 2 *2 Cd u0 {1,D} {4,S} {8,S} @@ -7396,7 +7396,7 @@ entry( index = 501, label = "Cds-CdH_Cds-Cb(Cb)H_cycle", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {6,S} 2 *2 Cd u0 {1,D} {4,S} {7,S} @@ -7413,7 +7413,7 @@ entry( index = 502, label = "Cds-CdH_Cds-COH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7429,7 +7429,7 @@ entry( index = 503, label = "Cds-CdH_Cds-CdH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -7446,7 +7446,7 @@ entry( index = 504, label = "Cds-CdH_Cds-CdH_cyc5_1", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {6,S} 2 *1 Cd u0 {1,D} {4,S} {7,S} @@ -7463,7 +7463,7 @@ entry( index = 505, label = "Cds-CdH_Cds-CdH_cyc5_2", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {6,S} 2 *2 Cd u0 {1,D} {4,S} {7,S} @@ -7480,7 +7480,7 @@ entry( index = 506, label = "Cds-CdH_Cds-C=SH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7496,7 +7496,7 @@ entry( index = 507, label = "Cds-CdH_Cds-OneDeCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7512,7 +7512,7 @@ entry( index = 508, label = "Cds-CdH_Cds-CtCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7528,7 +7528,7 @@ entry( index = 509, label = "Cds-CdH_Cds-CbCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7544,7 +7544,7 @@ entry( index = 510, label = "Cds-CdH_Cds-COCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7560,7 +7560,7 @@ entry( index = 511, label = "Cds-CdH_Cds-CdCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -7577,7 +7577,7 @@ entry( index = 512, label = "Cds-CdH_Cds-C=SCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7593,7 +7593,7 @@ entry( index = 513, label = "Cds-CdH_Cds-OneDeOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7609,7 +7609,7 @@ entry( index = 514, label = "Cds-CdH_Cds-CtOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7625,7 +7625,7 @@ entry( index = 515, label = "Cds-CdH_Cds-CbOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7641,7 +7641,7 @@ entry( index = 516, label = "Cds-CdH_Cds-COOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7657,7 +7657,7 @@ entry( index = 517, label = "Cds-CdH_Cds-CdOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7674,7 +7674,7 @@ entry( index = 518, label = "Cds-CdH_Cds-C=SOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7690,7 +7690,7 @@ entry( index = 519, label = "Cds-CdH_Cds-OneDeSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7706,7 +7706,7 @@ entry( index = 520, label = "Cds-CdH_Cds-CtSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7722,7 +7722,7 @@ entry( index = 521, label = "Cds-CdH_Cds-CbSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7738,7 +7738,7 @@ entry( index = 522, label = "Cds-CdH_Cds-COSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7754,7 +7754,7 @@ entry( index = 523, label = "Cds-CdH_Cds-CdSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7771,7 +7771,7 @@ entry( index = 524, label = "Cds-CdH_Cds-C=SSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7787,7 +7787,7 @@ entry( index = 525, label = "Cds-CdH_Cds-TwoDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7803,7 +7803,7 @@ entry( index = 526, label = "Cds-CdH_Cds-CtCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7819,7 +7819,7 @@ entry( index = 527, label = "Cds-CdH_Cds-CtCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7835,7 +7835,7 @@ entry( index = 528, label = "Cds-CdH_Cds-CtCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7851,7 +7851,7 @@ entry( index = 529, label = "Cds-CdH_Cds-CbCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7867,7 +7867,7 @@ entry( index = 530, label = "Cds-CdH_Cds-CbCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7883,7 +7883,7 @@ entry( index = 531, label = "Cds-CdH_Cds-COCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7899,7 +7899,7 @@ entry( index = 532, label = "Cds-CdH_Cds-CdCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -7916,7 +7916,7 @@ entry( index = 533, label = "Cds-CdH_Cds-CdCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -7933,7 +7933,7 @@ entry( index = 534, label = "Cds-CdH_Cds-CdCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -7950,7 +7950,7 @@ entry( index = 535, label = "Cds-CdH_Cds-CtC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7966,7 +7966,7 @@ entry( index = 536, label = "Cds-CdH_Cds-CbC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7982,7 +7982,7 @@ entry( index = 537, label = "Cds-CdH_Cds-COC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -7998,7 +7998,7 @@ entry( index = 538, label = "Cds-CdH_Cds-CdCd", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -8016,7 +8016,7 @@ entry( index = 539, label = "Cds-CdH_Cds-CdCd_cyc6", - group = + group = """ 1 *2 Cd u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,S} {10,D} @@ -8036,7 +8036,7 @@ entry( index = 540, label = "Cds-CdH_Cds-CdCd_cyc6_cyc5", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8056,7 +8056,7 @@ entry( index = 541, label = "Cds-CdH_Cds-CdC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -8073,7 +8073,7 @@ entry( index = 542, label = "Cds-CdH_Cds-C=SC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8089,7 +8089,7 @@ entry( index = 543, label = "Cds-C=SH_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8104,7 +8104,7 @@ entry( index = 544, label = "Cds-OneDeCs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8119,7 +8119,7 @@ entry( index = 545, label = "Cds-CtCs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8134,7 +8134,7 @@ entry( index = 546, label = "Cds-CtCs_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8149,7 +8149,7 @@ entry( index = 547, label = "Cds-CtCs_Cds-CsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8164,7 +8164,7 @@ entry( index = 548, label = "Cds-CtCs_Cds-CsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8179,7 +8179,7 @@ entry( index = 549, label = "Cds-CtCs_Cds-OsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8194,7 +8194,7 @@ entry( index = 550, label = "Cds-CtCs_Cds-OsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8209,7 +8209,7 @@ entry( index = 551, label = "Cds-CtCs_Cds-OsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8224,7 +8224,7 @@ entry( index = 552, label = "Cds-CtCs_Cds-SsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8239,7 +8239,7 @@ entry( index = 553, label = "Cds-CtCs_Cds-SsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8254,7 +8254,7 @@ entry( index = 554, label = "Cds-CtCs_Cds-SsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8269,7 +8269,7 @@ entry( index = 555, label = "Cds-CtCs_Cds-SsSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8284,7 +8284,7 @@ entry( index = 556, label = "Cds-CtCs_Cds-OneDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8299,7 +8299,7 @@ entry( index = 557, label = "Cds-CtCs_Cds-OneDeH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8314,7 +8314,7 @@ entry( index = 558, label = "Cds-CtCs_Cds-CtH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8329,7 +8329,7 @@ entry( index = 559, label = "Cds-CtCs_Cds-CbH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8344,7 +8344,7 @@ entry( index = 560, label = "Cds-CtCs_Cds-COH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8359,7 +8359,7 @@ entry( index = 561, label = "Cds-CtCs_Cds-CdH", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -8375,7 +8375,7 @@ entry( index = 562, label = "Cds-CtCs_Cds-C=SH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8390,7 +8390,7 @@ entry( index = 563, label = "Cds-CtCs_Cds-OneDeCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8405,7 +8405,7 @@ entry( index = 564, label = "Cds-CtCs_Cds-CtCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8420,7 +8420,7 @@ entry( index = 565, label = "Cds-CtCs_Cds-CbCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8435,7 +8435,7 @@ entry( index = 566, label = "Cds-CtCs_Cds-COCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8450,7 +8450,7 @@ entry( index = 567, label = "Cds-CtCs_Cds-CdCs", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -8466,7 +8466,7 @@ entry( index = 568, label = "Cds-CtCs_Cds-C=SCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8481,7 +8481,7 @@ entry( index = 569, label = "Cds-CtCs_Cds-OneDeOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8496,7 +8496,7 @@ entry( index = 570, label = "Cds-CtCs_Cds-CtOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8511,7 +8511,7 @@ entry( index = 571, label = "Cds-CtCs_Cds-CbOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8526,7 +8526,7 @@ entry( index = 572, label = "Cds-CtCs_Cds-COOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8541,7 +8541,7 @@ entry( index = 573, label = "Cds-CtCs_Cds-CdOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8557,7 +8557,7 @@ entry( index = 574, label = "Cds-CtCs_Cds-C=SOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8572,7 +8572,7 @@ entry( index = 575, label = "Cds-CtCs_Cds-OneDeSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8587,7 +8587,7 @@ entry( index = 576, label = "Cds-CtCs_Cds-CtSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8602,7 +8602,7 @@ entry( index = 577, label = "Cds-CtCs_Cds-CbSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8617,7 +8617,7 @@ entry( index = 578, label = "Cds-CtCs_Cds-COSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8632,7 +8632,7 @@ entry( index = 579, label = "Cds-CtCs_Cds-CdSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8648,7 +8648,7 @@ entry( index = 580, label = "Cds-CtCs_Cds-C=SSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8663,7 +8663,7 @@ entry( index = 581, label = "Cds-CtCs_Cds-TwoDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8678,7 +8678,7 @@ entry( index = 582, label = "Cds-CtCs_Cds-CtCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8693,7 +8693,7 @@ entry( index = 583, label = "Cds-CtCs_Cds-CtCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8708,7 +8708,7 @@ entry( index = 584, label = "Cds-CtCs_Cds-CtCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8723,7 +8723,7 @@ entry( index = 585, label = "Cds-CtCs_Cds-CbCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8738,7 +8738,7 @@ entry( index = 586, label = "Cds-CtCs_Cds-CbCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8753,7 +8753,7 @@ entry( index = 587, label = "Cds-CtCs_Cds-COCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8768,7 +8768,7 @@ entry( index = 588, label = "Cds-CtCs_Cds-CdCt", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -8784,7 +8784,7 @@ entry( index = 589, label = "Cds-CtCs_Cds-CdCb", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -8800,7 +8800,7 @@ entry( index = 590, label = "Cds-CtCs_Cds-CdCO", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -8816,7 +8816,7 @@ entry( index = 591, label = "Cds-CtCs_Cds-CtC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8831,7 +8831,7 @@ entry( index = 592, label = "Cds-CtCs_Cds-CbC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8846,7 +8846,7 @@ entry( index = 593, label = "Cds-CtCs_Cds-COC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8861,7 +8861,7 @@ entry( index = 594, label = "Cds-CtCs_Cds-CdCd", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -8878,7 +8878,7 @@ entry( index = 595, label = "Cds-CtCs_Cds-CdC=S", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -8894,7 +8894,7 @@ entry( index = 596, label = "Cds-CtCs_Cds-C=SC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8909,7 +8909,7 @@ entry( index = 597, label = "Cds-CbCs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8924,7 +8924,7 @@ entry( index = 598, label = "Cds-CbCs_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8939,7 +8939,7 @@ entry( index = 599, label = "Cds-CbCs_Cds-CsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8954,7 +8954,7 @@ entry( index = 600, label = "Cds-CbCs_Cds-CsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8969,7 +8969,7 @@ entry( index = 601, label = "Cds-CbCs_Cds-OsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8984,7 +8984,7 @@ entry( index = 602, label = "Cds-CbCs_Cds-OsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -8999,7 +8999,7 @@ entry( index = 603, label = "Cds-CbCs_Cds-OsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9014,7 +9014,7 @@ entry( index = 604, label = "Cds-CbCs_Cds-SsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9029,7 +9029,7 @@ entry( index = 605, label = "Cds-CbCs_Cds-SsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9044,7 +9044,7 @@ entry( index = 606, label = "Cds-CbCs_Cds-SsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9059,7 +9059,7 @@ entry( index = 607, label = "Cds-CbCs_Cds-SsSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9074,7 +9074,7 @@ entry( index = 608, label = "Cds-CbCs_Cds-OneDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9089,7 +9089,7 @@ entry( index = 609, label = "Cds-CbCs_Cds-OneDeH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9104,7 +9104,7 @@ entry( index = 610, label = "Cds-CbCs_Cds-CtH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9119,7 +9119,7 @@ entry( index = 611, label = "Cds-CbCs_Cds-CbH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9134,7 +9134,7 @@ entry( index = 612, label = "Cds-CbCs_Cds-COH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9149,7 +9149,7 @@ entry( index = 613, label = "Cds-CbCs_Cds-CdH", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -9165,7 +9165,7 @@ entry( index = 614, label = "Cds-CbCs_Cds-C=SH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9180,7 +9180,7 @@ entry( index = 615, label = "Cds-CbCs_Cds-OneDeCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9195,7 +9195,7 @@ entry( index = 616, label = "Cds-CbCs_Cds-CtCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9210,7 +9210,7 @@ entry( index = 617, label = "Cds-CbCs_Cds-CbCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9225,7 +9225,7 @@ entry( index = 618, label = "Cds-CbCs_Cds-COCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9240,7 +9240,7 @@ entry( index = 619, label = "Cds-CbCs_Cds-CdCs", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -9256,7 +9256,7 @@ entry( index = 620, label = "Cds-CbCs_Cds-C=SCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9271,7 +9271,7 @@ entry( index = 621, label = "Cds-CbCs_Cds-OneDeOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9286,7 +9286,7 @@ entry( index = 622, label = "Cds-CbCs_Cds-CtOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9301,7 +9301,7 @@ entry( index = 623, label = "Cds-CbCs_Cds-CbOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9316,7 +9316,7 @@ entry( index = 624, label = "Cds-CbCs_Cds-COOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9331,7 +9331,7 @@ entry( index = 625, label = "Cds-CbCs_Cds-CdOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9347,7 +9347,7 @@ entry( index = 626, label = "Cds-CbCs_Cds-C=SOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9362,7 +9362,7 @@ entry( index = 627, label = "Cds-CbCs_Cds-OneDeSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9377,7 +9377,7 @@ entry( index = 628, label = "Cds-CbCs_Cds-CtSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9392,7 +9392,7 @@ entry( index = 629, label = "Cds-CbCs_Cds-CbSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9407,7 +9407,7 @@ entry( index = 630, label = "Cds-CbCs_Cds-COSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9422,7 +9422,7 @@ entry( index = 631, label = "Cds-CbCs_Cds-CdSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9438,7 +9438,7 @@ entry( index = 632, label = "Cds-CbCs_Cds-C=SSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9453,7 +9453,7 @@ entry( index = 633, label = "Cds-CbCs_Cds-TwoDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9468,7 +9468,7 @@ entry( index = 634, label = "Cds-CbCs_Cds-CtCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9483,7 +9483,7 @@ entry( index = 635, label = "Cds-CbCs_Cds-CtCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9498,7 +9498,7 @@ entry( index = 636, label = "Cds-CbCs_Cds-CtCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9513,7 +9513,7 @@ entry( index = 637, label = "Cds-CbCs_Cds-CbCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9528,7 +9528,7 @@ entry( index = 638, label = "Cds-CbCs_Cds-CbCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9543,7 +9543,7 @@ entry( index = 639, label = "Cds-CbCs_Cds-COCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9558,7 +9558,7 @@ entry( index = 640, label = "Cds-CbCs_Cds-CdCt", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -9574,7 +9574,7 @@ entry( index = 641, label = "Cds-CbCs_Cds-CdCb", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -9590,7 +9590,7 @@ entry( index = 642, label = "Cds-CbCs_Cds-CdCO", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -9606,7 +9606,7 @@ entry( index = 643, label = "Cds-CbCs_Cds-CtC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9621,7 +9621,7 @@ entry( index = 644, label = "Cds-CbCs_Cds-CbC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9636,7 +9636,7 @@ entry( index = 645, label = "Cds-CbCs_Cds-COC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9651,7 +9651,7 @@ entry( index = 646, label = "Cds-CbCs_Cds-CdCd", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -9668,7 +9668,7 @@ entry( index = 647, label = "Cds-CbCs_Cds-CdC=S", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -9684,7 +9684,7 @@ entry( index = 648, label = "Cds-CbCs_Cds-C=SC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9699,7 +9699,7 @@ entry( index = 649, label = "Cds-COCs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9714,7 +9714,7 @@ entry( index = 650, label = "Cds-CdCs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9730,7 +9730,7 @@ entry( index = 651, label = "Cds-CdCs_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9746,7 +9746,7 @@ entry( index = 652, label = "Cds-CdCs_Cds-CsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9762,7 +9762,7 @@ entry( index = 653, label = "Cds-CdCs_Cds-CsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9778,7 +9778,7 @@ entry( index = 654, label = "Cds-CdCs_Cds-OsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9794,7 +9794,7 @@ entry( index = 655, label = "Cds-CdCs_Cds-OsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9810,7 +9810,7 @@ entry( index = 656, label = "Cds-CdCs_Cds-OsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9826,7 +9826,7 @@ entry( index = 657, label = "Cds-CdCs_Cds-SsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9842,7 +9842,7 @@ entry( index = 658, label = "Cds-CdCs_Cds-SsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9858,7 +9858,7 @@ entry( index = 659, label = "Cds-CdCs_Cds-SsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9874,7 +9874,7 @@ entry( index = 660, label = "Cds-CdCs_Cds-SsSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9890,7 +9890,7 @@ entry( index = 661, label = "Cds-CdCs_Cds-OneDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9906,7 +9906,7 @@ entry( index = 662, label = "Cds-CdCs_Cds-OneDeH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9922,7 +9922,7 @@ entry( index = 663, label = "Cds-CdCs_Cds-CtH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9938,7 +9938,7 @@ entry( index = 664, label = "Cds-CdCs_Cds-CbH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9954,7 +9954,7 @@ entry( index = 665, label = "Cds-CdCs_Cds-COH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -9970,7 +9970,7 @@ entry( index = 666, label = "Cds-CdCs_Cds-(Cd-Cd-Cd)H", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {7,S} 2 *1 Cd u0 {1,D} {4,S} {6,S} @@ -9988,7 +9988,7 @@ entry( index = 667, label = "Cds-CdCs_Cds-CdH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -10005,7 +10005,7 @@ entry( index = 668, label = "Cds-CdCs_Cds-C=SH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10021,7 +10021,7 @@ entry( index = 669, label = "Cds-CdCs_Cds-OneDeCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10037,7 +10037,7 @@ entry( index = 670, label = "Cds-CdCs_Cds-CtCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10053,7 +10053,7 @@ entry( index = 671, label = "Cds-CdCs_Cds-CbCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10069,7 +10069,7 @@ entry( index = 672, label = "Cds-CdCs_Cds-COCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10085,7 +10085,7 @@ entry( index = 673, label = "Cds-CdCs_Cds-CdCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -10102,7 +10102,7 @@ entry( index = 674, label = "Cds-CdCs_Cds-C=SCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10118,7 +10118,7 @@ entry( index = 675, label = "Cds-CdCs_Cds-OneDeOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10134,7 +10134,7 @@ entry( index = 676, label = "Cds-CdCs_Cds-CtOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10150,7 +10150,7 @@ entry( index = 677, label = "Cds-CdCs_Cds-CbOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10166,7 +10166,7 @@ entry( index = 678, label = "Cds-CdCs_Cds-COOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10182,7 +10182,7 @@ entry( index = 679, label = "Cds-CdCs_Cds-CdOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10199,7 +10199,7 @@ entry( index = 680, label = "Cds-CdCs_Cds-C=SOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10215,7 +10215,7 @@ entry( index = 681, label = "Cds-CdCs_Cds-OneDeSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10231,7 +10231,7 @@ entry( index = 682, label = "Cds-CdCs_Cds-CtSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10247,7 +10247,7 @@ entry( index = 683, label = "Cds-CdCs_Cds-CbSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10263,7 +10263,7 @@ entry( index = 684, label = "Cds-CdCs_Cds-COSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10279,7 +10279,7 @@ entry( index = 685, label = "Cds-CdCs_Cds-CdSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10296,7 +10296,7 @@ entry( index = 686, label = "Cds-CdCs_Cds-C=SSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10312,7 +10312,7 @@ entry( index = 687, label = "Cds-CdCs_Cds-TwoDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10328,7 +10328,7 @@ entry( index = 688, label = "Cds-CdCs_Cds-CtCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10344,7 +10344,7 @@ entry( index = 689, label = "Cds-CdCs_Cds-CtCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10360,7 +10360,7 @@ entry( index = 690, label = "Cds-CdCs_Cds-CtCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10376,7 +10376,7 @@ entry( index = 691, label = "Cds-CdCs_Cds-CbCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10392,7 +10392,7 @@ entry( index = 692, label = "Cds-CdCs_Cds-CbCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10408,7 +10408,7 @@ entry( index = 693, label = "Cds-CdCs_Cds-COCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10424,7 +10424,7 @@ entry( index = 694, label = "Cds-CdCs_Cds-CdCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -10441,7 +10441,7 @@ entry( index = 695, label = "Cds-CdCs_Cds-CdCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -10458,7 +10458,7 @@ entry( index = 696, label = "Cds-CdCs_Cds-CdCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -10475,7 +10475,7 @@ entry( index = 697, label = "Cds-CdCs_Cds-CtC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10491,7 +10491,7 @@ entry( index = 698, label = "Cds-CdCs_Cds-CbC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10507,7 +10507,7 @@ entry( index = 699, label = "Cds-CdCs_Cds-COC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10523,7 +10523,7 @@ entry( index = 700, label = "Cds-CdCs_Cds-CdCd", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -10541,7 +10541,7 @@ entry( index = 701, label = "Cds-CdCs_Cds-CdC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -10558,7 +10558,7 @@ entry( index = 702, label = "Cds-CdCs_Cds-C=SC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10574,7 +10574,7 @@ entry( index = 703, label = "Cds-C=SCs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10589,7 +10589,7 @@ entry( index = 704, label = "Cds-OneDeSs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10604,7 +10604,7 @@ entry( index = 705, label = "Cds-CtSs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10619,7 +10619,7 @@ entry( index = 706, label = "Cds-CbSs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10634,7 +10634,7 @@ entry( index = 707, label = "Cds-COSs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10649,7 +10649,7 @@ entry( index = 708, label = "Cds-CdSs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10665,7 +10665,7 @@ entry( index = 709, label = "Cds-C=SSs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10680,7 +10680,7 @@ entry( index = 710, label = "Cds-OneDeOs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10695,7 +10695,7 @@ entry( index = 711, label = "Cds-CtOs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10710,7 +10710,7 @@ entry( index = 712, label = "Cds-CbOs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10725,7 +10725,7 @@ entry( index = 713, label = "Cds-COOs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10740,7 +10740,7 @@ entry( index = 714, label = "Cds-CdOs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10756,7 +10756,7 @@ entry( index = 715, label = "Cds-C=SOs_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10771,7 +10771,7 @@ entry( index = 716, label = "Cds-TwoDe_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10786,7 +10786,7 @@ entry( index = 717, label = "Cds-CtCt_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10801,7 +10801,7 @@ entry( index = 718, label = "Cds-CtCt_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10816,7 +10816,7 @@ entry( index = 719, label = "Cds-CtCt_Cds-CsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10831,7 +10831,7 @@ entry( index = 720, label = "Cds-CtCt_Cds-CsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10846,7 +10846,7 @@ entry( index = 721, label = "Cds-CtCt_Cds-OsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10861,7 +10861,7 @@ entry( index = 722, label = "Cds-CtCt_Cds-OsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10876,7 +10876,7 @@ entry( index = 723, label = "Cds-CtCt_Cds-OsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10891,7 +10891,7 @@ entry( index = 724, label = "Cds-CtCt_Cds-SsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10906,7 +10906,7 @@ entry( index = 725, label = "Cds-CtCt_Cds-SsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10921,7 +10921,7 @@ entry( index = 726, label = "Cds-CtCt_Cds-SsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10936,7 +10936,7 @@ entry( index = 727, label = "Cds-CtCt_Cds-SsSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10951,7 +10951,7 @@ entry( index = 728, label = "Cds-CtCt_Cds-OneDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10966,7 +10966,7 @@ entry( index = 729, label = "Cds-CtCt_Cds-OneDeH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10981,7 +10981,7 @@ entry( index = 730, label = "Cds-CtCt_Cds-CtH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -10996,7 +10996,7 @@ entry( index = 731, label = "Cds-CtCt_Cds-CbH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11011,7 +11011,7 @@ entry( index = 732, label = "Cds-CtCt_Cds-COH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11026,7 +11026,7 @@ entry( index = 733, label = "Cds-CtCt_Cds-CdH", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -11042,7 +11042,7 @@ entry( index = 734, label = "Cds-CtCt_Cds-C=SH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11057,7 +11057,7 @@ entry( index = 735, label = "Cds-CtCt_Cds-OneDeCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11072,7 +11072,7 @@ entry( index = 736, label = "Cds-CtCt_Cds-CtCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11087,7 +11087,7 @@ entry( index = 737, label = "Cds-CtCt_Cds-CbCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11102,7 +11102,7 @@ entry( index = 738, label = "Cds-CtCt_Cds-COCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11117,7 +11117,7 @@ entry( index = 739, label = "Cds-CtCt_Cds-CdCs", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -11133,7 +11133,7 @@ entry( index = 740, label = "Cds-CtCt_Cds-C=SCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11148,7 +11148,7 @@ entry( index = 741, label = "Cds-CtCt_Cds-OneDeOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11163,7 +11163,7 @@ entry( index = 742, label = "Cds-CtCt_Cds-CtOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11178,7 +11178,7 @@ entry( index = 743, label = "Cds-CtCt_Cds-CbOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11193,7 +11193,7 @@ entry( index = 744, label = "Cds-CtCt_Cds-COOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11208,7 +11208,7 @@ entry( index = 745, label = "Cds-CtCt_Cds-CdOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11224,7 +11224,7 @@ entry( index = 746, label = "Cds-CtCt_Cds-C=SOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11239,7 +11239,7 @@ entry( index = 747, label = "Cds-CtCt_Cds-OneDeSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11254,7 +11254,7 @@ entry( index = 748, label = "Cds-CtCt_Cds-CtSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11269,7 +11269,7 @@ entry( index = 749, label = "Cds-CtCt_Cds-CbSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11284,7 +11284,7 @@ entry( index = 750, label = "Cds-CtCt_Cds-COSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11299,7 +11299,7 @@ entry( index = 751, label = "Cds-CtCt_Cds-CdSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11315,7 +11315,7 @@ entry( index = 752, label = "Cds-CtCt_Cds-C=SSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11330,7 +11330,7 @@ entry( index = 753, label = "Cds-CtCt_Cds-TwoDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11345,7 +11345,7 @@ entry( index = 754, label = "Cds-CtCt_Cds-CtCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11360,7 +11360,7 @@ entry( index = 755, label = "Cds-CtCt_Cds-CtCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11375,7 +11375,7 @@ entry( index = 756, label = "Cds-CtCt_Cds-CtCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11390,7 +11390,7 @@ entry( index = 757, label = "Cds-CtCt_Cds-CbCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11405,7 +11405,7 @@ entry( index = 758, label = "Cds-CtCt_Cds-CbCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11420,7 +11420,7 @@ entry( index = 759, label = "Cds-CtCt_Cds-COCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11435,7 +11435,7 @@ entry( index = 760, label = "Cds-CtCt_Cds-CdCt", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -11451,7 +11451,7 @@ entry( index = 761, label = "Cds-CtCt_Cds-CdCb", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -11467,7 +11467,7 @@ entry( index = 762, label = "Cds-CtCt_Cds-CdCO", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -11483,7 +11483,7 @@ entry( index = 763, label = "Cds-CtCt_Cds-CtC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11498,7 +11498,7 @@ entry( index = 764, label = "Cds-CtCt_Cds-CbC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11513,7 +11513,7 @@ entry( index = 765, label = "Cds-CtCt_Cds-COC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11528,7 +11528,7 @@ entry( index = 766, label = "Cds-CtCt_Cds-CdCd", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -11545,7 +11545,7 @@ entry( index = 767, label = "Cds-CtCt_Cds-CdC=S", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -11561,7 +11561,7 @@ entry( index = 768, label = "Cds-CtCt_Cds-C=SC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11576,7 +11576,7 @@ entry( index = 769, label = "Cds-CtCb_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11591,7 +11591,7 @@ entry( index = 770, label = "Cds-CtCO_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11606,7 +11606,7 @@ entry( index = 771, label = "Cds-CbCb_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11621,7 +11621,7 @@ entry( index = 772, label = "Cds-CbCO_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11636,7 +11636,7 @@ entry( index = 773, label = "Cds-COCO_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11651,7 +11651,7 @@ entry( index = 774, label = "Cds-CdCt_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11667,7 +11667,7 @@ entry( index = 775, label = "Cds-CdCt_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11683,7 +11683,7 @@ entry( index = 776, label = "Cds-CdCt_Cds-CsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11699,7 +11699,7 @@ entry( index = 777, label = "Cds-CdCt_Cds-CsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11715,7 +11715,7 @@ entry( index = 778, label = "Cds-CdCt_Cds-OsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11731,7 +11731,7 @@ entry( index = 779, label = "Cds-CdCt_Cds-OsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11747,7 +11747,7 @@ entry( index = 780, label = "Cds-CdCt_Cds-OsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11763,7 +11763,7 @@ entry( index = 781, label = "Cds-CdCt_Cds-SsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11779,7 +11779,7 @@ entry( index = 782, label = "Cds-CdCt_Cds-SsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11795,7 +11795,7 @@ entry( index = 783, label = "Cds-CdCt_Cds-SsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11811,7 +11811,7 @@ entry( index = 784, label = "Cds-CdCt_Cds-SsSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11827,7 +11827,7 @@ entry( index = 785, label = "Cds-CdCt_Cds-OneDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11843,7 +11843,7 @@ entry( index = 786, label = "Cds-CdCt_Cds-OneDeH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11859,7 +11859,7 @@ entry( index = 787, label = "Cds-CdCt_Cds-CtH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11875,7 +11875,7 @@ entry( index = 788, label = "Cds-CdCt_Cds-CbH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11891,7 +11891,7 @@ entry( index = 789, label = "Cds-CdCt_Cds-COH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11907,7 +11907,7 @@ entry( index = 790, label = "Cds-CdCt_Cds-CdH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -11924,7 +11924,7 @@ entry( index = 791, label = "Cds-CdCt_Cds-C=SH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11940,7 +11940,7 @@ entry( index = 792, label = "Cds-CdCt_Cds-OneDeCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11956,7 +11956,7 @@ entry( index = 793, label = "Cds-CdCt_Cds-CtCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11972,7 +11972,7 @@ entry( index = 794, label = "Cds-CdCt_Cds-CbCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -11988,7 +11988,7 @@ entry( index = 795, label = "Cds-CdCt_Cds-COCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12004,7 +12004,7 @@ entry( index = 796, label = "Cds-CdCt_Cds-CdCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -12021,7 +12021,7 @@ entry( index = 797, label = "Cds-CdCt_Cds-C=SCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12037,7 +12037,7 @@ entry( index = 798, label = "Cds-CdCt_Cds-OneDeOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12053,7 +12053,7 @@ entry( index = 799, label = "Cds-CdCt_Cds-CtOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12069,7 +12069,7 @@ entry( index = 800, label = "Cds-CdCt_Cds-CbOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12085,7 +12085,7 @@ entry( index = 801, label = "Cds-CdCt_Cds-COOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12101,7 +12101,7 @@ entry( index = 802, label = "Cds-CdCt_Cds-CdOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12118,7 +12118,7 @@ entry( index = 803, label = "Cds-CdCt_Cds-C=SOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12134,7 +12134,7 @@ entry( index = 804, label = "Cds-CdCt_Cds-OneDeSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12150,7 +12150,7 @@ entry( index = 805, label = "Cds-CdCt_Cds-CtSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12166,7 +12166,7 @@ entry( index = 806, label = "Cds-CdCt_Cds-CbSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12182,7 +12182,7 @@ entry( index = 807, label = "Cds-CdCt_Cds-COSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12198,7 +12198,7 @@ entry( index = 808, label = "Cds-CdCt_Cds-CdSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12215,7 +12215,7 @@ entry( index = 809, label = "Cds-CdCt_Cds-C=SSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12231,7 +12231,7 @@ entry( index = 810, label = "Cds-CdCt_Cds-TwoDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12247,7 +12247,7 @@ entry( index = 811, label = "Cds-CdCt_Cds-CtCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12263,7 +12263,7 @@ entry( index = 812, label = "Cds-CdCt_Cds-CtCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12279,7 +12279,7 @@ entry( index = 813, label = "Cds-CdCt_Cds-CtCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12295,7 +12295,7 @@ entry( index = 814, label = "Cds-CdCt_Cds-CbCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12311,7 +12311,7 @@ entry( index = 815, label = "Cds-CdCt_Cds-CbCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12327,7 +12327,7 @@ entry( index = 816, label = "Cds-CdCt_Cds-COCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12343,7 +12343,7 @@ entry( index = 817, label = "Cds-CdCt_Cds-CdCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -12360,7 +12360,7 @@ entry( index = 818, label = "Cds-CdCt_Cds-CdCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -12377,7 +12377,7 @@ entry( index = 819, label = "Cds-CdCt_Cds-CdCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -12394,7 +12394,7 @@ entry( index = 820, label = "Cds-CdCt_Cds-CtC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12410,7 +12410,7 @@ entry( index = 821, label = "Cds-CdCt_Cds-CbC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12426,7 +12426,7 @@ entry( index = 822, label = "Cds-CdCt_Cds-COC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12442,7 +12442,7 @@ entry( index = 823, label = "Cds-CdCt_Cds-CdCd", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 Cd u0 {1,D} {5,S} {6,S} @@ -12460,7 +12460,7 @@ entry( index = 824, label = "Cds-CdCt_Cds-CdC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {5,S} 2 *2 Cd u0 {1,D} {4,S} {6,S} @@ -12477,7 +12477,7 @@ entry( index = 825, label = "Cds-CdCt_Cds-C=SC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12493,7 +12493,7 @@ entry( index = 826, label = "Cds-CdCb_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12509,7 +12509,7 @@ entry( index = 827, label = "Cds-CdCO_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12525,7 +12525,7 @@ entry( index = 828, label = "Cds-CtC=S_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12540,7 +12540,7 @@ entry( index = 829, label = "Cds-CbC=S_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12555,7 +12555,7 @@ entry( index = 830, label = "Cds-COC=S_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12570,7 +12570,7 @@ entry( index = 831, label = "Cds-CdCd_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12587,7 +12587,7 @@ entry( index = 832, label = "Cds-CdCd_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12604,7 +12604,7 @@ entry( index = 833, label = "Cds-CdCd_Cds-CsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12621,7 +12621,7 @@ entry( index = 834, label = "Cds-CdCd_Cds-CsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12638,7 +12638,7 @@ entry( index = 835, label = "Cds-CdCd_Cds-OsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12655,7 +12655,7 @@ entry( index = 836, label = "Cds-CdCd_Cds-OsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12672,7 +12672,7 @@ entry( index = 837, label = "Cds-CdCd_Cds-OsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12689,7 +12689,7 @@ entry( index = 838, label = "Cds-CdCd_Cds-SsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12706,7 +12706,7 @@ entry( index = 839, label = "Cds-CdCd_Cds-SsCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12723,7 +12723,7 @@ entry( index = 840, label = "Cds-CdCd_Cds-SsOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12740,7 +12740,7 @@ entry( index = 841, label = "Cds-CdCd_Cds-SsSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12757,7 +12757,7 @@ entry( index = 842, label = "Cds-CdCd_Cds-OneDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12774,7 +12774,7 @@ entry( index = 843, label = "Cds-CdCd_Cds-OneDeH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12791,7 +12791,7 @@ entry( index = 844, label = "Cds-CdCd_Cds-CtH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12808,7 +12808,7 @@ entry( index = 845, label = "Cds-CdCd_Cds-CbH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12825,7 +12825,7 @@ entry( index = 846, label = "Cds-CdCd_Cds-COH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12842,7 +12842,7 @@ entry( index = 847, label = "Cds-CdCd_Cds-CdH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12860,7 +12860,7 @@ entry( index = 848, label = "Cds-CdCd_Cds-C=SH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12877,7 +12877,7 @@ entry( index = 849, label = "Cds-CdCd_Cds-OneDeCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12894,7 +12894,7 @@ entry( index = 850, label = "Cds-CdCd_Cds-CtCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12911,7 +12911,7 @@ entry( index = 851, label = "Cds-CdCd_Cds-CbCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12928,7 +12928,7 @@ entry( index = 852, label = "Cds-CdCd_Cds-COCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12945,7 +12945,7 @@ entry( index = 853, label = "Cds-CdCd_Cds-CdCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12963,7 +12963,7 @@ entry( index = 854, label = "Cds-CdCd_Cds-C=SCs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12980,7 +12980,7 @@ entry( index = 855, label = "Cds-CdCd_Cds-OneDeOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -12997,7 +12997,7 @@ entry( index = 856, label = "Cds-CdCd_Cds-CtOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13014,7 +13014,7 @@ entry( index = 857, label = "Cds-CdCd_Cds-CbOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13031,7 +13031,7 @@ entry( index = 858, label = "Cds-CdCd_Cds-COOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13048,7 +13048,7 @@ entry( index = 859, label = "Cds-CdCd_Cds-CdOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13066,7 +13066,7 @@ entry( index = 860, label = "Cds-CdCd_Cds-C=SOs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13083,7 +13083,7 @@ entry( index = 861, label = "Cds-CdCd_Cds-OneDeSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13100,7 +13100,7 @@ entry( index = 862, label = "Cds-CdCd_Cds-CtSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13117,7 +13117,7 @@ entry( index = 863, label = "Cds-CdCd_Cds-CbSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13134,7 +13134,7 @@ entry( index = 864, label = "Cds-CdCd_Cds-COSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13151,7 +13151,7 @@ entry( index = 865, label = "Cds-CdCd_Cds-CdSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13169,7 +13169,7 @@ entry( index = 866, label = "Cds-CdCd_Cds-C=SSs", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13186,7 +13186,7 @@ entry( index = 867, label = "Cds-CdCd_Cds-TwoDe", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13203,7 +13203,7 @@ entry( index = 868, label = "Cds-CdCd_Cds-CtCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13220,7 +13220,7 @@ entry( index = 869, label = "Cds-CdCd_Cds-CtCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13237,7 +13237,7 @@ entry( index = 870, label = "Cds-CdCd_Cds-CtCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13254,7 +13254,7 @@ entry( index = 871, label = "Cds-CdCd_Cds-CbCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13271,7 +13271,7 @@ entry( index = 872, label = "Cds-CdCd_Cds-CbCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13288,7 +13288,7 @@ entry( index = 873, label = "Cds-CdCd_Cds-COCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13305,7 +13305,7 @@ entry( index = 874, label = "Cds-CdCd_Cds-CdCt", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13323,7 +13323,7 @@ entry( index = 875, label = "Cds-CdCd_Cds-CdCb", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13341,7 +13341,7 @@ entry( index = 876, label = "Cds-CdCd_Cds-CdCO", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13359,7 +13359,7 @@ entry( index = 877, label = "Cds-CdCd_Cds-CtC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13376,7 +13376,7 @@ entry( index = 878, label = "Cds-CdCd_Cds-CbC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13393,7 +13393,7 @@ entry( index = 879, label = "Cds-CdCd_Cds-COC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13410,7 +13410,7 @@ entry( index = 880, label = "Cds-CdCd_Cds-CdCd", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13429,7 +13429,7 @@ entry( index = 881, label = "Cds-CdCd_Cds-CdC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13447,7 +13447,7 @@ entry( index = 882, label = "Cds-CdCd_Cds-C=SC=S", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13464,7 +13464,7 @@ entry( index = 883, label = "Cds-CdC=S_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13480,7 +13480,7 @@ entry( index = 884, label = "Cds-C=SC=S_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13495,7 +13495,7 @@ entry( index = 885, label = "Cds-OJH_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13510,7 +13510,7 @@ entry( index = 886, label = "Cds-OJH_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13525,7 +13525,7 @@ entry( index = 887, label = "Cds-OJH_Cds-CsH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13540,7 +13540,7 @@ entry( index = 888, label = "Cds-OJNonDe_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13555,7 +13555,7 @@ entry( index = 889, label = "Cds-OJCs_Cds-HH", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13570,7 +13570,7 @@ entry( index = 890, label = "Cds-OJDe_Cds", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -13585,7 +13585,7 @@ entry( index = 891, label = "Ct_R", - group = + group = """ 1 *1 Ct u0 {2,T} 2 *2 R!H u0 {1,T} @@ -13596,7 +13596,7 @@ entry( index = 892, label = "Ct_Ct", - group = + group = """ 1 *1 Ct u0 {2,T} 2 *2 Ct u0 {1,T} @@ -13607,7 +13607,7 @@ entry( index = 893, label = "Ct-H_Ct-H", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13620,7 +13620,7 @@ entry( index = 894, label = "Ct-H_Ct-Cs", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13633,7 +13633,7 @@ entry( index = 895, label = "Ct-Cs_Ct-H", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13646,7 +13646,7 @@ entry( index = 896, label = "Ct-Cs_Ct-Cs", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13659,7 +13659,7 @@ entry( index = 897, label = "Ct-H_Ct-De", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13672,7 +13672,7 @@ entry( index = 898, label = "Ct-H_Ct-Ct", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13685,7 +13685,7 @@ entry( index = 899, label = "Ct-H_Ct-Cb", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13698,7 +13698,7 @@ entry( index = 900, label = "Ct-H_Ct-CO", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13711,7 +13711,7 @@ entry( index = 901, label = "Ct-H_Ct-Cd", - group = + group = """ 1 *2 Ct u0 {2,T} {3,S} 2 *1 Ct u0 {1,T} {4,S} @@ -13725,7 +13725,7 @@ entry( index = 902, label = "Ct-H_Ct-Cd-C-Cb", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13740,7 +13740,7 @@ entry( index = 903, label = "Ct-H_Ct-C=S", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13753,7 +13753,7 @@ entry( index = 904, label = "Ct-Cs_Ct-De", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13766,7 +13766,7 @@ entry( index = 905, label = "Ct-Cs_Ct-Ct", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13779,7 +13779,7 @@ entry( index = 906, label = "Ct-Cs_Ct-Cb", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13792,7 +13792,7 @@ entry( index = 907, label = "Ct-Cs_Ct-CO", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13805,7 +13805,7 @@ entry( index = 908, label = "Ct-Cs_Ct-Cd", - group = + group = """ 1 *2 Ct u0 {2,T} {3,S} 2 *1 Ct u0 {1,T} {4,S} @@ -13819,7 +13819,7 @@ entry( index = 909, label = "Ct-Cs_Ct-C=S", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13832,7 +13832,7 @@ entry( index = 910, label = "Ct-De_Ct-H", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13845,7 +13845,7 @@ entry( index = 911, label = "Ct-Cb_Ct-H", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13858,7 +13858,7 @@ entry( index = 912, label = "Ct-CO_Ct-H", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13871,7 +13871,7 @@ entry( index = 913, label = "Ct-Cd_Ct-H", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13885,7 +13885,7 @@ entry( index = 914, label = "Ct-Ct_Ct-H", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13899,7 +13899,7 @@ entry( index = 915, label = "Ct-C=S_Ct-H", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13912,7 +13912,7 @@ entry( index = 916, label = "Ct-De_Ct-Cs", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13925,7 +13925,7 @@ entry( index = 917, label = "Ct-Cb_Ct-Cs", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13938,7 +13938,7 @@ entry( index = 918, label = "Ct-CO_Ct-Cs", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13951,7 +13951,7 @@ entry( index = 919, label = "Ct-Cd_Ct-Cs", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13964,7 +13964,7 @@ entry( index = 920, label = "Ct-Ct_Ct-Cs", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13978,7 +13978,7 @@ entry( index = 921, label = "Ct-CS_Ct-Cs", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -13991,7 +13991,7 @@ entry( index = 922, label = "Ct-De_Ct-De", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -14004,7 +14004,7 @@ entry( index = 923, label = "Ct-Ct_Ct-Ct", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -14017,7 +14017,7 @@ entry( index = 924, label = "Ct-Cd_Ct-Ct", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -14031,7 +14031,7 @@ entry( index = 925, label = "Ct-Ct_Ct-Cd", - group = + group = """ 1 *2 Ct u0 {2,T} {3,S} 2 *1 Ct u0 {1,T} {4,S} @@ -14045,7 +14045,7 @@ entry( index = 926, label = "Ct-Cd_Ct-Cd", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -14060,7 +14060,7 @@ entry( index = 927, label = "Ct-Cd_Ct-Cd_cyc6", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -14075,7 +14075,7 @@ entry( index = 928, label = "Ct-De_Ct-Cb", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -14088,7 +14088,7 @@ entry( index = 929, label = "Ct-Cd_Ct-Cb", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -14101,7 +14101,7 @@ entry( index = 930, label = "Ct-CdCdCb_Ct-Cb_cyc6", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -14116,7 +14116,7 @@ entry( index = 931, label = "Ct-Cb_Ct-Cd", - group = + group = """ 1 *1 Ct u0 {2,T} {4,S} 2 *2 Ct u0 {1,T} {3,S} @@ -14129,7 +14129,7 @@ entry( index = 932, label = "Ct-Cb_Ct-CdCdCb_cyc6", - group = + group = """ 1 *2 Ct u0 {2,T} {3,S} 2 *1 Ct u0 {1,T} {4,S} @@ -14144,7 +14144,7 @@ entry( index = 933, label = "Ct-Cb_Ct-CdCb_cyc5", - group = + group = """ 1 *1 Ct u0 {2,T} {4,S} 2 *2 Ct u0 {1,T} {3,S} @@ -14158,7 +14158,7 @@ entry( index = 934, label = "Ct-O_Ct", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} @@ -14170,7 +14170,7 @@ entry( index = 935, label = "Ct-O_Ct-Cb", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} @@ -14183,7 +14183,7 @@ entry( index = 936, label = "Ct_Nt", - group = + group = """ 1 *1 Ct u0 {2,T} 2 *2 [N3t,N5tc] u0 {1,T} @@ -14194,7 +14194,7 @@ entry( index = 937, label = "Ct_N3t", - group = + group = """ 1 *1 Ct u0 {2,T} 2 *2 N3t u0 {1,T} @@ -14205,7 +14205,7 @@ entry( index = 938, label = "Ct-H_N3t", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 N3t u0 {1,T} @@ -14217,7 +14217,7 @@ entry( index = 939, label = "Ct-NonDe_N3t", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 N3t u0 {1,T} @@ -14229,7 +14229,7 @@ entry( index = 940, label = "Ct-OneDe_N3t", - group = + group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 N3t u0 {1,T} @@ -14241,7 +14241,7 @@ entry( index = 941, label = "Ct_N5t", - group = + group = """ 1 *1 Ct u0 {2,T} 2 *2 N5tc u0 {1,T} @@ -14252,7 +14252,7 @@ entry( index = 942, label = "Od_R", - group = + group = """ 1 *1 O2d u0 {2,D} 2 *2 R!H u0 {1,D} @@ -14263,7 +14263,7 @@ entry( index = 943, label = "Od_CO", - group = + group = """ 1 *2 C u0 {2,D} {3,S} {4,S} 2 *1 O2d u0 {1,D} @@ -14276,7 +14276,7 @@ entry( index = 944, label = "Od_CO-HH", - group = + group = """ 1 *2 CO u0 {2,D} {3,S} {4,S} 2 *1 O2d u0 {1,D} @@ -14289,7 +14289,7 @@ entry( index = 945, label = "Od_CO-NdH", - group = + group = """ 1 *2 CO u0 {2,D} {3,S} {4,S} 2 *1 O2d u0 {1,D} @@ -14302,7 +14302,7 @@ entry( index = 946, label = "Od_CO-CsH", - group = + group = """ 1 *2 CO u0 {2,D} {3,S} {4,S} 2 *1 O2d u0 {1,D} @@ -14315,7 +14315,7 @@ entry( index = 947, label = "Od_CO-NdNd", - group = + group = """ 1 *2 CO u0 {2,D} {3,S} {4,S} 2 *1 O2d u0 {1,D} @@ -14328,7 +14328,7 @@ entry( index = 948, label = "Od_CO-CsCs", - group = + group = """ 1 *2 CO u0 {2,D} {3,S} {4,S} 2 *1 O2d u0 {1,D} @@ -14341,7 +14341,7 @@ entry( index = 949, label = "Od_CO-DeH", - group = + group = """ 1 *2 CO u0 {2,D} {3,S} {4,S} 2 *1 O2d u0 {1,D} @@ -14354,7 +14354,7 @@ entry( index = 950, label = "Od_CO-CdH", - group = + group = """ 1 *2 CO u0 {2,D} {3,S} {4,S} 2 *1 O2d u0 {1,D} @@ -14367,7 +14367,7 @@ entry( index = 951, label = "Od_CO-CtH", - group = + group = """ 1 *2 CO u0 {2,D} {3,S} {4,S} 2 *1 O2d u0 {1,D} @@ -14380,7 +14380,7 @@ entry( index = 952, label = "Od_CO-DeNd", - group = + group = """ 1 *2 CO u0 {2,D} {3,S} {4,S} 2 *1 O2d u0 {1,D} @@ -14393,7 +14393,7 @@ entry( index = 953, label = "Od_CO-CdCs", - group = + group = """ 1 *2 CO u0 {2,D} {3,S} {4,S} 2 *1 O2d u0 {1,D} @@ -14406,7 +14406,7 @@ entry( index = 954, label = "Od_CO-CtCs", - group = + group = """ 1 *2 CO u0 {2,D} {3,S} {4,S} 2 *1 O2d u0 {1,D} @@ -14419,7 +14419,7 @@ entry( index = 955, label = "Od_Cdd", - group = + group = """ 1 *2 C u0 {2,D} {3,D} 2 *1 O2d u0 {1,D} @@ -14431,7 +14431,7 @@ entry( index = 956, label = "Od_Cdd-O2d", - group = + group = """ 1 *1 O2d u0 {2,D} 2 *2 C u0 {1,D} {3,D} @@ -14443,7 +14443,7 @@ entry( index = 957, label = "Od_Nd", - group = + group = """ 1 *1 O2d u0 {2,D} 2 *2 N u0 {1,D} @@ -14454,7 +14454,7 @@ entry( index = 958, label = "Od_N3d", - group = + group = """ 1 *1 O2d u0 {2,D} 2 *2 N3d u0 {1,D} @@ -14465,7 +14465,7 @@ entry( index = 959, label = "Od_N5dc", - group = + group = """ 1 *1 O2d u0 {2,D} 2 *2 N5dc u0 {1,D} @@ -14483,7 +14483,7 @@ entry( index = 961, label = "N1dc_R", - group = + group = """ 1 *1 N1dc u0 p2 {2,D} 2 *2 R!H u0 {1,D} @@ -14494,7 +14494,7 @@ entry( index = 962, label = "N3d_R", - group = + group = """ 1 *1 N3d u0 {2,D} 2 *2 R!H u0 {1,D} @@ -14505,7 +14505,7 @@ entry( index = 963, label = "N3d_Cd", - group = + group = """ 1 *1 N3d u0 {2,D} 2 *2 [Cd,Cdd] u0 {1,D} @@ -14516,7 +14516,7 @@ entry( index = 964, label = "N3d_Cds", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 N3d u0 {1,D} @@ -14529,7 +14529,7 @@ entry( index = 965, label = "N3d-H_Cds", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 N3d u0 {1,D} {5,S} @@ -14543,7 +14543,7 @@ entry( index = 966, label = "N3d-H_Cds-HH", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 N3d u0 {1,D} {5,S} @@ -14557,7 +14557,7 @@ entry( index = 967, label = "N3d-H_Cds-NonDeH", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 N3d u0 {1,D} {5,S} @@ -14571,7 +14571,7 @@ entry( index = 968, label = "N3d-H_Cds-NonDe2", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 N3d u0 {1,D} {5,S} @@ -14585,7 +14585,7 @@ entry( index = 969, label = "N3d-NonDe_Cds", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 N3d u0 {1,D} {5,S} @@ -14599,7 +14599,7 @@ entry( index = 970, label = "N3d-OneDe_Cds", - group = + group = """ 1 *2 Cd u0 {2,D} {3,S} {4,S} 2 *1 N3d u0 {1,D} {5,S} @@ -14613,7 +14613,7 @@ entry( index = 971, label = "N3d_Cdd", - group = + group = """ 1 *1 N3d u0 {2,D} 2 *2 Cdd u0 {1,D} @@ -14624,7 +14624,7 @@ entry( index = 972, label = "N3d_Od", - group = + group = """ 1 *1 N3d u0 {2,D} 2 *2 O2d u0 {1,D} @@ -14635,7 +14635,7 @@ entry( index = 973, label = "N3d-H_Od", - group = + group = """ 1 *1 N3d u0 {2,D} {3,S} 2 *2 O2d u0 {1,D} @@ -14647,7 +14647,7 @@ entry( index = 974, label = "N3d-NonDe_Od", - group = + group = """ 1 *1 N3d u0 {2,D} {3,S} 2 *2 O2d u0 {1,D} @@ -14659,7 +14659,7 @@ entry( index = 975, label = "N3d-OneDe_Od", - group = + group = """ 1 *1 N3d u0 {2,D} {3,S} 2 *2 O2d u0 {1,D} @@ -14671,7 +14671,7 @@ entry( index = 976, label = "N3d_Nd", - group = + group = """ 1 *1 N3d u0 {2,D} 2 *2 N u0 {1,D} @@ -14682,7 +14682,7 @@ entry( index = 977, label = "N3d_N3d", - group = + group = """ 1 *1 N3d u0 {2,D} 2 *2 N3d u0 {1,D} @@ -14693,7 +14693,7 @@ entry( index = 978, label = "N3d-H_N3d", - group = + group = """ 1 *1 N3d u0 {2,D} {3,S} 2 *2 N3d u0 {1,D} @@ -14705,7 +14705,7 @@ entry( index = 979, label = "N3d-H_N3d-H", - group = + group = """ 1 *1 N3d u0 {2,D} {3,S} 2 *2 N3d u0 {1,D} {4,S} @@ -14718,7 +14718,7 @@ entry( index = 980, label = "N3d-H_N3d-NonDe", - group = + group = """ 1 *1 N3d u0 {2,D} {3,S} 2 *2 N3d u0 {1,D} {4,S} @@ -14731,7 +14731,7 @@ entry( index = 981, label = "N3d-H_N3d-OneDe", - group = + group = """ 1 *1 N3d u0 {2,D} {3,S} 2 *2 N3d u0 {1,D} {4,S} @@ -14744,7 +14744,7 @@ entry( index = 982, label = "N3d-NonDe_N3d", - group = + group = """ 1 *1 N3d u0 {2,D} {3,S} 2 *2 N3d u0 {1,D} @@ -14756,7 +14756,7 @@ entry( index = 983, label = "N3d-OneDe_N3d", - group = + group = """ 1 *1 N3d u0 {2,D} {3,S} 2 *2 N3d u0 {1,D} @@ -14768,7 +14768,7 @@ entry( index = 984, label = "N3d_N5dc", - group = + group = """ 1 *1 N3d u0 {2,D} 2 *2 [N5dc,N5tc] u0 {1,D} @@ -14786,7 +14786,7 @@ entry( index = 986, label = "N3t_R", - group = + group = """ 1 *1 N3t u0 {2,T} 2 *2 R!H u0 {1,T} @@ -14797,7 +14797,7 @@ entry( index = 987, label = "N3t_Ct", - group = + group = """ 1 *1 N3t u0 {2,T} 2 *2 Ct u0 {1,T} @@ -14808,7 +14808,7 @@ entry( index = 988, label = "N3t_Ct-H", - group = + group = """ 1 *2 Ct u0 {2,T} {3,S} 2 *1 N3t u0 {1,T} @@ -14820,7 +14820,7 @@ entry( index = 989, label = "N3t_Ct-NonDe", - group = + group = """ 1 *2 Ct u0 {2,T} {3,S} 2 *1 N3t u0 {1,T} @@ -14832,7 +14832,7 @@ entry( index = 990, label = "N3t_Ct-OneDe", - group = + group = """ 1 *2 Ct u0 {2,T} {3,S} 2 *1 N3t u0 {1,T} @@ -14844,7 +14844,7 @@ entry( index = 991, label = "N3t_N3t", - group = + group = """ 1 *1 N3t u0 {2,T} 2 *2 N3t u0 {1,T} @@ -14855,7 +14855,7 @@ entry( index = 992, label = "N5t_R", - group = + group = """ 1 *1 N5tc u0 {2,T} 2 *2 R!H u0 {1,T} @@ -14866,7 +14866,7 @@ entry( index = 993, label = "Sd_R", - group = + group = """ 1 *1 S u0 {2,D} 2 *2 R!H u0 {1,D} @@ -14877,7 +14877,7 @@ entry( index = 994, label = "Sd_Cdd", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 Cdd u0 {1,D} {3,D} @@ -14889,7 +14889,7 @@ entry( index = 995, label = "Sd_Cdd-S2d", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 Cdd u0 {1,D} {3,D} @@ -14901,7 +14901,7 @@ entry( index = 996, label = "Sd_Cd", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -14914,7 +14914,7 @@ entry( index = 997, label = "Sd_Cds-HH", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -14927,7 +14927,7 @@ entry( index = 998, label = "Sd_Cds-CsH", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -14940,7 +14940,7 @@ entry( index = 999, label = "Sd_Cds-OsH", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -14953,7 +14953,7 @@ entry( index = 1000, label = "Sd_Cds-OsCs", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -14966,7 +14966,7 @@ entry( index = 1001, label = "Sd_Cds-CsCs", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -14979,7 +14979,7 @@ entry( index = 1002, label = "Sd_Cds-OneDeH", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -14992,7 +14992,7 @@ entry( index = 1003, label = "Sd_Cds-CtH", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -15005,7 +15005,7 @@ entry( index = 1004, label = "Sd_Cds-CbH", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -15018,7 +15018,7 @@ entry( index = 1005, label = "Sd_Cds-COH", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -15031,7 +15031,7 @@ entry( index = 1006, label = "Sd_Cds-CdH", - group = + group = """ 1 *2 CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -15045,7 +15045,7 @@ entry( index = 1007, label = "Sd_Cds-C=SH", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -15058,7 +15058,7 @@ entry( index = 1008, label = "Sd_Cds-OneDeCs", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -15071,7 +15071,7 @@ entry( index = 1009, label = "Sd_Cds-CtCs", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -15084,7 +15084,7 @@ entry( index = 1010, label = "Sd_Cds-CbCs", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -15097,7 +15097,7 @@ entry( index = 1011, label = "Sd_Cds-COCs", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -15110,7 +15110,7 @@ entry( index = 1012, label = "Sd_Cds-CdCs", - group = + group = """ 1 *2 CS u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -15124,7 +15124,7 @@ entry( index = 1013, label = "Sd_Cds-C=SCs", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -15137,7 +15137,7 @@ entry( index = 1014, label = "Sd_Cds-TwoDe", - group = + group = """ 1 *2 CS u0 {2,D} {3,S} {4,S} 2 *1 S2d u0 p2 {1,D} @@ -15150,7 +15150,7 @@ entry( index = 1015, label = "Sd_Cds-CtCt", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15163,7 +15163,7 @@ entry( index = 1016, label = "Sd_Cds-CtCb", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15176,7 +15176,7 @@ entry( index = 1017, label = "Sd_Cds-CtCO", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15189,7 +15189,7 @@ entry( index = 1018, label = "Sd_Cds-CbCb", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15202,7 +15202,7 @@ entry( index = 1019, label = "Sd_Cds-CbCO", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15215,7 +15215,7 @@ entry( index = 1020, label = "Sd_Cds-COCO", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15228,7 +15228,7 @@ entry( index = 1021, label = "Sd_Cds-CdCt", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15242,7 +15242,7 @@ entry( index = 1022, label = "Sd_Cds-CdCb", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15256,7 +15256,7 @@ entry( index = 1023, label = "Sd_Cds-CdCO", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15270,7 +15270,7 @@ entry( index = 1024, label = "Sd_Cds-CtC=S", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15283,7 +15283,7 @@ entry( index = 1025, label = "Sd_Cds-CbC=S", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15296,7 +15296,7 @@ entry( index = 1026, label = "Sd_Cds-COC=S", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15309,7 +15309,7 @@ entry( index = 1027, label = "Sd_Cds-CdCd", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15324,7 +15324,7 @@ entry( index = 1028, label = "Sd_Cds-CdC=S", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15338,7 +15338,7 @@ entry( index = 1029, label = "Sd_Cds-C=SC=S", - group = + group = """ 1 *1 S2d u0 p2 {2,D} 2 *2 CS u0 {1,D} {3,S} {4,S} @@ -15351,7 +15351,7 @@ entry( index = 1030, label = "HJ", - group = + group = """ 1 *3 H u1 """, @@ -15368,7 +15368,7 @@ entry( index = 1032, label = "C_quintet", - group = + group = """ 1 *3 C u4 p0 """, @@ -15378,7 +15378,7 @@ entry( index = 1033, label = "C_triplet", - group = + group = """ 1 *3 C u2 p1 """, @@ -15395,7 +15395,7 @@ entry( index = 1035, label = "N_atom_quartet", - group = + group = """ 1 *3 N u3 p1 """, @@ -15405,7 +15405,7 @@ entry( index = 1036, label = "N_atom_doublet", - group = + group = """ 1 *3 N u1 p2 """, @@ -15415,7 +15415,7 @@ entry( index = 1037, label = "CH_quartet", - group = + group = """ 1 *3 Cs u3 p0 {2,S} 2 H u0 {1,S} @@ -15426,7 +15426,7 @@ entry( index = 1038, label = "CH_doublet", - group = + group = """ 1 *3 C u1 p1 {2,S} 2 H u0 {1,S} @@ -15437,7 +15437,7 @@ entry( index = 1039, label = "Y_1centerbirad", - group = + group = """ 1 *3 R!H u2 """, @@ -15447,7 +15447,7 @@ entry( index = 1040, label = "O_atom_triplet", - group = + group = """ 1 *3 O u2 """, @@ -15457,7 +15457,7 @@ entry( index = 1041, label = "SJJ", - group = + group = """ 1 *3 S u2 """, @@ -15467,7 +15467,7 @@ entry( index = 1042, label = "CH2_triplet", - group = + group = """ 1 *3 C u2 {2,S} {3,S} 2 H u0 {1,S} @@ -15479,7 +15479,7 @@ entry( index = 1043, label = "CO_birad", - group = + group = """ 1 *3 C u2 {2,D} 2 O2d u0 {1,D} @@ -15490,7 +15490,7 @@ entry( index = 1044, label = "NH_triplet", - group = + group = """ 1 *3 N3s u2 {2,S} 2 H u0 {1,S} @@ -15501,7 +15501,7 @@ entry( index = 1045, label = "CJ", - group = + group = """ 1 *3 C u1 p0 """, @@ -15511,7 +15511,7 @@ entry( index = 1046, label = "CbJ", - group = + group = """ 1 *3 Cb u1 p0 """, @@ -15521,7 +15521,7 @@ entry( index = 1047, label = "CtJ", - group = + group = """ 1 *3 Ct u1 p0 {2,T} 2 R!H u0 {1,T} @@ -15532,7 +15532,7 @@ entry( index = 1048, label = "CtJ_Ct", - group = + group = """ 1 *3 Ct u1 p0 {2,T} 2 Ct u0 {1,T} @@ -15543,7 +15543,7 @@ entry( index = 1049, label = "CtJ_N3t", - group = + group = """ 1 *3 Ct u1 p0 {2,T} 2 N3t u0 {1,T} @@ -15554,7 +15554,7 @@ entry( index = 1050, label = "C2b", - group = + group = """ 1 *3 C u1 p0 {2,T} 2 C u1 {1,T} @@ -15565,7 +15565,7 @@ entry( index = 1051, label = "C=SJ", - group = + group = """ 1 *3 CS u1 p0 {2,S} 2 R u0 {1,S} @@ -15576,7 +15576,7 @@ entry( index = 1052, label = "C=SJ-H", - group = + group = """ 1 *3 CS u1 p0 {2,S} 2 H u0 {1,S} @@ -15587,7 +15587,7 @@ entry( index = 1053, label = "C=SJ-Cs", - group = + group = """ 1 *3 CS u1 p0 {2,S} 2 Cs u0 {1,S} @@ -15598,7 +15598,7 @@ entry( index = 1054, label = "C=SJ-Ct", - group = + group = """ 1 *3 CS u1 p0 {2,S} 2 Ct u0 {1,S} @@ -15609,7 +15609,7 @@ entry( index = 1055, label = "C=SJ-Cb", - group = + group = """ 1 *3 CS u1 p0 {2,S} 2 Cb u0 {1,S} @@ -15620,7 +15620,7 @@ entry( index = 1056, label = "C=SJ-CO", - group = + group = """ 1 *3 CS u1 p0 {2,S} 2 CO u0 {1,S} @@ -15631,7 +15631,7 @@ entry( index = 1057, label = "C=SJ-O2s", - group = + group = """ 1 *3 CS u1 p0 {2,S} 2 O2s u0 {1,S} @@ -15642,7 +15642,7 @@ entry( index = 1058, label = "C=SJ-S2s", - group = + group = """ 1 *3 CS u1 p0 {2,S} 2 S2s u0 {1,S} @@ -15653,7 +15653,7 @@ entry( index = 1059, label = "C=SJ-Cd", - group = + group = """ 1 *3 CS u1 p0 {2,S} 2 Cd u0 {1,S} {3,D} @@ -15665,7 +15665,7 @@ entry( index = 1060, label = "C=SJ-C=S", - group = + group = """ 1 *3 CS u1 p0 {2,S} 2 CS u0 {1,S} @@ -15676,7 +15676,7 @@ entry( index = 1061, label = "CO_rad", - group = + group = """ 1 *3 C u1 p0 {2,D} {3,S} 2 O u0 {1,D} @@ -15688,7 +15688,7 @@ entry( index = 1062, label = "CO_pri_rad", - group = + group = """ 1 *3 C u1 p0 {2,D} {3,S} 2 O u0 {1,D} @@ -15700,7 +15700,7 @@ entry( index = 1063, label = "CO_sec_rad", - group = + group = """ 1 *3 C u1 p0 {2,D} {3,S} 2 O u0 {1,D} @@ -15712,7 +15712,7 @@ entry( index = 1064, label = "CO_rad/NonDe", - group = + group = """ 1 *3 C u1 p0 {2,D} {3,S} 2 O u0 {1,D} @@ -15724,7 +15724,7 @@ entry( index = 1065, label = "CO_rad/OneDe", - group = + group = """ 1 *3 C u1 p0 {2,D} {3,S} 2 O u0 {1,D} @@ -15736,7 +15736,7 @@ entry( index = 1066, label = "CsJ", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 R u0 {1,S} @@ -15749,7 +15749,7 @@ entry( index = 1067, label = "CsJ-HHH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -15762,7 +15762,7 @@ entry( index = 1068, label = "CsJ-CsHH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} @@ -15775,7 +15775,7 @@ entry( index = 1069, label = "CsJ-CsCsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} @@ -15788,7 +15788,7 @@ entry( index = 1070, label = "CsJ-CsCsCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} @@ -15801,7 +15801,7 @@ entry( index = 1071, label = "CsJ-OsHH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} @@ -15814,7 +15814,7 @@ entry( index = 1072, label = "CsJ-OsCsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} @@ -15827,7 +15827,7 @@ entry( index = 1073, label = "CsJ-OsCsCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} @@ -15840,7 +15840,7 @@ entry( index = 1074, label = "CsJ-OsOsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} @@ -15853,7 +15853,7 @@ entry( index = 1075, label = "CsJ-OsOsCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} @@ -15866,7 +15866,7 @@ entry( index = 1076, label = "CsJ-OsOsOs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} @@ -15879,7 +15879,7 @@ entry( index = 1077, label = "CsJ-SsHH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 S2s u0 {1,S} @@ -15892,7 +15892,7 @@ entry( index = 1078, label = "CsJ-SsCsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 S2s u0 {1,S} @@ -15905,7 +15905,7 @@ entry( index = 1079, label = "CsJ-SsCsCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 S2s u0 {1,S} @@ -15918,7 +15918,7 @@ entry( index = 1080, label = "CsJ-SsSsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 S2s u0 {1,S} @@ -15931,7 +15931,7 @@ entry( index = 1081, label = "CsJ-SsSsCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 S2s u0 {1,S} @@ -15944,7 +15944,7 @@ entry( index = 1082, label = "CsJ-SsSsSs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 S2s u0 {1,S} @@ -15957,7 +15957,7 @@ entry( index = 1083, label = "CsJ-NsHH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -15970,7 +15970,7 @@ entry( index = 1084, label = "CsJ-NsCsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -15983,7 +15983,7 @@ entry( index = 1085, label = "CsJ-OneDe", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -15996,7 +15996,7 @@ entry( index = 1086, label = "CsJ-OneDeHH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16009,7 +16009,7 @@ entry( index = 1087, label = "CsJ-CtHH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -16022,7 +16022,7 @@ entry( index = 1088, label = "CsJ-CbHH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -16035,7 +16035,7 @@ entry( index = 1089, label = "CsJ-COHH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} @@ -16048,7 +16048,7 @@ entry( index = 1090, label = "CsJ-CdHH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -16062,7 +16062,7 @@ entry( index = 1091, label = "CsJ-(CdC)HH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} {6,S} @@ -16077,7 +16077,7 @@ entry( index = 1092, label = "CsJ-C=SHH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 CS u0 {1,S} @@ -16090,7 +16090,7 @@ entry( index = 1093, label = "CsJ-OneDeCsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16103,7 +16103,7 @@ entry( index = 1094, label = "CsJ-CtCsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -16116,7 +16116,7 @@ entry( index = 1095, label = "CsJ-CbCsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -16129,7 +16129,7 @@ entry( index = 1096, label = "CsJ-COCsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} @@ -16142,7 +16142,7 @@ entry( index = 1097, label = "CsJ-CdCsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -16156,7 +16156,7 @@ entry( index = 1098, label = "CsJ-C=SCsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 CS u0 {1,S} @@ -16169,7 +16169,7 @@ entry( index = 1099, label = "CsJ-OneDeOsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16182,7 +16182,7 @@ entry( index = 1100, label = "CsJ-OneDeSsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16195,7 +16195,7 @@ entry( index = 1101, label = "CsJ-OneDeCsCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16208,7 +16208,7 @@ entry( index = 1102, label = "CsJ-CtCsCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -16221,7 +16221,7 @@ entry( index = 1103, label = "CsJ-CbCsCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -16234,7 +16234,7 @@ entry( index = 1104, label = "CsJ-COCsCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} @@ -16247,7 +16247,7 @@ entry( index = 1105, label = "CsJ-CdCsCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -16261,7 +16261,7 @@ entry( index = 1106, label = "CsJ-C=SCsCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 CS u0 {1,S} @@ -16274,7 +16274,7 @@ entry( index = 1107, label = "CsJ-OneDeOsCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16287,7 +16287,7 @@ entry( index = 1108, label = "CsJ-OneDeSsCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16300,7 +16300,7 @@ entry( index = 1109, label = "CsJ-OneDeOsOs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16313,7 +16313,7 @@ entry( index = 1110, label = "CsJ-OneDeOsSs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16326,7 +16326,7 @@ entry( index = 1111, label = "CsJ-OneDeSsSs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16339,7 +16339,7 @@ entry( index = 1112, label = "CsJ-OneDeNsH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -16352,7 +16352,7 @@ entry( index = 1113, label = "CsJ-OneDeNsCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16365,7 +16365,7 @@ entry( index = 1114, label = "CsJ-TwoDe", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16378,7 +16378,7 @@ entry( index = 1115, label = "CsJ-TwoDeH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16391,7 +16391,7 @@ entry( index = 1116, label = "CsJ-CtCtH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -16404,7 +16404,7 @@ entry( index = 1117, label = "CsJ-CtCbH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -16417,7 +16417,7 @@ entry( index = 1118, label = "CsJ-CtCOH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -16430,7 +16430,7 @@ entry( index = 1119, label = "CsJ-CbCbH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -16443,7 +16443,7 @@ entry( index = 1120, label = "CsJ-CbCOH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -16456,7 +16456,7 @@ entry( index = 1121, label = "CsJ-COCOH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} @@ -16469,7 +16469,7 @@ entry( index = 1122, label = "CsJ-CdCtH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -16483,7 +16483,7 @@ entry( index = 1123, label = "CsJ-CdCbH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -16497,7 +16497,7 @@ entry( index = 1124, label = "CsJ-CdCOH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -16511,7 +16511,7 @@ entry( index = 1125, label = "CsJ-CtC=SH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -16524,7 +16524,7 @@ entry( index = 1126, label = "CsJ-CbC=SH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -16537,7 +16537,7 @@ entry( index = 1127, label = "CsJ-COC=SH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} @@ -16550,7 +16550,7 @@ entry( index = 1128, label = "CsJ-CdCdH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -16565,7 +16565,7 @@ entry( index = 1129, label = "CsJ-CdC=SH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -16579,7 +16579,7 @@ entry( index = 1130, label = "CsJ-C=SC=SH", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 CS u0 {1,S} @@ -16592,7 +16592,7 @@ entry( index = 1131, label = "CsJ-TwoDeCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16605,7 +16605,7 @@ entry( index = 1132, label = "CsJ-CtCtCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -16618,7 +16618,7 @@ entry( index = 1133, label = "CsJ-CtCbCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -16631,7 +16631,7 @@ entry( index = 1134, label = "CsJ-CtCOCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -16644,7 +16644,7 @@ entry( index = 1135, label = "CsJ-CbCbCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -16657,7 +16657,7 @@ entry( index = 1136, label = "CsJ-CbCOCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -16670,7 +16670,7 @@ entry( index = 1137, label = "CsJ-COCOCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} @@ -16683,7 +16683,7 @@ entry( index = 1138, label = "CsJ-CdCtCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -16697,7 +16697,7 @@ entry( index = 1139, label = "CsJ-CdCbCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -16711,7 +16711,7 @@ entry( index = 1140, label = "CsJ-CdCOCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -16725,7 +16725,7 @@ entry( index = 1141, label = "CsJ-CtC=SCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -16738,7 +16738,7 @@ entry( index = 1142, label = "CsJ-CbC=SCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -16751,7 +16751,7 @@ entry( index = 1143, label = "CsJ-COC=SCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} @@ -16764,7 +16764,7 @@ entry( index = 1144, label = "CsJ-CdCdCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -16779,7 +16779,7 @@ entry( index = 1145, label = "CsJ-CdC=SCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -16793,7 +16793,7 @@ entry( index = 1146, label = "CsJ-C=SC=SCs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 CS u0 {1,S} @@ -16806,7 +16806,7 @@ entry( index = 1147, label = "CsJ-TwoDeOs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16819,7 +16819,7 @@ entry( index = 1148, label = "CsJ-TwoDeSs", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16832,7 +16832,7 @@ entry( index = 1149, label = "CsJ-ThreeDe", - group = + group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -16845,7 +16845,7 @@ entry( index = 1150, label = "CdsJ=Cdd", - group = + group = """ 1 *3 C u1 p0 {2,D} {3,S} 2 C u0 {1,D} {4,D} @@ -16858,7 +16858,7 @@ entry( index = 1151, label = "CdsJ", - group = + group = """ 1 C u0 {2,D} {3,S} {4,S} 2 *3 C u1 p0 {1,D} {5,S} @@ -16872,7 +16872,7 @@ entry( index = 1152, label = "CdsJ-H", - group = + group = """ 1 C u0 {2,D} {3,S} {4,S} 2 *3 C u1 p0 {1,D} {5,S} @@ -16886,7 +16886,7 @@ entry( index = 1153, label = "CdsJ-(CdCb)H", - group = + group = """ 1 *3 Cd u1 p0 {2,D} {3,S} 2 Cd u0 {1,D} {4,S} {5,S} @@ -16900,7 +16900,7 @@ entry( index = 1154, label = "CdsJ-Cs", - group = + group = """ 1 C u0 {2,D} {3,S} {4,S} 2 *3 C u1 p0 {1,D} {5,S} @@ -16914,7 +16914,7 @@ entry( index = 1155, label = "CdsJ-Ct", - group = + group = """ 1 C u0 {2,D} {3,S} {4,S} 2 *3 C u1 p0 {1,D} {5,S} @@ -16928,7 +16928,7 @@ entry( index = 1156, label = "CdsJ-Cb", - group = + group = """ 1 C u0 {2,D} {3,S} {4,S} 2 *3 C u1 p0 {1,D} {5,S} @@ -16942,7 +16942,7 @@ entry( index = 1157, label = "CdsJ-CO", - group = + group = """ 1 C u0 {2,D} {3,S} {4,S} 2 *3 C u1 p0 {1,D} {5,S} @@ -16956,7 +16956,7 @@ entry( index = 1158, label = "CdsJ-O2s", - group = + group = """ 1 *3 C u1 p0 {2,D} {3,S} 2 C u0 {1,D} {4,S} {5,S} @@ -16970,7 +16970,7 @@ entry( index = 1159, label = "CdsJ-S2s", - group = + group = """ 1 *3 C u1 p0 {2,D} {3,S} 2 C u0 {1,D} {4,S} {5,S} @@ -16984,7 +16984,7 @@ entry( index = 1160, label = "CdsJ-Cd", - group = + group = """ 1 C u0 {2,D} {4,S} {5,S} 2 *3 C u1 p0 {1,D} {3,S} @@ -16999,7 +16999,7 @@ entry( index = 1161, label = "CdsJ-C=S", - group = + group = """ 1 C u0 {2,D} {3,S} {4,S} 2 *3 C u1 p0 {1,D} {5,S} @@ -17020,7 +17020,7 @@ entry( index = 1163, label = "OJ_pri", - group = + group = """ 1 *3 O u1 {2,S} 2 H u0 {1,S} @@ -17031,7 +17031,7 @@ entry( index = 1164, label = "OJ_sec", - group = + group = """ 1 *3 O u1 {2,S} 2 R!H u0 {1,S} @@ -17042,7 +17042,7 @@ entry( index = 1165, label = "OJ-NonDe", - group = + group = """ 1 *3 O u1 {2,S} 2 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} @@ -17053,7 +17053,7 @@ entry( index = 1166, label = "O_rad/NonDe", - group = + group = """ 1 *3 O u1 {2,S} 2 [Cs,O2s,S2s] u0 {1,S} @@ -17064,7 +17064,7 @@ entry( index = 1167, label = "OJ-Cs", - group = + group = """ 1 *3 O u1 {2,S} 2 Cs u0 {1,S} @@ -17075,7 +17075,7 @@ entry( index = 1168, label = "OJ-O2s", - group = + group = """ 1 *3 O u1 {2,S} 2 O2s u0 {1,S} @@ -17086,7 +17086,7 @@ entry( index = 1169, label = "OJ-Ns", - group = + group = """ 1 *3 O u1 {2,S} 2 [N3s,N5sc] u0 {1,S} @@ -17097,7 +17097,7 @@ entry( index = 1170, label = "OJ-OneDe", - group = + group = """ 1 *3 O u1 {2,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -17108,7 +17108,7 @@ entry( index = 1171, label = "O_rad/OneDe", - group = + group = """ 1 *3 O u1 {2,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -17119,7 +17119,7 @@ entry( index = 1172, label = "OJ-OneDeN", - group = + group = """ 1 *3 O u1 {2,S} 2 [N3d,N5dc] u0 {1,S} @@ -17130,7 +17130,7 @@ entry( index = 1173, label = "OJ-NO", - group = + group = """ 1 *3 O u1 {2,S} 2 [N3d,N5dc] u0 {1,S} {3,D} @@ -17142,7 +17142,7 @@ entry( index = 1174, label = "O2b", - group = + group = """ 1 *3 O u1 {2,S} 2 O u1 {1,S} @@ -17153,7 +17153,7 @@ entry( index = 1175, label = "SJ", - group = + group = """ 1 *3 S u1 """, @@ -17163,7 +17163,7 @@ entry( index = 1176, label = "SsJ", - group = + group = """ 1 *3 S2s u1 p2 {2,S} 2 R u0 {1,S} @@ -17174,7 +17174,7 @@ entry( index = 1177, label = "SsJ-H", - group = + group = """ 1 *3 S2s u1 p2 {2,S} 2 H u0 {1,S} @@ -17185,7 +17185,7 @@ entry( index = 1178, label = "SsJ-Cs", - group = + group = """ 1 *3 S2s u1 p2 {2,S} 2 Cs u0 {1,S} @@ -17196,7 +17196,7 @@ entry( index = 1179, label = "SsJ-S2s", - group = + group = """ 1 *3 S2s u1 p2 {2,S} 2 S2s u0 p2 {1,S} @@ -17207,7 +17207,7 @@ entry( index = 1180, label = "SsJ-OneDe", - group = + group = """ 1 *3 S2s u1 p2 {2,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -17218,7 +17218,7 @@ entry( index = 1181, label = "SsJ-Ct", - group = + group = """ 1 *3 S2s u1 p2 {2,S} 2 Ct u0 {1,S} @@ -17229,7 +17229,7 @@ entry( index = 1182, label = "SsJ-Cb", - group = + group = """ 1 *3 S2s u1 p2 {2,S} 2 Cb u0 {1,S} @@ -17240,7 +17240,7 @@ entry( index = 1183, label = "SsJ-CO", - group = + group = """ 1 *3 S2s u1 p2 {2,S} 2 CO u0 {1,S} @@ -17251,7 +17251,7 @@ entry( index = 1184, label = "SsJ-Cd", - group = + group = """ 1 Cd u0 {2,S} {3,D} 2 *3 S2s u1 p2 {1,S} @@ -17263,7 +17263,7 @@ entry( index = 1185, label = "SsJ-C=S", - group = + group = """ 1 *3 S2s u1 p2 {2,S} 2 CS u0 {1,S} @@ -17274,7 +17274,7 @@ entry( index = 1186, label = "NJ", - group = + group = """ 1 *3 N u1 """, @@ -17284,7 +17284,7 @@ entry( index = 1187, label = "N3J", - group = + group = """ 1 *3 [N3s,N3d] u1 """, @@ -17294,7 +17294,7 @@ entry( index = 1188, label = "N3sJ", - group = + group = """ 1 *3 N3s u1 """, @@ -17304,7 +17304,7 @@ entry( index = 1189, label = "NH2J", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 H u0 {1,S} @@ -17316,7 +17316,7 @@ entry( index = 1190, label = "N3sJ-NonDeH", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 [O2s,S2s,N3s,N5sc,Cs] u0 {1,S} @@ -17328,7 +17328,7 @@ entry( index = 1191, label = "N3sJ-CsH", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 Cs u0 {1,S} @@ -17340,7 +17340,7 @@ entry( index = 1192, label = "N3sJ-OsH", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 O2s u0 {1,S} @@ -17352,7 +17352,7 @@ entry( index = 1193, label = "N3sJ-NsH", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 [N3s,N5sc] u0 {1,S} @@ -17364,7 +17364,7 @@ entry( index = 1194, label = "N3sJ-NonDe2", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 [O2s,Cs,N3s,N5sc,S2s] u0 {1,S} @@ -17376,7 +17376,7 @@ entry( index = 1195, label = "N3sJ-OneDeH", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -17388,7 +17388,7 @@ entry( index = 1196, label = "N3sJ-OneDeCs", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -17400,7 +17400,7 @@ entry( index = 1197, label = "N3sJ-TwoDe", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} @@ -17412,7 +17412,7 @@ entry( index = 1198, label = "N3dJ", - group = + group = """ 1 *3 N3d u1 """, @@ -17422,7 +17422,7 @@ entry( index = 1199, label = "N3dJ_C", - group = + group = """ 1 *3 N3d u1 {2,D} 2 C u0 {1,D} @@ -17433,7 +17433,7 @@ entry( index = 1200, label = "N3dJ_O", - group = + group = """ 1 *3 N3d u1 {2,D} 2 O2d u0 {1,D} @@ -17444,7 +17444,7 @@ entry( index = 1201, label = "N3dJ_N", - group = + group = """ 1 *3 N3d u1 {2,D} 2 N u0 {1,D} @@ -17455,7 +17455,7 @@ entry( index = 1202, label = "Cb-naphthalene_Cb-naphthalene", - group = + group = """ 1 *1 Cbf u0 {2,B} {3,B} {5,B} 2 *2 Cbf u0 {1,B} {4,B} {6,B} @@ -17472,7 +17472,7 @@ entry( index = 1203, label = "Cb-indane_Cb-indane", - group = + group = """ 1 *1 Cb u0 {2,B} {3,B} {5,[S,B]} 2 *2 Cb u0 {1,B} {4,B} {6,[S,B]} @@ -17488,7 +17488,7 @@ entry( index = 1204, label = "Cb-tetralin_Cb-tetralin", - group = + group = """ 1 *1 [Cb,Cbf] u0 {2,B} {3,B} {5,[S,B]} 2 *2 [Cb,Cbf] u0 {1,B} {4,B} {6,[S,B]} @@ -17505,7 +17505,7 @@ entry( index = 1205, label = "Cds-CsH_Cds-CbH-indene", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -17521,7 +17521,7 @@ entry( index = 1206, label = "Cds-CsH_Cds-CbH-dihydronaphthalene", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -17539,7 +17539,7 @@ entry( index = 1207, label = "Cds-CsH_Cds-CbCs-dihydronaphthalene", - group = + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} @@ -17556,7 +17556,7 @@ entry( index = 1208, label = "Cb-H-Ortho_Cb-C-fused", - group = + group = """ 1 *1 Cb u0 {2,B} {3,S} 2 *2 Cb u0 {1,B} {4,S} {5,B} @@ -17570,7 +17570,7 @@ entry( index = 1209, label = "Cb-H-Para_Cb-H-fused", - group = + group = """ 1 *1 Cb u0 {2,B} {7,S} {9,B} 2 *2 Cb u0 {1,B} {4,B} {6,S} @@ -17590,7 +17590,7 @@ entry( index = 1210, label = "Cb-H_Cb-CbfH", - group = + group = """ 1 *1 Cb u0 {2,B} {3,S} 2 *2 Cb u0 {1,B} {4,S} {5,B} @@ -17604,7 +17604,7 @@ entry( index = 1211, label = "Cb-R!H_Cbf-R!H", - group = + group = """ 1 *1 [Cb,Cbf] u0 {2,B} {3,B} {5,[S,B]} 2 *2 Cbf u0 {1,B} {4,B} {6,[S,B]} @@ -18846,15 +18846,30 @@ forbidden( label = "O2d", - group = + group = """ 1 *1 O u0 {2,D} 2 *2 O u0 {1,D} """, shortDesc = u"""""", - longDesc = + longDesc = u""" """, ) +forbidden( + label = "carbonate", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 O u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) diff --git a/input/kinetics/families/R_Recombination/groups.py b/input/kinetics/families/R_Recombination/groups.py index 4ba03d9175..57c9859a4c 100644 --- a/input/kinetics/families/R_Recombination/groups.py +++ b/input/kinetics/families/R_Recombination/groups.py @@ -26,7 +26,7 @@ entry( index = 0, label = "Root", - group = + group = """ 1 * R u1 2 * R u1 @@ -37,7 +37,7 @@ entry( index = 1, label = "Root_1R->H", - group = + group = """ 1 * H u1 2 * R u1 @@ -48,7 +48,7 @@ entry( index = 2, label = "Root_1R->H_2R->S", - group = + group = """ 1 * H u1 2 * S u1 @@ -59,7 +59,7 @@ entry( index = 3, label = "Root_1R->H_2R->S_Ext-2S-R", - group = + group = """ 1 * H u1 2 * S u1 r0 {3,[S,D,T,B]} @@ -71,7 +71,7 @@ entry( index = 4, label = "Root_1R->H_N-2R->S", - group = + group = """ 1 * H u1 2 * [O,H,C,N] u1 @@ -82,7 +82,7 @@ entry( index = 5, label = "Root_1R->H_N-2R->S_2CHNO->H", - group = + group = """ 1 * H u1 2 * H u1 @@ -93,7 +93,7 @@ entry( index = 6, label = "Root_1R->H_N-2R->S_N-2CHNO->H", - group = + group = """ 1 * H u1 2 * [O,N,C] u1 @@ -104,7 +104,7 @@ entry( index = 7, label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing", - group = + group = """ 1 * H u1 2 * C u1 r1 @@ -115,7 +115,7 @@ entry( index = 8, label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H", - group = + group = """ 1 * H u1 2 * C u1 r1 {3,[S,D,T,B]} @@ -129,7 +129,7 @@ entry( index = 9, label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO", - group = + group = """ 1 * H u1 2 * C u1 r1 {3,[S,D,T,B]} {6,[S,D,T,B]} @@ -145,7 +145,7 @@ entry( index = 10, label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_Sp-5R!H-=4R!H", - group = + group = """ 1 * H u1 r0 2 * C u1 r1 {3,S} {6,S} @@ -161,7 +161,7 @@ entry( index = 11, label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_N-Sp-5R!H-=4R!H", - group = + group = """ 1 * H u1 2 * C u1 r1 {3,[S,D,T,B]} {6,[S,D,T,B]} @@ -177,7 +177,7 @@ entry( index = 12, label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_N-Sp-5R!H-=4R!H_Ext-3R!H-R", - group = + group = """ 1 * H u1 2 * C u1 r1 {3,[S,D,T,B]} {6,[S,D,T,B]} @@ -194,7 +194,7 @@ entry( index = 13, label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-3R!H-R", - group = + group = """ 1 * H u1 2 * C u1 r1 {3,S} @@ -209,7 +209,7 @@ entry( index = 14, label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H", - group = + group = """ 1 * H u1 2 * C u1 r1 {3,[S,D,T,B]} @@ -223,7 +223,7 @@ entry( index = 15, label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-5R!H-R", - group = + group = """ 1 * H u1 2 * C u1 r1 {3,S} @@ -239,7 +239,7 @@ entry( index = 16, label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-5R!H-R_Ext-2CNO-R", - group = + group = """ 1 * H u1 2 * C u1 r1 {3,S} {8,[S,D,T,B]} @@ -256,7 +256,7 @@ entry( index = 17, label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-3R!H-R", - group = + group = """ 1 * H u1 2 * C u1 r1 {3,[S,D,T,B]} @@ -271,7 +271,7 @@ entry( index = 18, label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R", - group = + group = """ 1 * H u1 2 * C u1 r1 {3,[S,D,T,B]} {7,[S,D,T,B]} @@ -287,7 +287,7 @@ entry( index = 19, label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R_Sp-3R!H-=2CNO", - group = + group = """ 1 * H u1 2 * C u1 r1 {3,B} {7,[S,D,T,B]} @@ -303,7 +303,7 @@ entry( index = 20, label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R_N-Sp-3R!H-=2CNO", - group = + group = """ 1 * H u1 2 * C u1 r1 {3,S} {7,[S,D,T,B]} @@ -319,7 +319,7 @@ entry( index = 21, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing", - group = + group = """ 1 * H u1 2 * [O,N,C] u1 r0 @@ -330,7 +330,7 @@ entry( index = 22, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R", - group = + group = """ 1 * H u1 2 * [O,N,C] u1 r0 {3,[S,D,T,B]} @@ -342,7 +342,7 @@ entry( index = 23, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO", - group = + group = """ 1 * H u1 2 * [O,N,C] u1 r0 {3,D} @@ -354,7 +354,7 @@ entry( index = 24, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O", - group = + group = """ 1 * H u1 2 * [O,N,C] u1 r0 {3,D} @@ -366,7 +366,7 @@ entry( index = 25, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O", - group = + group = """ 1 * H u1 2 * [O,N,C] u1 r0 {3,D} @@ -378,7 +378,7 @@ entry( index = 26, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-2CNO-R", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,D} {4,S} @@ -391,7 +391,7 @@ entry( index = 27, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-2CNO-R_Ext-3CS-R", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,D} {4,S} @@ -405,7 +405,7 @@ entry( index = 28, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R", - group = + group = """ 1 * H u1 2 * [O,N,C] u1 r0 {3,D} @@ -418,7 +418,7 @@ entry( index = 29, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R_2CNO->N", - group = + group = """ 1 * H u1 r0 2 * N u1 r0 {3,D} @@ -431,7 +431,7 @@ entry( index = 30, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R_N-2CNO->N", - group = + group = """ 1 * H u1 r0 2 * C u1 r0 {3,D} @@ -444,7 +444,7 @@ entry( index = 31, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO", - group = + group = """ 1 * H u1 2 * [O,N,C] u1 r0 {3,[B,S,T]} @@ -456,7 +456,7 @@ entry( index = 32, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O", - group = + group = """ 1 * H u1 2 * O u1 r0 {3,S} @@ -468,7 +468,7 @@ entry( index = 33, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O", - group = + group = """ 1 * H u1 r0 2 * O u1 r0 {3,S} @@ -480,7 +480,7 @@ entry( index = 34, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O", - group = + group = """ 1 * H u1 r0 2 * O u1 r0 {3,S} @@ -492,7 +492,7 @@ entry( index = 35, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,[B,S,T]} @@ -504,7 +504,7 @@ entry( index = 36, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,S} {4,S} @@ -517,7 +517,7 @@ entry( index = 37, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-2CN-R", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,S} {4,S} {5,[S,D,T,B]} @@ -531,7 +531,7 @@ entry( index = 38, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-2CN-R_Ext-5R!H-R_Ext-3R!H-R", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,S} {4,S} {5,[S,D,T,B]} @@ -547,7 +547,7 @@ entry( index = 39, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-3R!H-R", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,S} {4,S} @@ -561,7 +561,7 @@ entry( index = 40, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-3R!H-R_Ext-4R!H-R", - group = + group = """ 1 * H u1 r0 2 * C u1 r0 {3,S} {4,S} @@ -576,7 +576,7 @@ entry( index = 41, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,[B,S,T]} @@ -588,7 +588,7 @@ entry( index = 42, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,S} @@ -600,7 +600,7 @@ entry( index = 43, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,S} @@ -613,7 +613,7 @@ entry( index = 44, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,S} @@ -626,7 +626,7 @@ entry( index = 45, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,S} @@ -639,7 +639,7 @@ entry( index = 46, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H", - group = + group = """ 1 * H u1 r0 2 * C u1 r0 {3,S} @@ -654,7 +654,7 @@ entry( index = 47, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H", - group = + group = """ 1 * H u1 r0 2 * C u1 r0 {3,S} @@ -669,7 +669,7 @@ entry( index = 48, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,S} @@ -682,7 +682,7 @@ entry( index = 49, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,S} @@ -695,7 +695,7 @@ entry( index = 50, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,S} @@ -708,7 +708,7 @@ entry( index = 51, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,S} @@ -721,7 +721,7 @@ entry( index = 52, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_3C-inRing", - group = + group = """ 1 * H u1 r0 2 * C u1 r0 {3,S} @@ -734,7 +734,7 @@ entry( index = 53, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,S} @@ -747,7 +747,7 @@ entry( index = 54, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing_Ext-4R!H-R", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,S} @@ -761,7 +761,7 @@ entry( index = 55, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_N-Sp-3C-2CN", - group = + group = """ 1 * H u1 r0 2 * C u1 r0 {3,T} @@ -773,7 +773,7 @@ entry( index = 56, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_N-3R!H->C", - group = + group = """ 1 * H u1 2 * C u1 r0 {3,[B,S,T]} @@ -785,7 +785,7 @@ entry( index = 57, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_2CNO->O", - group = + group = """ 1 * H u1 2 * O u1 r0 @@ -796,7 +796,7 @@ entry( index = 58, label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O", - group = + group = """ 1 * H u1 r0 2 * C u1 r0 @@ -807,7 +807,7 @@ entry( index = 59, label = "Root_N-1R->H", - group = + group = """ 1 * [O,S,C,N] u1 2 * R u1 @@ -818,7 +818,7 @@ entry( index = 60, label = "Root_N-1R->H_1CNOS->N", - group = + group = """ 1 * N u1 2 * R u1 @@ -829,7 +829,7 @@ entry( index = 61, label = "Root_N-1R->H_1CNOS->N_Ext-2R-R", - group = + group = """ 1 * N u1 2 * R u1 {3,[S,D,T,B]} @@ -841,7 +841,7 @@ entry( index = 62, label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0", - group = + group = """ 1 * N u1 2 * R u1 {3,[S,D,T,B]} @@ -853,7 +853,7 @@ entry( index = 63, label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_2R->C", - group = + group = """ 1 * N u1 r0 2 * C u1 r0 {3,[S,D,T,B]} @@ -865,7 +865,7 @@ entry( index = 64, label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C", - group = + group = """ 1 * N u1 2 * [O,N] u1 {3,S} @@ -877,7 +877,7 @@ entry( index = 65, label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C", - group = + group = """ 1 * N u1 2 * [O,N] u1 {3,S} @@ -889,7 +889,7 @@ entry( index = 66, label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C_Ext-1N-R", - group = + group = """ 1 * N u1 r0 {4,[S,D,T,B]} 2 * [O,N] u1 r0 {3,S} @@ -902,7 +902,7 @@ entry( index = 67, label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C", - group = + group = """ 1 * N u1 2 * [O,N] u1 {3,S} @@ -914,7 +914,7 @@ entry( index = 68, label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R", - group = + group = """ 1 * N u1 {4,[S,D]} 2 * [O,N] u1 {3,S} @@ -927,7 +927,7 @@ entry( index = 69, label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->O", - group = + group = """ 1 * N u1 {4,[S,D]} 2 * O u1 {3,S} @@ -940,7 +940,7 @@ entry( index = 70, label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_N-2NO->O", - group = + group = """ 1 * N u1 {4,[S,D]} 2 * N u1 {3,S} @@ -953,7 +953,7 @@ entry( index = 71, label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_N-3R!H-u0", - group = + group = """ 1 * N u1 2 * O u1 {3,S} @@ -965,7 +965,7 @@ entry( index = 72, label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_N-3R!H-u0_Ext-1N-R", - group = + group = """ 1 * N u1 r0 {4,[S,D,T,B]} 2 * O u1 r0 {3,S} @@ -978,7 +978,7 @@ entry( index = 73, label = "Root_N-1R->H_1CNOS->N_Ext-1N-R", - group = + group = """ 1 * N u1 {3,[S,D,T,B]} 2 * R u1 @@ -990,7 +990,7 @@ entry( index = 74, label = "Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R", - group = + group = """ 1 * N u1 {3,[S,D,T,B]} {4,[S,D,T,B]} 2 * R u1 @@ -1003,7 +1003,7 @@ entry( index = 75, label = "Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R_2R->C", - group = + group = """ 1 * N u1 {3,[S,D,T,B]} {4,[S,D,T,B]} 2 * C u1 @@ -1016,7 +1016,7 @@ entry( index = 76, label = "Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R_N-2R->C", - group = + group = """ 1 * N u1 r0 {3,[S,D,T,B]} {4,[S,D,T,B]} 2 * O u1 r0 @@ -1029,7 +1029,7 @@ entry( index = 77, label = "Root_N-1R->H_N-1CNOS->N", - group = + group = """ 1 * [O,C,S] u1 2 * R u1 @@ -1040,7 +1040,7 @@ entry( index = 78, label = "Root_N-1R->H_N-1CNOS->N_1COS->O", - group = + group = """ 1 * O u1 2 * R u1 @@ -1051,7 +1051,7 @@ entry( index = 79, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * R u1 @@ -1063,7 +1063,7 @@ entry( index = 80, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * R u1 {4,[S,D,T,B]} @@ -1076,7 +1076,7 @@ entry( index = 81, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * C u1 {4,[S,D,T,B]} @@ -1090,7 +1090,7 @@ entry( index = 82, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * C u1 {4,[S,D,T,B]} {6,[S,D,T,B]} @@ -1105,7 +1105,7 @@ entry( index = 83, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-4R!H-R", - group = + group = """ 1 * O u1 r0 {3,[S,D,T,B]} 2 * C u1 {4,[S,D,T,B]} {6,[S,D,T,B]} @@ -1121,7 +1121,7 @@ entry( index = 84, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-5R!H-R_Ext-5R!H-R", - group = + group = """ 1 * O u1 r0 {3,S} 2 * C u1 {4,[S,D,T,B]} {6,[S,D,T,B]} @@ -1138,7 +1138,7 @@ entry( index = 85, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_2R-inRing", - group = + group = """ 1 * O u1 r0 {3,S} 2 * C u1 r1 {4,B} {6,B} @@ -1153,7 +1153,7 @@ entry( index = 86, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * C u1 r0 {4,[S,D,T,B]} {6,[S,D,T,B]} @@ -1168,7 +1168,7 @@ entry( index = 87, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * C u1 {4,S} @@ -1182,7 +1182,7 @@ entry( index = 88, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_Sp-5R!H-4R!H", - group = + group = """ 1 * O u1 r0 {3,S} 2 * C u1 {4,S} @@ -1196,7 +1196,7 @@ entry( index = 89, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * C u1 {4,S} @@ -1210,7 +1210,7 @@ entry( index = 90, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_4R!H-inRing", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * C u1 r0 {4,S} @@ -1224,7 +1224,7 @@ entry( index = 91, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_N-4R!H-inRing", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * C u1 r0 {4,S} @@ -1238,7 +1238,7 @@ entry( index = 92, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * C u1 r0 {4,[B,D]} @@ -1252,7 +1252,7 @@ entry( index = 93, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * C u1 {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -1266,7 +1266,7 @@ entry( index = 94, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_4R!H->O", - group = + group = """ 1 * O u1 r0 {3,S} 2 * C u1 {4,[S,D,T,B]} {5,S} @@ -1280,7 +1280,7 @@ entry( index = 95, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * C u1 {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -1294,7 +1294,7 @@ entry( index = 96, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R", - group = + group = """ 1 * O u1 {3,S} 2 * C u1 {4,[S,D,T,B]} {5,[S,D,T,B]} {6,[S,D,T,B]} @@ -1309,7 +1309,7 @@ entry( index = 97, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_3R!H->O", - group = + group = """ 1 * O u1 r0 {3,S} 2 * C u1 {4,[S,D,T,B]} {5,[S,D,T,B]} {6,[S,D,T,B]} @@ -1324,7 +1324,7 @@ entry( index = 98, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_N-3R!H->O", - group = + group = """ 1 * O u1 r0 {3,S} 2 * C u1 {4,[S,D,T,B]} {5,[S,D,T,B]} {6,[S,D,T,B]} @@ -1339,7 +1339,7 @@ entry( index = 99, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_3R!H->O", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * C u1 {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -1353,7 +1353,7 @@ entry( index = 100, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_N-3R!H->O", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * C u1 {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -1367,7 +1367,7 @@ entry( index = 101, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R", - group = + group = """ 1 * O u1 {3,S} 2 * R u1 {4,S} @@ -1380,7 +1380,7 @@ entry( index = 102, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_2R->C", - group = + group = """ 1 * O u1 r0 {3,S} 2 * C u1 r0 {4,S} @@ -1393,7 +1393,7 @@ entry( index = 103, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C", - group = + group = """ 1 * O u1 r0 {3,S} 2 * O u1 {4,S} @@ -1406,7 +1406,7 @@ entry( index = 104, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R", - group = + group = """ 1 * O u1 {3,S} 2 * C u1 {4,[B,D]} @@ -1419,7 +1419,7 @@ entry( index = 105, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_4R!H->O", - group = + group = """ 1 * O u1 r0 {3,S} 2 * C u1 {4,[B,D]} @@ -1432,7 +1432,7 @@ entry( index = 106, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_N-4R!H->O", - group = + group = """ 1 * O u1 r0 {3,S} 2 * C u1 {4,[B,D]} @@ -1445,7 +1445,7 @@ entry( index = 107, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C", - group = + group = """ 1 * O u1 {3,S} 2 * C u1 @@ -1457,7 +1457,7 @@ entry( index = 108, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_3R!H->O", - group = + group = """ 1 * O u1 r0 {3,S} 2 * C u1 r0 @@ -1469,7 +1469,7 @@ entry( index = 109, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O", - group = + group = """ 1 * O u1 r0 {3,S} 2 * C u1 @@ -1481,7 +1481,7 @@ entry( index = 110, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * [O,S] u1 @@ -1493,7 +1493,7 @@ entry( index = 111, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_3R!H->N", - group = + group = """ 1 * O u1 r0 {3,S} 2 * [O,S] u1 @@ -1505,7 +1505,7 @@ entry( index = 112, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * [O,S] u1 @@ -1517,7 +1517,7 @@ entry( index = 113, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * O u1 r0 @@ -1529,7 +1529,7 @@ entry( index = 114, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_N-2OS->O", - group = + group = """ 1 * O u1 {3,[S,D,T,B]} 2 * S u1 r0 @@ -1541,7 +1541,7 @@ entry( index = 115, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C", - group = + group = """ 1 * O u1 2 * C u1 @@ -1552,7 +1552,7 @@ entry( index = 116, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R", - group = + group = """ 1 * O u1 r0 2 * C u1 {3,[S,D,T,B]} @@ -1564,7 +1564,7 @@ entry( index = 117, label = "Root_N-1R->H_N-1CNOS->N_1COS->O_N-2R->C", - group = + group = """ 1 * O u1 2 * [O,S] u1 r0 @@ -1575,7 +1575,7 @@ entry( index = 118, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O", - group = + group = """ 1 * [C,S] u1 2 * R u1 @@ -1586,7 +1586,7 @@ entry( index = 119, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C", - group = + group = """ 1 * C u1 2 * R u1 @@ -1597,7 +1597,7 @@ entry( index = 120, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing", - group = + group = """ 1 * C u1 r1 2 * C u1 @@ -1608,7 +1608,7 @@ entry( index = 121, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C", - group = + group = """ 1 * C u1 r1 {3,S} 2 * C u1 @@ -1620,7 +1620,7 @@ entry( index = 122, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_2R-inRing", - group = + group = """ 1 * C u1 r1 {3,S} 2 * C u1 r1 @@ -1632,7 +1632,7 @@ entry( index = 123, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing", - group = + group = """ 1 * C u1 r1 {3,S} 2 * C u1 r0 @@ -1644,7 +1644,7 @@ entry( index = 124, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing_Ext-2R-R", - group = + group = """ 1 * C u1 r1 {3,S} 2 * C u1 r0 {4,[S,D,T,B]} @@ -1657,7 +1657,7 @@ entry( index = 125, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C", - group = + group = """ 1 * C u1 r1 {3,[B,D,T]} 2 * C u1 @@ -1669,7 +1669,7 @@ entry( index = 126, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R", - group = + group = """ 1 * C u1 r1 {3,[B,D,T]} 2 * C u1 {4,[S,D,T,B]} @@ -1682,7 +1682,7 @@ entry( index = 127, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_2R-inRing", - group = + group = """ 1 * C u1 r1 {3,B} 2 * C u1 r1 {4,[S,D,T,B]} @@ -1695,7 +1695,7 @@ entry( index = 128, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing", - group = + group = """ 1 * C u1 r1 {3,[B,D,T]} 2 * C u1 r0 {4,[S,D,T,B]} @@ -1708,7 +1708,7 @@ entry( index = 129, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_Sp-4R!H-2R", - group = + group = """ 1 * C u1 r1 {3,[B,D,T]} 2 * C u1 r0 {4,S} @@ -1721,7 +1721,7 @@ entry( index = 130, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_N-Sp-4R!H-2R", - group = + group = """ 1 * C u1 r1 {3,[B,D,T]} 2 * C u1 r0 {4,[B,D]} @@ -1734,7 +1734,7 @@ entry( index = 131, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing", - group = + group = """ 1 * C u1 r0 2 * R u1 @@ -1745,7 +1745,7 @@ entry( index = 132, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R", - group = + group = """ 1 * C u1 r0 2 * R u1 {3,[S,D,T,B]} @@ -1757,7 +1757,7 @@ entry( index = 133, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -1770,7 +1770,7 @@ entry( index = 134, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -1784,7 +1784,7 @@ entry( index = 135, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {6,[S,D,T,B]} 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -1799,7 +1799,7 @@ entry( index = 136, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C", - group = + group = """ 1 * C u1 r0 {6,[S,D,T,B]} 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -1814,7 +1814,7 @@ entry( index = 137, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {6,[S,D,T,B]} {7,[S,D,T,B]} 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -1830,7 +1830,7 @@ entry( index = 138, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {6,[S,D,T,B]} {7,[S,D,T,B]} {8,[S,D,T,B]} 2 * C u1 r0 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -1847,7 +1847,7 @@ entry( index = 139, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_7R!H->O", - group = + group = """ 1 * C u1 r0 {6,[S,D,T,B]} {7,[S,D,T,B]} 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -1863,7 +1863,7 @@ entry( index = 140, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_N-7R!H->O", - group = + group = """ 1 * C u1 r0 {6,[S,D,T,B]} {7,[S,D,T,B]} 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -1879,7 +1879,7 @@ entry( index = 141, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-6C-R", - group = + group = """ 1 * C u1 r0 {6,[S,D,T,B]} 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -1895,7 +1895,7 @@ entry( index = 142, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_N-6R!H->C", - group = + group = """ 1 * C u1 r0 {6,[S,D,T,B]} 2 * C u1 r0 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} @@ -1910,7 +1910,7 @@ entry( index = 143, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -1923,7 +1923,7 @@ entry( index = 144, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {5,[S,D,T,B]} 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -1937,7 +1937,7 @@ entry( index = 145, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C", - group = + group = """ 1 * C u1 r0 {5,[S,D,T,B]} 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -1951,7 +1951,7 @@ entry( index = 146, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {5,[S,D,T,B]} {6,[S,D,T,B]} 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -1966,7 +1966,7 @@ entry( index = 147, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_6R!H->C", - group = + group = """ 1 * C u1 r0 {5,[S,D,T,B]} {6,[S,D,T,B]} 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -1981,7 +1981,7 @@ entry( index = 148, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_N-6R!H->C", - group = + group = """ 1 * C u1 r0 {5,[S,D,T,B]} {6,[S,D,T,B]} 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -1996,7 +1996,7 @@ entry( index = 149, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_N-5R!H->C", - group = + group = """ 1 * C u1 r0 {5,[S,D,T,B]} 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -2010,7 +2010,7 @@ entry( index = 150, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -2023,7 +2023,7 @@ entry( index = 151, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-3C-R", - group = + group = """ 1 * C u1 r0 2 * C u1 r0 {3,S} {4,S} @@ -2037,7 +2037,7 @@ entry( index = 152, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {5,[S,D,T,B]} 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -2051,7 +2051,7 @@ entry( index = 153, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-5R!H-R", - group = + group = """ 1 * C u1 r0 {5,S} 2 * C u1 r0 {3,S} {4,S} @@ -2066,7 +2066,7 @@ entry( index = 154, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {5,[S,D,T,B]} {6,[S,D,T,B]} 2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} @@ -2081,7 +2081,7 @@ entry( index = 155, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,[S,D,T,B]} @@ -2094,7 +2094,7 @@ entry( index = 156, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,D} @@ -2107,7 +2107,7 @@ entry( index = 157, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {5,[S,D,T,B]} 2 * C u1 {3,D} @@ -2121,7 +2121,7 @@ entry( index = 158, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C", - group = + group = """ 1 * C u1 r0 {5,S} 2 * C u1 {3,D} @@ -2135,7 +2135,7 @@ entry( index = 159, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_5R!H-inRing", - group = + group = """ 1 * C u1 r0 {5,S} 2 * C u1 {3,D} @@ -2149,7 +2149,7 @@ entry( index = 160, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_N-5R!H-inRing", - group = + group = """ 1 * C u1 r0 {5,S} 2 * C u1 {3,D} @@ -2163,7 +2163,7 @@ entry( index = 161, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_N-Sp-5R!H-1C", - group = + group = """ 1 * C u1 r0 {5,[B,D,T]} 2 * C u1 r0 {3,D} @@ -2177,7 +2177,7 @@ entry( index = 162, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,[S,T]} @@ -2190,7 +2190,7 @@ entry( index = 163, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,[S,T]} @@ -2203,7 +2203,7 @@ entry( index = 164, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {5,S} 2 * C u1 {3,[S,T]} @@ -2217,7 +2217,7 @@ entry( index = 165, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R_Ext-5R!H-R", - group = + group = """ 1 * C u1 r0 {5,S} 2 * C u1 {3,[S,T]} @@ -2232,7 +2232,7 @@ entry( index = 166, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,S} @@ -2245,7 +2245,7 @@ entry( index = 167, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_3R!H-inRing", - group = + group = """ 1 * C u1 r0 2 * C u1 r0 {3,S} @@ -2258,7 +2258,7 @@ entry( index = 168, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_N-3R!H-inRing", - group = + group = """ 1 * C u1 r0 2 * C u1 r0 {3,S} @@ -2271,7 +2271,7 @@ entry( index = 169, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R", - group = + group = """ 1 * C u1 r0 2 * R u1 {3,S} @@ -2283,7 +2283,7 @@ entry( index = 170, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C", - group = + group = """ 1 * C u1 r0 2 * R u1 {3,S} @@ -2295,7 +2295,7 @@ entry( index = 171, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,S} @@ -2307,7 +2307,7 @@ entry( index = 172, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {4,[S,D,T,B]} 2 * C u1 {3,S} @@ -2320,7 +2320,7 @@ entry( index = 173, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_4R!H->C", - group = + group = """ 1 * C u1 r0 {4,S} 2 * C u1 r0 {3,S} @@ -2333,7 +2333,7 @@ entry( index = 174, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C", - group = + group = """ 1 * C u1 r0 {4,[S,D,T,B]} 2 * C u1 {3,S} @@ -2346,7 +2346,7 @@ entry( index = 175, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C", - group = + group = """ 1 * C u1 r0 2 * S u1 {3,S} @@ -2358,7 +2358,7 @@ entry( index = 176, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {4,[S,D,T,B]} 2 * S u1 {3,S} @@ -2371,7 +2371,7 @@ entry( index = 177, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {4,[S,D,T,B]} {5,[S,D,T,B]} 2 * S u1 {3,S} @@ -2385,7 +2385,7 @@ entry( index = 178, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C", - group = + group = """ 1 * C u1 r0 2 * S u1 {3,S} @@ -2397,7 +2397,7 @@ entry( index = 179, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {4,[S,D,T,B]} 2 * S u1 {3,S} @@ -2410,7 +2410,7 @@ entry( index = 180, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,[D,T]} @@ -2422,7 +2422,7 @@ entry( index = 181, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,[D,T]} @@ -2434,7 +2434,7 @@ entry( index = 182, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {4,D} 2 * C u1 {3,[D,T]} @@ -2447,7 +2447,7 @@ entry( index = 183, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_4R!H->C", - group = + group = """ 1 * C u1 r0 {4,D} 2 * C u1 r0 {3,[D,T]} @@ -2460,7 +2460,7 @@ entry( index = 184, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_N-4R!H->C", - group = + group = """ 1 * C u1 r0 {4,D} 2 * C u1 r0 {3,[D,T]} @@ -2473,7 +2473,7 @@ entry( index = 185, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,[D,T]} @@ -2485,7 +2485,7 @@ entry( index = 186, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_Sp-3CCSS#2R", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,T} @@ -2497,7 +2497,7 @@ entry( index = 187, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R", - group = + group = """ 1 * C u1 r0 2 * C u1 {3,D} @@ -2509,7 +2509,7 @@ entry( index = 188, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R_Ext-1C-R", - group = + group = """ 1 * C u1 r0 {4,[S,D,T,B]} 2 * C u1 r0 {3,D} @@ -2522,7 +2522,7 @@ entry( index = 189, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_N-1CS->C", - group = + group = """ 1 * S u1 2 * S u1 @@ -2533,7 +2533,7 @@ entry( index = 190, label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_N-1CS->C_Ext-1S-R", - group = + group = """ 1 * S u1 r0 {3,[S,D,T,B]} 2 * S u1 r0 @@ -2740,12 +2740,12 @@ forbidden( label = "Cl", - group = + group = """ 1 * Cl u1 """, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -2753,7 +2753,7 @@ forbidden( label = "O4", - group = + group = """ 1 O u1 {2,S} 2 * O u0 {1,S} {3,S} @@ -2761,9 +2761,24 @@ 4 O u1 {3,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" """, ) +forbidden( + label = "carbonaterecomb", + group = +""" +1 * C u1 {2,S} {3,S} {4,S} +2 O u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) From fb7e3b4877fddbaa0bc19531e7587bc1f3aa6644 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 11 Jan 2022 14:54:26 -0500 Subject: [PATCH 49/81] Added Li families to recommended --- input/kinetics/families/recommended.py | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 1026c82625..e31f6d9520 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -159,6 +159,16 @@ 'Surface_Proton_Electron_Reduction_Beta', 'Surface_Proton_Electron_Reduction_Beta_vdW', 'Surface_Proton_Electron_Reduction_Beta_Dissociation', + '1,2_Elimination_LiR', + '1,2_Intra_Elimination_LiR', + 'Cation_Addition_MultipleBond', + 'Cation_NO_Substitution', + 'Cation_NO_Ring_Opening', + 'Cation_Li_Abstraction', + 'Cation_R_Recombination', + 'Cation_Addition_MultipleBond_Disprop', + 'Li_Abstraction', + 'R_Addition_MultipleBond_Disprop', } electrochem_development = { From 863c05aab387899c42be16ab720b6d99b4825e44 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 11 Jan 2022 14:57:33 -0500 Subject: [PATCH 50/81] bulk tree generation --- .../families/1,2_Elimination_LiR/groups.py | 239 ++- .../families/1,2_Elimination_LiR/rules.py | 263 +++ .../1,2_Elimination_LiR/training/reactions.py | 20 +- .../1,2_Intra_Elimination_LiR/groups.py | 76 +- .../1,2_Intra_Elimination_LiR/rules.py | 83 + .../training/reactions.py | 8 +- .../Cation_Addition_MultipleBond/groups.py | 88 +- .../Cation_Addition_MultipleBond/rules.py | 83 + .../training/dictionary.txt | 46 +- .../training/reactions.py | 22 +- .../groups.py | 235 ++- .../rules.py | 187 ++ .../training/dictionary.txt | 148 +- .../training/reactions.py | 48 +- .../families/Cation_Li_Abstraction/groups.py | 84 +- .../families/Cation_Li_Abstraction/rules.py | 82 + .../training/dictionary.txt | 32 +- .../training/reactions.py | 24 +- .../families/Cation_NO_Ring_Opening/groups.py | 87 +- .../families/Cation_NO_Ring_Opening/rules.py | 82 + .../training/dictionary.txt | 114 +- .../training/reactions.py | 32 +- .../families/Cation_NO_Substitution/groups.py | 373 +++- .../families/Cation_NO_Substitution/rules.py | 382 ++++ .../training/dictionary.txt | 146 +- .../training/reactions.py | 120 +- .../families/Cation_R_Recombination/groups.py | 2 +- .../kinetics/families/H_Abstraction/groups.py | 1095 +++++------ .../families/Li_Abstraction/groups.py | 44 +- .../kinetics/families/Li_Abstraction/rules.py | 53 + .../Li_Abstraction/training/reactions.py | 8 +- .../R_Addition_MultipleBond_Disprop/groups.py | 317 ++- .../R_Addition_MultipleBond_Disprop/rules.py | 278 +++ .../training/reactions.py | 24 +- input/kinetics/families/Retroene/groups.py | 1718 ++++++++--------- input/kinetics/families/Retroene/rules.py | 1164 ++++++----- .../Surface_Adsorption_Single/groups.py | 4 +- 37 files changed, 5296 insertions(+), 2515 deletions(-) create mode 100644 input/kinetics/families/1,2_Elimination_LiR/rules.py create mode 100644 input/kinetics/families/1,2_Intra_Elimination_LiR/rules.py create mode 100644 input/kinetics/families/Cation_Addition_MultipleBond/rules.py create mode 100644 input/kinetics/families/Cation_Addition_MultipleBond_Disprop/rules.py create mode 100644 input/kinetics/families/Cation_Li_Abstraction/rules.py create mode 100644 input/kinetics/families/Cation_NO_Ring_Opening/rules.py create mode 100644 input/kinetics/families/Cation_NO_Substitution/rules.py create mode 100644 input/kinetics/families/Li_Abstraction/rules.py create mode 100644 input/kinetics/families/R_Addition_MultipleBond_Disprop/rules.py diff --git a/input/kinetics/families/1,2_Elimination_LiR/groups.py b/input/kinetics/families/1,2_Elimination_LiR/groups.py index f94102abc8..4fc54d9d04 100644 --- a/input/kinetics/families/1,2_Elimination_LiR/groups.py +++ b/input/kinetics/families/1,2_Elimination_LiR/groups.py @@ -7,8 +7,9 @@ If a birad, the reacting site *3 must be a triplet instead of singlet for this reaction family. """ -template(reactants=["Root"], products=["YJ","R2"], ownReverse=False) +template(reactants=["Root"], products=["YJ", "R2"], ownReverse=False) +reverse = "1,2_Elimination_LiR_reverse" reversible = True reactantNum = 1 @@ -27,20 +28,250 @@ entry( index = 0, label = "Root", - group = + group = """ 1 *1 R!H u[0,1] {2,[S,D,B]} {4,S} 2 *2 R!H u[0,1] {1,[S,D,B]} {3,S} -3 *3 R u[0,1] {2,S} -4 *4 Li u0 {1,S} +3 *3 R u[0,1] {2,S} +4 *4 Li u0 {1,S} """, kinetics = None, ) +entry( + index = 1, + label = "Root_Ext-3R-R", + group = +""" +1 *1 O u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u[0,1] {1,[S,D,B]} {3,S} +3 *3 O u[0,1] {2,S} {5,[S,D,T,B,Q]} +4 *4 Li u0 {1,S} +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_Ext-3R-R_5R!H->C", + group = +""" +1 *1 O u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u[0,1] {1,[S,D,B]} {3,S} +3 *3 O u[0,1] {2,S} {5,[S,D,T,B,Q]} +4 *4 Li u0 {1,S} +5 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_Ext-3R-R_5R!H->C_Ext-5C-R", + group = +""" +1 *1 O u0 r0 {2,S} {4,S} +2 *2 C u[0,1] r0 {1,S} {3,S} +3 *3 O u0 r0 {2,S} {5,[S,D,T,B,Q]} +4 *4 Li u0 r0 {1,S} +5 C ux {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_Ext-3R-R_5R!H->C_2R!H-u0", + group = +""" +1 *1 O u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u0 {1,[S,D,B]} {3,S} +3 *3 O u[0,1] {2,S} {5,[S,D,T,B,Q]} +4 *4 Li u0 {1,S} +5 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Root_Ext-3R-R_5R!H->C_N-2R!H-u0", + group = +""" +1 *1 O u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u1 {1,[S,D,B]} {3,S} +3 *3 O u[0,1] {2,S} {5,[S,D,T,B,Q]} +4 *4 Li u0 {1,S} +5 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 6, + label = "Root_Ext-3R-R_N-5R!H->C", + group = +""" +1 *1 O u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u[0,1] {1,[S,D,B]} {3,S} +3 *3 O u[0,1] {2,S} {5,S} +4 *4 Li u0 {1,S} +5 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "Root_3R->F", + group = +""" +1 *1 R!H u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u[0,1] {1,[S,D,B]} {3,S} +3 *3 F u[0,1] {2,S} +4 *4 Li u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 8, + label = "Root_N-3R->F", + group = +""" +1 *1 R!H u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u[0,1] {1,[S,D,B]} {3,S} +3 *3 [Cl,O,H] u[0,1] {2,S} +4 *4 Li u0 {1,S} +""", + kinetics = None, +) +entry( + index = 9, + label = "Root_N-3R->F_3ClHO->Cl", + group = +""" +1 *1 R!H u0 r0 {2,S} {4,S} +2 *2 C u[0,1] r0 {1,S} {3,S} +3 *3 Cl u0 r0 {2,S} +4 *4 Li u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 10, + label = "Root_N-3R->F_N-3ClHO->Cl", + group = +""" +1 *1 R!H u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u[0,1] {1,[S,D,B]} {3,S} +3 *3 [O,H] u[0,1] {2,S} +4 *4 Li u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 11, + label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0", + group = +""" +1 *1 R!H u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u0 {1,[S,D,B]} {3,S} +3 *3 [O,H] u[0,1] {2,S} +4 *4 Li u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 12, + label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_1R!H->C", + group = +""" +1 *1 C u0 r0 {2,S} {4,S} +2 *2 C u0 r0 {1,S} {3,S} +3 *3 [O,H] u0 r0 {2,S} +4 *4 Li u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 13, + label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C", + group = +""" +1 *1 [O,N] u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u0 {1,[S,D,B]} {3,S} +3 *3 [O,H] u[0,1] {2,S} +4 *4 Li u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 14, + label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_1NO->O", + group = +""" +1 *1 O u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u0 {1,[S,D,B]} {3,S} +3 *3 [O,H] u[0,1] {2,S} +4 *4 Li u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 15, + label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_N-1NO->O", + group = +""" +1 *1 N u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u0 {1,[S,D,B]} {3,S} +3 *3 [O,H] u[0,1] {2,S} +4 *4 Li u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 16, + label = "Root_N-3R->F_N-3ClHO->Cl_N-2R!H-u0", + group = +""" +1 *1 R!H u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u1 {1,[S,D,B]} {3,S} +3 *3 [O,H] u[0,1] {2,S} +4 *4 Li u0 {1,S} +""", + kinetics = None, +) tree( """ L1: Root + L2: Root_Ext-3R-R + L3: Root_Ext-3R-R_5R!H->C + L4: Root_Ext-3R-R_5R!H->C_Ext-5C-R + L4: Root_Ext-3R-R_5R!H->C_2R!H-u0 + L4: Root_Ext-3R-R_5R!H->C_N-2R!H-u0 + L3: Root_Ext-3R-R_N-5R!H->C + L2: Root_3R->F + L2: Root_N-3R->F + L3: Root_N-3R->F_3ClHO->Cl + L3: Root_N-3R->F_N-3ClHO->Cl + L4: Root_N-3R->F_N-3ClHO->Cl_2R!H-u0 + L5: Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_1R!H->C + L5: Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C + L6: Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_1NO->O + L6: Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_N-1NO->O + L4: Root_N-3R->F_N-3ClHO->Cl_N-2R!H-u0 """ ) + diff --git a/input/kinetics/families/1,2_Elimination_LiR/rules.py b/input/kinetics/families/1,2_Elimination_LiR/rules.py new file mode 100644 index 0000000000..3d97c0bd1c --- /dev/null +++ b/input/kinetics/families/1,2_Elimination_LiR/rules.py @@ -0,0 +1,263 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,2_Elimination_LiR/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = Arrhenius(A=(1.03918e+13,'s^-1'), n=0.266823, Ea=(48.3171,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=1.169679482110385e-15, var=39.92165140788381, Tref=1000.0, N=10, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 10 training reactions at node Root + Total Standard Deviation in ln(k): 12.666634483937468"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root +Total Standard Deviation in ln(k): 12.666634483937468""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root +Total Standard Deviation in ln(k): 12.666634483937468 +""", +) + +entry( + index = 2, + label = "Root_Ext-3R-R", + kinetics = Arrhenius(A=(1.6261e+14,'s^-1'), n=0.234207, Ea=(97.5599,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=1.3496301716658287e-15, var=117.48228499542802, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_Ext-3R-R',), comment="""BM rule fitted to 4 training reactions at node Root_Ext-3R-R + Total Standard Deviation in ln(k): 21.72917220914441"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_Ext-3R-R +Total Standard Deviation in ln(k): 21.72917220914441""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_Ext-3R-R +Total Standard Deviation in ln(k): 21.72917220914441 +""", +) + +entry( + index = 3, + label = "Root_3R->F", + kinetics = Arrhenius(A=(2.47928e+13,'s^-1'), n=0.0523532, Ea=(1.77399,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->F',), comment="""BM rule fitted to 1 training reactions at node Root_3R->F + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->F +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3R->F +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 4, + label = "Root_N-3R->F", + kinetics = ArrheniusBM(A=(9.15357e+73,'s^-1'), n=-18.0653, w0=(694200,'J/mol'), E0=(88944.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.23368013843917557, var=24.196303894894704, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->F',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->F + Total Standard Deviation in ln(k): 10.448375480286963"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->F +Total Standard Deviation in ln(k): 10.448375480286963""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-3R->F +Total Standard Deviation in ln(k): 10.448375480286963 +""", +) + +entry( + index = 5, + label = "Root_Ext-3R-R_5R!H->C", + kinetics = ArrheniusBM(A=(1.64384e+31,'s^-1'), n=-4.72524, w0=(741100,'J/mol'), E0=(9911.42,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2101947124094859, var=22.757813031131217, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-3R-R_5R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-3R-R_5R!H->C + Total Standard Deviation in ln(k): 10.091746105650293"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_Ext-3R-R_5R!H->C +Total Standard Deviation in ln(k): 10.091746105650293""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_Ext-3R-R_5R!H->C +Total Standard Deviation in ln(k): 10.091746105650293 +""", +) + +entry( + index = 6, + label = "Root_Ext-3R-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(8.9357e+12,'s^-1'), n=-0.0182849, w0=(741100,'J/mol'), E0=(44201.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3R-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3R-R_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3R-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-3R-R_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 7, + label = "Root_N-3R->F_3ClHO->Cl", + kinetics = Arrhenius(A=(1.03509e+13,'s^-1'), n=-0.00858289, Ea=(0.072948,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3ClHO->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->F_3ClHO->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->F_3ClHO->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R->F_3ClHO->Cl +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 8, + label = "Root_N-3R->F_N-3ClHO->Cl", + kinetics = ArrheniusBM(A=(1.29924e+76,'s^-1'), n=-18.6883, w0=(670425,'J/mol'), E0=(91614.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1798781997982985, var=29.964308720037355, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->F_N-3ClHO->Cl',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->F_N-3ClHO->Cl + Total Standard Deviation in ln(k): 11.42580783512062"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->F_N-3ClHO->Cl +Total Standard Deviation in ln(k): 11.42580783512062""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-3R->F_N-3ClHO->Cl +Total Standard Deviation in ln(k): 11.42580783512062 +""", +) + +entry( + index = 9, + label = "Root_Ext-3R-R_5R!H->C_Ext-5C-R", + kinetics = ArrheniusBM(A=(6.8039e+12,'s^-1'), n=0.472198, w0=(741100,'J/mol'), E0=(24627.2,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3R-R_5R!H->C_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3R-R_5R!H->C_Ext-5C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3R-R_5R!H->C_Ext-5C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-3R-R_5R!H->C_Ext-5C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 10, + label = "Root_Ext-3R-R_5R!H->C_2R!H-u0", + kinetics = ArrheniusBM(A=(1.20441e+16,'s^-1'), n=0.126298, w0=(741100,'J/mol'), E0=(26896.2,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3R-R_5R!H->C_2R!H-u0',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3R-R_5R!H->C_2R!H-u0 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3R-R_5R!H->C_2R!H-u0 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-3R-R_5R!H->C_2R!H-u0 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 11, + label = "Root_Ext-3R-R_5R!H->C_N-2R!H-u0", + kinetics = ArrheniusBM(A=(9.54823e+14,'s^-1'), n=0.356617, w0=(741100,'J/mol'), E0=(23860.3,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3R-R_5R!H->C_N-2R!H-u0',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3R-R_5R!H->C_N-2R!H-u0 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3R-R_5R!H->C_N-2R!H-u0 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-3R-R_5R!H->C_N-2R!H-u0 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 12, + label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0", + kinetics = ArrheniusBM(A=(5.35515e+82,'s^-1'), n=-20.7752, w0=(646867,'J/mol'), E0=(94952.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=6.2408646361924225, var=15.321571089508458, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->F_N-3ClHO->Cl_2R!H-u0',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0 + Total Standard Deviation in ln(k): 23.527654521747877"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0 +Total Standard Deviation in ln(k): 23.527654521747877""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0 +Total Standard Deviation in ln(k): 23.527654521747877 +""", +) + +entry( + index = 13, + label = "Root_N-3R->F_N-3ClHO->Cl_N-2R!H-u0", + kinetics = ArrheniusBM(A=(8.59528e+12,'s^-1'), n=0.518458, w0=(741100,'J/mol'), E0=(19375.8,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3ClHO->Cl_N-2R!H-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_N-2R!H-u0 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_N-2R!H-u0 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_N-2R!H-u0 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 14, + label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_1R!H->C", + kinetics = Arrhenius(A=(2.73627e+11,'s^-1'), n=0.349755, Ea=(9.42179,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_1R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_1R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_1R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_1R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 15, + label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C", + kinetics = ArrheniusBM(A=(3.89714e+88,'s^-1'), n=-22.5246, w0=(688150,'J/mol'), E0=(100610,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-7.291464897902951, var=118.70114603009215, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C + Total Standard Deviation in ln(k): 40.16186336585088"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C +Total Standard Deviation in ln(k): 40.16186336585088""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C +Total Standard Deviation in ln(k): 40.16186336585088 +""", +) + +entry( + index = 16, + label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_1NO->O", + kinetics = Arrhenius(A=(8.67089e+11,'s^-1'), n=0.423598, Ea=(30.5741,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_1NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_1NO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_1NO->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_1NO->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 17, + label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_N-1NO->O", + kinetics = Arrhenius(A=(4.01353e+10,'s^-1'), n=0.395823, Ea=(4.40595,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_N-1NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_N-1NO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_N-1NO->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_N-1NO->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/1,2_Elimination_LiR/training/reactions.py b/input/kinetics/families/1,2_Elimination_LiR/training/reactions.py index 998094132f..7fa69265be 100644 --- a/input/kinetics/families/1,2_Elimination_LiR/training/reactions.py +++ b/input/kinetics/families/1,2_Elimination_LiR/training/reactions.py @@ -8,7 +8,7 @@ training set for generating rate rules to populate this kinetics family. """ entry( - index = 1, + index = 0, label = "CH2LiO2 <=> CHO + HLiO", degeneracy = 1.0, kinetics = Arrhenius(A=(8.59528e+12,'s^-1'), n=0.518458, Ea=(46.6821,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.7137053723954238,B=2.3116450623393274,E=-0.028001584137479975,L=6.399784910596449,A=1.0368467911904864,comment='')), @@ -46,7 +46,7 @@ ) entry( - index = 2, + index = 1, label = "C3H4LiO3 <=> CO2 + C2H4LiO", degeneracy = 1.0, kinetics = Arrhenius(A=(6.8039e+12,'s^-1'), n=0.472198, Ea=(80.6393,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.697605152955986,B=2.4862812293190593,E=-4.1974148204255775,L=2.872587466227873,A=0.9296666032597313,comment='')), @@ -90,7 +90,7 @@ ) entry( - index = 3, + index = 2, label = "C2H3LiO3 <=> CO2 + CH3LiO", degeneracy = 1.0, kinetics = Arrhenius(A=(1.20441e+16,'s^-1'), n=0.126298, Ea=(88.7875,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), @@ -124,7 +124,7 @@ ) entry( - index = 4, + index = 3, label = "CH3LiO2 <=> CH2O + HLiO", degeneracy = 1.0, kinetics = Arrhenius(A=(8.67089e+11,'s^-1'), n=0.423598, Ea=(30.5741,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.3926746359480871,B=2.430874130082185,E=1.0969664301003625,L=5.26139300991494,A=1.5271891998852951,comment='')), @@ -163,7 +163,7 @@ ) entry( - index = 5, + index = 4, label = "CH2FLiO <=> CH2O + FLi", degeneracy = 1.0, kinetics = Arrhenius(A=(2.47928e+13,'s^-1'), n=0.0523532, Ea=(1.77399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.2544775378071295,B=3.8435703486608483,E=0.6208281974105191,L=9.542895814948176,A=0.874941113523824,comment='')), @@ -201,7 +201,7 @@ ) entry( - index = 6, + index = 5, label = "CH2ClLiO <=> CH2O + ClLi", degeneracy = 1.0, kinetics = Arrhenius(A=(1.03509e+13,'s^-1'), n=-0.00858289, Ea=(0.072948,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.49973283735009,B=-1.363801515776159,E=11.671483182052631,L=9.85481016575309,A=1.7632374622781073,comment='')), @@ -239,7 +239,7 @@ ) entry( - index = 7, + index = 6, label = "Li2O + CH2O <=> CH2Li2O2", degeneracy = 1.0, kinetics = Arrhenius(A=(60668.5,'cm^3/(mol*s)'), n=2.48558, Ea=(-44.9325,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-6.237601960913579,B=9.474105452618263,E=1.6329134231750524,L=15.17499274807221,A=3.5783211118513525,comment='')), @@ -278,7 +278,7 @@ ) entry( - index = 8, + index = 7, label = "C2H5Li <=> C2H4 + HLi", degeneracy = 3.0, kinetics = Arrhenius(A=(8.20882e+11,'s^-1'), n=0.349755, Ea=(9.42179,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.7309852404322288,B=2.3232904077453425,E=0.8831500260776306,L=9.72969334125182,A=0.8794516433866466,comment='')), @@ -318,7 +318,7 @@ ) entry( - index = 9, + index = 8, label = "CH4LiN <=> CH3N + HLi", degeneracy = 3.0, kinetics = Arrhenius(A=(1.20406e+11,'s^-1'), n=0.395823, Ea=(4.40595,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.708205772421329,B=2.5356143801240445,E=0.23679859997568953,L=9.472880397262012,A=1.0783864304846873,comment='')), @@ -357,7 +357,7 @@ ) entry( - index = 10, + index = 9, label = "C2H4LiO2 <=> CHO + CH3LiO", degeneracy = 1.0, kinetics = Arrhenius(A=(9.54823e+14,'s^-1'), n=0.356617, Ea=(65.3953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), diff --git a/input/kinetics/families/1,2_Intra_Elimination_LiR/groups.py b/input/kinetics/families/1,2_Intra_Elimination_LiR/groups.py index 7fcc180c24..c88ccae497 100644 --- a/input/kinetics/families/1,2_Intra_Elimination_LiR/groups.py +++ b/input/kinetics/families/1,2_Intra_Elimination_LiR/groups.py @@ -4,10 +4,12 @@ name = "1,2_Intra_Elimination_LiR/groups" shortDesc = "" longDesc = """ + """ template(reactants=["Root"], products=["YJ"], ownReverse=False) +reverse = "1,2_Intra_Elimination_LiR_reverse" reversible = True reactantNum = 1 @@ -26,20 +28,88 @@ entry( index = 0, label = "Root", - group = + group = """ 1 *1 R!H u[0,1] {2,[S,D,B]} {4,S} 2 *2 R!H u[0,1] r1 {1,[S,D,B]} {3,S} -3 *3 R u[0,1] r1 {2,S} -4 *4 Li u0 {1,S} +3 *3 R u[0,1] r1 {2,S} +4 *4 Li u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R", + group = +""" +1 *1 O u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u[0,1] r1 {1,[S,D,B]} {3,S} {5,[S,D,T,B,Q]} +3 *3 O u[0,1] r1 {2,S} {7,[S,D,T,B,Q]} +4 *4 Li u0 {1,S} +5 R!H ux {2,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +7 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_Ext-6R!H-R", + group = +""" +1 *1 O u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u[0,1] r1 {1,[S,D,B]} {3,S} {5,S} +3 *3 O u[0,1] r1 {2,S} {7,S} +4 *4 Li u0 {1,S} +5 R!H u0 r1 {2,S} {6,[S,D,T,B,Q]} +6 C ux r1 {5,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +7 C u0 r1 {3,S} +8 R!H ux {6,[S,D,T,B,Q]} """, kinetics = None, ) +entry( + index = 3, + label = "Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_2R!H-u0", + group = +""" +1 *1 O u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u0 r1 {1,[S,D,B]} {3,S} {5,[S,D,T,B,Q]} +3 *3 O u[0,1] r1 {2,S} {7,[S,D,T,B,Q]} +4 *4 Li u0 {1,S} +5 R!H ux r1 {2,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux r1 {5,[S,D,T,B,Q]} +7 C ux r1 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) +entry( + index = 4, + label = "Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_N-2R!H-u0", + group = +""" +1 *1 O u[0,1] {2,[S,D,B]} {4,S} +2 *2 C u1 r1 {1,[S,D,B]} {3,S} {5,[S,D,T,B,Q]} +3 *3 O u[0,1] r1 {2,S} {7,[S,D,T,B,Q]} +4 *4 Li u0 {1,S} +5 R!H ux r1 {2,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux r1 {5,[S,D,T,B,Q]} +7 C ux r1 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) tree( """ L1: Root + L2: Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R + L3: Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_Ext-6R!H-R + L3: Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_2R!H-u0 + L3: Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_N-2R!H-u0 """ ) + diff --git a/input/kinetics/families/1,2_Intra_Elimination_LiR/rules.py b/input/kinetics/families/1,2_Intra_Elimination_LiR/rules.py new file mode 100644 index 0000000000..9fd9983b09 --- /dev/null +++ b/input/kinetics/families/1,2_Intra_Elimination_LiR/rules.py @@ -0,0 +1,83 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,2_Intra_Elimination_LiR/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(6.42031e+27,'s^-1'), n=-3.90391, w0=(741100,'J/mol'), E0=(69929.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16499692467391203, var=3.733835948653539, Tref=1000.0, N=4, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 4 training reactions at node Root + Total Standard Deviation in ln(k): 4.288342043643909"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root +Total Standard Deviation in ln(k): 4.288342043643909""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root +Total Standard Deviation in ln(k): 4.288342043643909 +""", +) + +entry( + index = 2, + label = "Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R", + kinetics = ArrheniusBM(A=(1.84651e+28,'s^-1'), n=-3.88359, w0=(741100,'J/mol'), E0=(78301.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.23079195197825578, var=6.309766423662204, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R + Total Standard Deviation in ln(k): 5.615623123573294"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R +Total Standard Deviation in ln(k): 5.615623123573294""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R +Total Standard Deviation in ln(k): 5.615623123573294 +""", +) + +entry( + index = 3, + label = "Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(3.20531e+14,'s^-1'), n=0.219161, w0=(741100,'J/mol'), E0=(39190.5,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_Ext-6R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 4, + label = "Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_2R!H-u0", + kinetics = ArrheniusBM(A=(3.92231e+16,'s^-1'), n=-0.357468, w0=(741100,'J/mol'), E0=(73987.2,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_2R!H-u0',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_2R!H-u0 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_2R!H-u0 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_2R!H-u0 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 5, + label = "Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_N-2R!H-u0", + kinetics = ArrheniusBM(A=(2.28642e+17,'s^-1'), n=-0.785762, w0=(741100,'J/mol'), E0=(37715.9,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_N-2R!H-u0',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_N-2R!H-u0 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_N-2R!H-u0 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_N-2R!H-u0 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/1,2_Intra_Elimination_LiR/training/reactions.py b/input/kinetics/families/1,2_Intra_Elimination_LiR/training/reactions.py index 420c883f7b..f31f49e118 100644 --- a/input/kinetics/families/1,2_Intra_Elimination_LiR/training/reactions.py +++ b/input/kinetics/families/1,2_Intra_Elimination_LiR/training/reactions.py @@ -8,7 +8,7 @@ training set for generating rate rules to populate this kinetics family. """ entry( - index = 1, + index = 0, label = "C3H4LiO3 <=> C3H4LiO3-2", degeneracy = 2.0, kinetics = Arrhenius(A=(4.57285e+17,'s^-1'), n=-0.785762, Ea=(69.0722,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.0810004035910854,B=2.1395342731524263,E=1.574243739442836,L=12.72791320115644,A=0.4805246849919219,comment='')), @@ -54,7 +54,7 @@ ) entry( - index = 2, + index = 1, label = "C3H5LiO2 <=> C3H5LiO2-2", degeneracy = 1.0, kinetics = Arrhenius(A=(6.22949e+12,'s^-1'), n=0.0425752, Ea=(-0.0643594,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6463081864477556,B=1.3642592064572354,E=2.83101426768693,L=6.499926586799369,A=1.3639449338060428,comment='')), @@ -99,7 +99,7 @@ ) entry( - index = 3, + index = 2, label = "C4H7LiO2 <=> C4H7LiO2-2", degeneracy = 1.0, kinetics = Arrhenius(A=(3.92231e+16,'s^-1'), n=-0.357468, Ea=(90.256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.8258378208381454,B=2.5221250810295626,E=1.614714374506913,L=12.761980701907916,A=0.608203513102231,comment='')), @@ -148,7 +148,7 @@ ) entry( - index = 4, + index = 3, label = "C5H9LiO2 <=> C5H9LiO2-2", degeneracy = 1.0, kinetics = Arrhenius(A=(3.20531e+14,'s^-1'), n=0.219161, Ea=(98.9886,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.959149780060317,B=2.5380295864101,E=2.0257428425399984,L=13.738628302899908,A=0.411629130549155,comment='')), diff --git a/input/kinetics/families/Cation_Addition_MultipleBond/groups.py b/input/kinetics/families/Cation_Addition_MultipleBond/groups.py index 4acef8d645..710c186fbd 100644 --- a/input/kinetics/families/Cation_Addition_MultipleBond/groups.py +++ b/input/kinetics/families/Cation_Addition_MultipleBond/groups.py @@ -2,56 +2,114 @@ # encoding: utf-8 name = "Cation_Addition_MultipleBond/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ + """ template(reactants=["Root"], products=["RJ_R_Y"], ownReverse=False) reverse = "Cation_Beta_Scission" reversible = True -autoGenerated = True + reactantNum = 2 + productNum = 1 + +autoGenerated = True + allowChargedSpecies = True + electrons = -1 recipe(actions=[ - ['GAIN_CHARGE', '*3', 1], - ['CHANGE_BOND', '*1', 1, '*2'], - ['BREAK_BOND', '*1', 1, '*3'], - ['LOSE_RADICAL', '*2', '1'], + ['GAIN_RADICAL', '*2', 1], + ['FORM_BOND', '*1', 1, '*3'], + ['CHANGE_BOND', '*1', -1, '*2'], + ['LOSE_CHARGE', '*3', 1], ]) entry( index = 0, label = "Root", - group = + group = """ -1 *1 R!H u0 {2,[S,D,B]} {3,S} -2 *2 R!H u1 {1,[S,D,B]} -3 *3 Li u0 p0 c0 {1,S} +1 *1 R!H u0 {2,[B,D,T]} +2 *2 R!H u0 {1,[B,D,T]} +3 *3 Li u0 p0 c+1 """, kinetics = None, ) +entry( + index = 1, + label = "Root_1R!H->N", + group = +""" +1 *1 N u0 r0 {2,D} +2 *2 C u0 {1,D} +3 *3 Li u0 p0 c+1 r0 +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_N-1R!H->N", + group = +""" +1 *1 O u0 {2,[B,D,T]} +2 *2 C u0 {1,[B,D,T]} +3 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_N-1R!H->N_2R!H-inRing", + group = +""" +1 *1 O u0 {2,[B,D,T]} +2 *2 C u0 r1 {1,[B,D,T]} +3 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_N-1R!H->N_N-2R!H-inRing", + group = +""" +1 *1 O u0 {2,[B,D,T]} +2 *2 C u0 r0 {1,[B,D,T]} +3 *3 Li u0 p0 c+1 +""", + kinetics = None, +) tree( """ L1: Root + L2: Root_1R!H->N + L2: Root_N-1R!H->N + L3: Root_N-1R!H->N_2R!H-inRing + L3: Root_N-1R!H->N_N-2R!H-inRing """ ) forbidden( label = "O2d", - group = + group = """ 1 *1 O u0 {2,D} 2 *2 O u0 {1,D} """, - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" """, ) + diff --git a/input/kinetics/families/Cation_Addition_MultipleBond/rules.py b/input/kinetics/families/Cation_Addition_MultipleBond/rules.py new file mode 100644 index 0000000000..b3c615af3d --- /dev/null +++ b/input/kinetics/families/Cation_Addition_MultipleBond/rules.py @@ -0,0 +1,83 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_Addition_MultipleBond/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusChargeTransferBM(A=(4.77752e+08,'m^3/(mol*s)'), n=0.196434, w0=(362933,'J/mol'), E0=(36293.3,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07422928322961901, var=9.529900931242484, Tref=1000.0, N=3, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 3 training reactions at node Root + Total Standard Deviation in ln(k): 6.3752306998135735"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root +Total Standard Deviation in ln(k): 6.3752306998135735""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root +Total Standard Deviation in ln(k): 6.3752306998135735 +""", +) + +entry( + index = 2, + label = "Root_1R!H->N", + kinetics = ArrheniusChargeTransferBM(A=(16042,'m^3/(mol*s)'), n=1.52384, w0=(306200,'J/mol'), E0=(30620,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 3, + label = "Root_N-1R!H->N", + kinetics = ArrheniusChargeTransferBM(A=(3.92132e+11,'m^3/(mol*s)'), n=-0.667361, w0=(391300,'J/mol'), E0=(39130,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.841226598634285, var=51.94290239962386, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->N + Total Standard Deviation in ln(k): 19.074608775904846"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->N +Total Standard Deviation in ln(k): 19.074608775904846""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H->N +Total Standard Deviation in ln(k): 19.074608775904846 +""", +) + +entry( + index = 4, + label = "Root_N-1R!H->N_2R!H-inRing", + kinetics = ArrheniusChargeTransferBM(A=(303.68,'m^3/(mol*s)'), n=1.59181, w0=(391300,'J/mol'), E0=(39130,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->N_2R!H-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->N_2R!H-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->N_2R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->N_2R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 5, + label = "Root_N-1R!H->N_N-2R!H-inRing", + kinetics = ArrheniusChargeTransferBM(A=(500060,'m^3/(mol*s)'), n=1.50675, w0=(391300,'J/mol'), E0=(39130,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->N_N-2R!H-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->N_N-2R!H-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->N_N-2R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->N_N-2R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/Cation_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/Cation_Addition_MultipleBond/training/dictionary.txt index 80b07ba6d7..ea32815bae 100644 --- a/input/kinetics/families/Cation_Addition_MultipleBond/training/dictionary.txt +++ b/input/kinetics/families/Cation_Addition_MultipleBond/training/dictionary.txt @@ -1,12 +1,3 @@ -CH3LiN -multiplicity 2 -1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} -2 *2 C u1 p0 c0 {1,S} {4,S} {5,S} -3 *3 Li u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {1,S} - CH3N 1 *1 N u0 p1 c0 {2,D} {5,S} 2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} @@ -17,13 +8,14 @@ CH3N Li 1 *3 Li u0 p0 c+1 -CH2LiO +CH3LiN multiplicity 2 -1 *1 O u0 p2 c0 {2,S} {3,S} +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} 2 *2 C u1 p0 c0 {1,S} {4,S} {5,S} 3 *3 Li u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} CH2O 1 *1 O u0 p2 c0 {2,D} @@ -31,19 +23,13 @@ CH2O 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} -C3H4LiO3 +CH2LiO multiplicity 2 -1 O u0 p2 c0 {4,S} {6,S} -2 O u0 p2 c0 {5,S} {6,S} -3 *1 O u0 p2 c0 {6,S} {7,S} -4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -6 *2 C u1 p0 c0 {1,S} {2,S} {3,S} -7 *3 Li u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 *3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} C3H4O3 1 O u0 p2 c0 {4,S} {6,S} @@ -57,3 +43,17 @@ C3H4O3 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {5,S} +C3H4LiO3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 *1 O u0 p2 c0 {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +7 *3 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/Cation_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/Cation_Addition_MultipleBond/training/reactions.py index e9c49c5a00..b3cb543eed 100644 --- a/input/kinetics/families/Cation_Addition_MultipleBond/training/reactions.py +++ b/input/kinetics/families/Cation_Addition_MultipleBond/training/reactions.py @@ -2,47 +2,47 @@ # encoding: utf-8 name = "Cation_Addition_MultipleBond/training" -shortDesc = u"Reaction kinetics used to generate rate rules" -longDesc = u""" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ Put kinetic parameters for specific reactions in this file to use as a training set for generating rate rules to populate this kinetics family. """ entry( index = 1, - label = "CH3LiN <=> CH3N + Li", + label = "CH3N + Li <=> CH3LiN", degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(5.3493e+15,'s^-1'), n=-0.259789, Ea=(57.8699,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.65419313965326,B=1.2542197583042969,E=-0.21990942778263972,L=-9.14111680402368,A=3.645314481406821,comment='')), + kinetics = ArrheniusChargeTransfer(A=(1.6042e+10,'cm^3/(mol*s)'), n=1.52384, Ea=(2.76381,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.65419313965326,B=1.2542197583042969,E=-0.21990942778263972,L=-9.14111680402368,A=3.645314481406821,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.04604, dn = +|- 0.00586241, dEa = +|- 0.0335255 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: [Li]N[CH2] <=> [Lip] + N=C +Original entry: [Lip] + N=C <=> [Li]N[CH2] """, ) entry( index = 2, - label = "CH2LiO <=> CH2O + Li", + label = "CH2O + Li <=> CH2LiO", degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(5.12946e+16,'s^-1'), n=-0.125312, Ea=(91.4067,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.4735938637413528,B=2.67486764340657,E=-5.09678040094995,L=-4.876934525239067,A=3.9944267641274602,comment='')), + kinetics = ArrheniusChargeTransfer(A=(5.0006e+11,'cm^3/(mol*s)'), n=1.50675, Ea=(-0.985354,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.4735938637413528,B=2.67486764340657,E=-5.09678040094995,L=-4.876934525239067,A=3.9944267641274602,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.03252, dn = +|- 0.00416775, dEa = +|- 0.0238342 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: [Li]O[CH2] <=> [Lip] + C=O +Original entry: [Lip] + C=O <=> [Li]O[CH2] """, ) entry( index = 3, - label = "C3H4LiO3 <=> C3H4O3 + Li", + label = "C3H4O3 + Li <=> C3H4LiO3", degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(1.54076e+14,'s^-1'), n=-0.182294, Ea=(23.9219,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.018725993417632,B=4.93569039446143,E=-4.315782362402726,L=-1.68464261284562,A=3.5698295734222367,comment='')), + kinetics = ArrheniusChargeTransfer(A=(3.0368e+08,'cm^3/(mol*s)'), n=1.59181, Ea=(-29.6323,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.018725993417632,B=4.93569039446143,E=-4.315782362402726,L=-1.68464261284562,A=3.5698295734222367,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.03673, dn = +|- 0.0046983, dEa = +|- 0.0268683 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: [Li]O[C]1OCCO1 <=> [Lip] + O=C1OCCO1 +Original entry: [Lip] + O=C1OCCO1 <=> [Li]O[C]1OCCO1 """, ) diff --git a/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/groups.py b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/groups.py index 19f3e608d5..7312af69ed 100644 --- a/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/groups.py +++ b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/groups.py @@ -2,62 +2,251 @@ # encoding: utf-8 name = "Cation_Addition_MultipleBond_Disprop/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ + """ -template(reactants=["Root"], products=["R1","R2"], ownReverse=False) +template(reactants=["Root"], products=["R1", "R2"], ownReverse=False) reverse = "Cation_Beta_Scission" reversible = True -autoGenerated = True + reactantNum = 2 + productNum = 2 + +autoGenerated = True + allowChargedSpecies = True + electrons = -1 recipe(actions=[ - ['GAIN_RADICAL', '*6', 1], - ['CHANGE_BOND', '*2', '-1', '*4'], - ['CHANGE_BOND', '*5', '-1', '*6'], - ['FORM_BOND', '*4', 1, '*5'], - ['BREAK_BOND', '*1', 1, '*3'], - ['CHANGE_BOND', '*1', '1', '*2'], - ['GAIN_CHARGE', '*3', 1] - ]) + ['LOSE_CHARGE', '*3', 1], + ['CHANGE_BOND', '*1', -1, '*2'], + ['FORM_BOND', '*1', 1, '*3'], + ['BREAK_BOND', '*4', 1, '*5'], + ['CHANGE_BOND', '*5', 1, '*6'], + ['CHANGE_BOND', '*2', 1, '*4'], + ['LOSE_RADICAL', '*6', 1], +]) entry( index = 0, label = "Root", - group = + group = +""" +1 *4 R!H u0 {2,S} {3,[S,D,B]} +2 *5 R!H u0 {1,S} {4,[S,D,B]} +3 *2 R!H u0 {1,[S,D,B]} {5,[B,D,T]} +4 *6 R!H u1 {2,[S,D,B]} +5 *1 R!H u0 {3,[B,D,T]} +6 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_4R!H->C", + group = +""" +1 *4 R!H u0 {2,S} {3,[S,D,B]} +2 *5 R!H u0 {1,S} {4,[S,D,B]} +3 *2 R!H u0 {1,[S,D,B]} {5,[B,D,T]} +4 *6 C u1 {2,[S,D,B]} +5 *1 R!H u0 {3,[B,D,T]} +6 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_4R!H->C_2R!H->N", + group = """ -1 *3 Li u0 p0 c0 {2,S} -2 *1 R!H u0 {1,S} {3,[S,D,B]} -3 *2 R!H u0 {2,[S,D,B]} {4,[B,D,T]} -4 *4 R!H u0 {3,[B,D,T]} -5 *5 R!H u0 {6,[B,D,T]} -6 *6 R!H u0 {5,[B,D,T]} +1 *4 R!H u0 {2,S} {3,[S,D,B]} +2 *5 N u0 {1,S} {4,[S,D,B]} +3 *2 R!H u0 {1,[S,D,B]} {5,[B,D,T]} +4 *6 C u1 {2,[S,D,B]} +5 *1 R!H u0 {3,[B,D,T]} +6 *3 Li u0 p0 c+1 """, kinetics = None, ) +entry( + index = 3, + label = "Root_4R!H->C_N-2R!H->N", + group = +""" +1 *4 R!H u0 {2,S} {3,[S,D,B]} +2 *5 C u0 {1,S} {4,[S,D,B]} +3 *2 R!H u0 {1,[S,D,B]} {5,[B,D,T]} +4 *6 C u1 {2,[S,D,B]} +5 *1 R!H u0 {3,[B,D,T]} +6 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R", + group = +""" +1 *4 R!H u0 {2,S} {3,[S,D,B]} +2 *5 C u0 {1,S} {4,[S,D,B]} +3 *2 R!H u0 {1,[S,D,B]} {5,D} {7,[S,D,T,B,Q]} +4 *6 C u1 {2,[S,D,B]} +5 *1 O u0 {3,D} +6 *3 Li u0 p0 c+1 +7 O u0 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O", + group = +""" +1 *4 O u0 {2,S} {3,[S,D,B]} +2 *5 C u0 {1,S} {4,[S,D,B]} +3 *2 C u0 {1,[S,D,B]} {5,D} {7,[S,D,T,B,Q]} +4 *6 C u1 {2,[S,D,B]} +5 *1 O u0 {3,D} +6 *3 Li u0 p0 c+1 +7 O u0 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 6, + label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C", + group = +""" +1 *4 O u0 {2,S} {3,[S,D,B]} +2 *5 C u0 {1,S} {4,[S,D,B]} +3 *2 C u0 {1,[S,D,B]} {5,D} {7,[S,D,T,B,Q]} +4 *6 C u1 {2,[S,D,B]} +5 *1 O u0 {3,D} +6 *3 Li u0 p0 c+1 +7 O u0 r0 {3,[S,D,T,B,Q]} {8,S} +8 C u0 r0 {7,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C", + group = +""" +1 *4 O u0 {2,S} {3,[S,D,B]} +2 *5 C u0 {1,S} {4,[S,D,B]} +3 *2 C u0 {1,[S,D,B]} {5,D} {7,[S,D,T,B,Q]} +4 *6 C u1 {2,[S,D,B]} +5 *1 O u0 {3,D} +6 *3 Li u0 p0 c+1 +7 O u0 r0 {3,[S,D,T,B,Q]} {8,S} +8 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {7,S} +""", + kinetics = None, +) + +entry( + index = 8, + label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_N-1R!H->O", + group = +""" +1 *4 C u0 {2,S} {3,[S,D,B]} +2 *5 C u0 {1,S} {4,[S,D,B]} +3 *2 R!H u0 {1,[S,D,B]} {5,D} {7,[S,D,T,B,Q]} +4 *6 C u1 {2,[S,D,B]} +5 *1 O u0 {3,D} +6 *3 Li u0 p0 c+1 +7 O u0 r0 {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 9, + label = "Root_4R!H->C_N-2R!H->N_1R!H->O", + group = +""" +1 *4 O u0 {2,S} {3,[S,D,B]} +2 *5 C u0 {1,S} {4,[S,D,B]} +3 *2 C u0 {1,[S,D,B]} {5,[B,D,T]} +4 *6 C u1 {2,[S,D,B]} +5 *1 R!H u0 {3,[B,D,T]} +6 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 10, + label = "Root_4R!H->C_N-2R!H->N_N-1R!H->O", + group = +""" +1 *4 C u0 {2,S} {3,[S,D,B]} +2 *5 C u0 {1,S} {4,[S,D,B]} +3 *2 C u0 {1,[S,D,B]} {5,[B,D,T]} +4 *6 C u1 {2,[S,D,B]} +5 *1 R!H u0 {3,[B,D,T]} +6 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 11, + label = "Root_N-4R!H->C", + group = +""" +1 *4 R!H u0 r0 {2,S} {3,S} +2 *5 R!H u0 r0 {1,S} {4,S} +3 *2 R!H u0 r0 {1,S} {5,[B,D,T]} +4 *6 [I,P,Br,Cl,N,Si,S,F,Li,O] u1 r0 {2,S} +5 *1 R!H u0 r0 {3,[B,D,T]} +6 *3 Li u0 p0 c+1 r0 +""", + kinetics = None, +) tree( """ L1: Root + L2: Root_4R!H->C + L3: Root_4R!H->C_2R!H->N + L3: Root_4R!H->C_N-2R!H->N + L4: Root_4R!H->C_N-2R!H->N_Ext-3R!H-R + L5: Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O + L6: Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C + L6: Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C + L5: Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_N-1R!H->O + L4: Root_4R!H->C_N-2R!H->N_1R!H->O + L4: Root_4R!H->C_N-2R!H->N_N-1R!H->O + L2: Root_N-4R!H->C """ ) forbidden( label = "O2d", - group = + group = """ 1 *1 O u0 {2,D} 2 *2 O u0 {1,D} """, - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" """, ) + diff --git a/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/rules.py b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/rules.py new file mode 100644 index 0000000000..7f90ec4235 --- /dev/null +++ b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/rules.py @@ -0,0 +1,187 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_Addition_MultipleBond_Disprop/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusChargeTransfer(A=(5.16116,'m^3/(mol*s)'), n=2.06799, Ea=(23.8116,'kJ/mol'), V0=(0,'V'), alpha=0.0714286, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-7.39083189245573e-16, var=32.42017750533938, Tref=1000.0, N=7, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 7 training reactions at node Root + Total Standard Deviation in ln(k): 11.414704775475835"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root +Total Standard Deviation in ln(k): 11.414704775475835""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root +Total Standard Deviation in ln(k): 11.414704775475835 +""", +) + +entry( + index = 2, + label = "Root_4R!H->C", + kinetics = ArrheniusChargeTransfer(A=(4.21373,'m^3/(mol*s)'), n=2.06943, Ea=(32.3362,'kJ/mol'), V0=(0,'V'), alpha=0.0833333, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=1.968210667012667e-16, var=23.211130849050264, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_4R!H->C',), comment="""BM rule fitted to 6 training reactions at node Root_4R!H->C + Total Standard Deviation in ln(k): 9.658398926110465"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_4R!H->C +Total Standard Deviation in ln(k): 9.658398926110465""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_4R!H->C +Total Standard Deviation in ln(k): 9.658398926110465 +""", +) + +entry( + index = 3, + label = "Root_N-4R!H->C", + kinetics = ArrheniusChargeTransferBM(A=(17.4272,'m^3/(mol*s)'), n=2.05933, w0=(912800,'J/mol'), E0=(91280,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 4, + label = "Root_4R!H->C_2R!H->N", + kinetics = ArrheniusChargeTransferBM(A=(2454.37,'m^3/(mol*s)'), n=0.869935, w0=(741700,'J/mol'), E0=(74170,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_2R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_2R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_2R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R!H->C_2R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 5, + label = "Root_4R!H->C_N-2R!H->N", + kinetics = ArrheniusChargeTransfer(A=(1.17927,'m^3/(mol*s)'), n=2.30933, Ea=(46.1668,'kJ/mol'), V0=(0,'V'), alpha=0.1, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-8.997534477772191e-17, var=12.290291821566104, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_4R!H->C_N-2R!H->N',), comment="""BM rule fitted to 5 training reactions at node Root_4R!H->C_N-2R!H->N + Total Standard Deviation in ln(k): 7.028102501974961"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_4R!H->C_N-2R!H->N +Total Standard Deviation in ln(k): 7.028102501974961""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_4R!H->C_N-2R!H->N +Total Standard Deviation in ln(k): 7.028102501974961 +""", +) + +entry( + index = 6, + label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R", + kinetics = ArrheniusChargeTransfer(A=(3.22243,'m^3/(mol*s)'), n=2.25711, Ea=(41.0301,'kJ/mol'), V0=(0,'V'), alpha=0.166667, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=1.3121404446751113e-16, var=21.950387375810646, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_4R!H->C_N-2R!H->N_Ext-3R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R + Total Standard Deviation in ln(k): 9.392432527528594"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R +Total Standard Deviation in ln(k): 9.392432527528594""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R +Total Standard Deviation in ln(k): 9.392432527528594 +""", +) + +entry( + index = 7, + label = "Root_4R!H->C_N-2R!H->N_1R!H->O", + kinetics = ArrheniusChargeTransferBM(A=(0.419384,'m^3/(mol*s)'), n=2.21898, w0=(918800,'J/mol'), E0=(91880,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-2R!H->N_1R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_1R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_1R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_1R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 8, + label = "Root_4R!H->C_N-2R!H->N_N-1R!H->O", + kinetics = ArrheniusChargeTransferBM(A=(0.162517,'m^3/(mol*s)'), n=2.55635, w0=(716200,'J/mol'), E0=(71620,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-2R!H->N_N-1R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_N-1R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_N-1R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_N-1R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 9, + label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O", + kinetics = ArrheniusChargeTransfer(A=(14.6322,'m^3/(mol*s)'), n=2.02179, Ea=(27.5025,'kJ/mol'), V0=(0,'V'), alpha=0.25, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=2.249383619443048e-16, var=22.995040632494337, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O + Total Standard Deviation in ln(k): 9.613335076294824"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O +Total Standard Deviation in ln(k): 9.613335076294824""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O +Total Standard Deviation in ln(k): 9.613335076294824 +""", +) + +entry( + index = 10, + label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_N-1R!H->O", + kinetics = ArrheniusChargeTransferBM(A=(0.15629,'m^3/(mol*s)'), n=2.72776, w0=(750800,'J/mol'), E0=(75080,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_N-1R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_N-1R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_N-1R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_N-1R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 11, + label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C", + kinetics = ArrheniusChargeTransferBM(A=(95.603,'m^3/(mol*s)'), n=1.70021, w0=(918800,'J/mol'), E0=(91880,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 12, + label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C", + kinetics = ArrheniusChargeTransferBM(A=(2.23949,'m^3/(mol*s)'), n=2.34337, w0=(918800,'J/mol'), E0=(91880,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) diff --git a/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/training/dictionary.txt b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/training/dictionary.txt index 63f01d6a07..47ebcf1590 100644 --- a/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/training/dictionary.txt +++ b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/training/dictionary.txt @@ -1,19 +1,3 @@ -C2H4 -1 *5 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *6 C u0 p0 c0 {1,D} {5,S} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} - -CLi2O3 -1 *1 O u0 p2 c0 {4,S} {5,S} -2 O u0 p2 c0 {4,S} {6,S} -3 *4 O u0 p2 c0 {4,D} -4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} -5 *3 Li u0 p0 c0 {1,S} -6 Li u0 p0 c0 {2,S} - C3H4LiO3 multiplicity 2 1 *4 O u0 p2 c0 {4,S} {6,S} @@ -31,13 +15,21 @@ multiplicity 2 Li 1 *3 Li u0 p0 c+1 -C2H2LiN -1 *1 N u0 p1 c0 {3,D} {4,S} -2 *4 C u0 p0 c0 {3,D} {5,S} {6,S} -3 *2 C u0 p0 c0 {1,D} {2,D} -4 *3 Li u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} +CLi2O3 +1 *1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 *4 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 Li u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} + +C2H4 +1 *5 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *6 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} C4H6N multiplicity 2 @@ -53,12 +45,13 @@ multiplicity 2 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -CHLiO2 -1 *1 O u0 p2 c0 {3,S} {4,S} -2 *4 O u0 p2 c0 {3,D} -3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +C2H2LiN +1 *1 N u0 p1 c0 {3,D} {4,S} +2 *4 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} 4 *3 Li u0 p0 c0 {1,S} -5 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} C3H5O2 multiplicity 2 @@ -73,20 +66,12 @@ multiplicity 2 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {5,S} -CH2O -1 *6 O u0 p2 c0 {2,D} -2 *5 C u0 p0 c0 {1,D} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} - -C2H3LiO -1 *1 O u0 p2 c0 {2,S} {4,S} -2 *2 C u0 p0 c0 {1,S} {3,D} {5,S} -3 *4 C u0 p0 c0 {2,D} {6,S} {7,S} +CHLiO2 +1 *1 O u0 p2 c0 {3,S} {4,S} +2 *4 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} 4 *3 Li u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} C3H5O2-2 multiplicity 2 @@ -101,22 +86,20 @@ multiplicity 2 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {5,S} -CH3N -1 *5 N u0 p1 c0 {2,D} {5,S} -2 *6 C u0 p0 c0 {1,D} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {1,S} - -C2H4LiN -1 *1 N u0 p1 c0 {2,S} {4,S} {6,S} +C2H3LiO +1 *1 O u0 p2 c0 {2,S} {4,S} 2 *2 C u0 p0 c0 {1,S} {3,D} {5,S} -3 *4 C u0 p0 c0 {2,D} {7,S} {8,S} +3 *4 C u0 p0 c0 {2,D} {6,S} {7,S} 4 *3 Li u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} + +CH2O +1 *6 O u0 p2 c0 {2,D} +2 *5 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} C3H7N2 multiplicity 2 @@ -133,18 +116,22 @@ multiplicity 2 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {2,S} -C2H5LiO2S -1 *2 S u0 p0 c0 {2,S} {3,D} {4,S} {5,D} -2 *1 O u0 p2 c0 {1,S} {6,S} -3 O u0 p2 c0 {1,D} -4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -5 *4 C u0 p0 c0 {1,D} {10,S} {11,S} -6 *3 Li u0 p0 c0 {2,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} +C2H4LiN +1 *1 N u0 p1 c0 {2,S} {4,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 *4 C u0 p0 c0 {2,D} {7,S} {8,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CH3N +1 *5 N u0 p1 c0 {2,D} {5,S} +2 *6 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} C4H9O2S multiplicity 2 @@ -165,19 +152,18 @@ multiplicity 2 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} -C3H5LiO3 -1 O u0 p2 c0 {4,S} {6,S} -2 *1 O u0 p2 c0 {6,S} {7,S} -3 *4 O u0 p2 c0 {6,D} -4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -6 *2 C u0 p0 c0 {1,S} {2,S} {3,D} -7 *3 Li u0 p0 c0 {2,S} +C2H5LiO2S +1 *2 S u0 p0 c0 {2,S} {3,D} {4,S} {5,D} +2 *1 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {1,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {1,D} {10,S} {11,S} +6 *3 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} C5H9O3 multiplicity 2 @@ -199,3 +185,17 @@ multiplicity 2 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {7,S} +C3H5LiO3 +1 O u0 p2 c0 {4,S} {6,S} +2 *1 O u0 p2 c0 {6,S} {7,S} +3 *4 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +7 *3 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/training/reactions.py b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/training/reactions.py index f80facbb73..6cd2bf3c94 100644 --- a/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/training/reactions.py +++ b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/training/reactions.py @@ -2,99 +2,99 @@ # encoding: utf-8 name = "Cation_Addition_MultipleBond_Disprop/training" -shortDesc = u"Reaction kinetics used to generate rate rules" -longDesc = u""" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ Put kinetic parameters for specific reactions in this file to use as a training set for generating rate rules to populate this kinetics family. """ entry( index = 1, - label = "C2H4 + CLi2O3 <=> C3H4LiO3 + Li", + label = "C3H4LiO3 + Li <=> CLi2O3 + C2H4", degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(6661.95,'cm^3/(mol*s)'), n=3.71305, Ea=(388.332,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.45971, dn = +|- 0.0492658, dEa = +|- 0.281738 kJ/mol"""), + kinetics = ArrheniusChargeTransfer(A=(2.23949e+06,'cm^3/(mol*s)'), n=2.34337, Ea=(16.2698,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-1.3791416734787092,B=0.9825775784337702,E=1.344561385839825,L=1.6867692078977448,A=2.9918711355986547,comment='')), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: C=C + [Li]OC(=O)O[Li] <=> [Li]OC(=O)OC[CH2] + [Lip] +Original entry: [Li]OC(=O)OC[CH2] + [Lip] <=> C=C + [Li]OC(=O)O[Li] """, ) entry( index = 2, - label = "C2H4 + C2H2LiN <=> C4H6N + Li", + label = "C4H6N + Li <=> C2H2LiN + C2H4", degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(1.4351e+11,'cm^3/(mol*s)'), n=0.390187, Ea=(78.6676,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.50455, dn = +|- 0.053207, dEa = +|- 0.304276 kJ/mol"""), + kinetics = ArrheniusChargeTransfer(A=(162517,'cm^3/(mol*s)'), n=2.55635, Ea=(59.4607,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: C=C + [Li]N=C=C <=> N#CCC[CH2] + [Lip] +Original entry: N#CCC[CH2] + [Lip] <=> C=C + [Li]N=C=C """, ) entry( index = 3, - label = "C2H4 + CHLiO2 <=> C3H5O2 + Li", + label = "C3H5O2 + Li <=> CHLiO2 + C2H4", degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(22436.6,'cm^3/(mol*s)'), n=2.86799, Ea=(369.908,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.21068, dn = +|- 0.0249013, dEa = +|- 0.142403 kJ/mol"""), + kinetics = ArrheniusChargeTransfer(A=(419384,'cm^3/(mol*s)'), n=2.21898, Ea=(48.2832,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.0247091484586592,B=2.5777645372278832,E=0.3431344611927818,L=9.346538089381045,A=0.8860009592023523,comment='')), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: C=C + [Li]OC=O <=> O=COC[CH2] + [Lip] +Original entry: O=COC[CH2] + [Lip] <=> C=C + [Li]OC=O """, ) entry( index = 4, - label = "CH2O + C2H3LiO <=> C3H5O2-2 + Li", + label = "C3H5O2-2 + Li <=> C2H3LiO + CH2O", degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(5.09692e+06,'cm^3/(mol*s)'), n=2.38467, Ea=(267.373,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.45221, dn = +|- 0.0485949, dEa = +|- 0.277901 kJ/mol"""), + kinetics = ArrheniusChargeTransfer(A=(1.74272e+07,'cm^3/(mol*s)'), n=2.05933, Ea=(-27.3358,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.2490249849978214,B=2.6960753668589854,E=2.1706425235190108,L=14.985510873166351,A=0.7334126588566799,comment='')), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: O=C + [Li]OC=C <=> O=CCC[O] + [Lip] +Original entry: O=CCC[O] + [Lip] <=> O=C + [Li]OC=C """, ) entry( index = 5, - label = "CH3N + C2H4LiN <=> C3H7N2 + Li", + label = "C3H7N2 + Li <=> C2H4LiN + CH3N", degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(42161.9,'cm^3/(mol*s)'), n=1.95149, Ea=(71.888,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.23386, dn = +|- 0.0273716, dEa = +|- 0.156531 kJ/mol"""), + kinetics = ArrheniusChargeTransfer(A=(2.45437e+09,'cm^3/(mol*s)'), n=0.869935, Ea=(-36.817,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: N=C + [Li]NC=C <=> N=CCN[CH2] + [Lip] +Original entry: N=CCN[CH2] + [Lip] <=> N=C + [Li]NC=C """, ) entry( index = 6, - label = "C2H4 + C2H5LiO2S <=> C4H9O2S + Li", - degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(3.35882e+07,'cm^3/(mol*s)'), n=2.16634, Ea=(158.755,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.12791, dn = +|- 0.0156776, dEa = +|- 0.089656 kJ/mol"""), + label = "C4H9O2S + Li <=> C2H5LiO2S + C2H4", + degeneracy = 2.0, + kinetics = ArrheniusChargeTransfer(A=(312580,'cm^3/(mol*s)'), n=2.72776, Ea=(68.0852,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: C=C + [Li]OS(=O)(=C)C <=> O=S(=O)(C)CC[CH2] + [Lip] +Original entry: O=S(=O)(C)CC[CH2] + [Lip] <=> C=C + [Li]OS(=O)(=C)C """, ) entry( index = 7, - label = "C2H4 + C3H5LiO3 <=> C5H9O3 + Li", + label = "C5H9O3 + Li <=> C3H5LiO3 + C2H4", degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(129163,'cm^3/(mol*s)'), n=3.08128, Ea=(410.714,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.46068, dn = +|- 0.049352, dEa = +|- 0.282231 kJ/mol"""), + kinetics = ArrheniusChargeTransfer(A=(9.5603e+07,'cm^3/(mol*s)'), n=1.70021, Ea=(38.7352,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.1943783976602214,B=0.894154843812189,E=5.394280864555017,L=8.956244842828797,A=0.23494209646668668,comment='')), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: C=C + [Li]OC(=O)OCC <=> CCOC(=O)OC[CH2] + [Lip] +Original entry: CCOC(=O)OC[CH2] + [Lip] <=> C=C + [Li]OC(=O)OCC """, ) diff --git a/input/kinetics/families/Cation_Li_Abstraction/groups.py b/input/kinetics/families/Cation_Li_Abstraction/groups.py index dc4214c885..e907f99258 100644 --- a/input/kinetics/families/Cation_Li_Abstraction/groups.py +++ b/input/kinetics/families/Cation_Li_Abstraction/groups.py @@ -2,42 +2,100 @@ # encoding: utf-8 name = "Cation_Li_Abstraction/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ + """ -template(reactants=["Root"], products=["RJ_R_Y","R2"], ownReverse=False) +template(reactants=["Root"], products=["RJ_R_Y", "R2"], ownReverse=False) reverse = "Cation_Beta_Scission" reversible = True -autoGenerated = True + reactantNum = 2 + productNum = 2 + +autoGenerated = True + allowChargedSpecies = True + electrons = -1 recipe(actions=[ - ['LOSE_RADICAL', '*1', 1], - ['BREAK_BOND', '*2', 1, '*3'], - ['FORM_BOND', '*1', 1, '*2'], - ['GAIN_CHARGE', '*3', 1] - ]) + ['LOSE_CHARGE', '*3', 1], + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*2', 1, '*3'], + ['GAIN_RADICAL', '*1', 1], +]) entry( index = 0, label = "Root", - group = + group = +""" +1 *1 R u0 {2,S} +2 *2 [Cl,F,H] u0 {1,S} +3 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_2ClFH->H", + group = +""" +1 *1 C u0 r0 {2,S} +2 *2 H u0 r0 {1,S} +3 *3 Li u0 p0 c+1 r0 +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_N-2ClFH->H", + group = +""" +1 *1 C u0 {2,S} +2 *2 [Cl,F] u0 {1,S} +3 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_N-2ClFH->H_2ClF->Cl", + group = """ -1 *1 R u1 -2 *3 Li u0 p0 c0 {3,S} -3 *2 [Cl,F,H] u0 2,S} +1 *1 C u0 {2,S} +2 *2 Cl u0 {1,S} +3 *3 Li u0 p0 c+1 """, kinetics = None, ) +entry( + index = 4, + label = "Root_N-2ClFH->H_N-2ClF->Cl", + group = +""" +1 *1 C u0 {2,S} +2 *2 F u0 {1,S} +3 *3 Li u0 p0 c+1 +""", + kinetics = None, +) tree( """ L1: Root + L2: Root_2ClFH->H + L2: Root_N-2ClFH->H + L3: Root_N-2ClFH->H_2ClF->Cl + L3: Root_N-2ClFH->H_N-2ClF->Cl """ ) + diff --git a/input/kinetics/families/Cation_Li_Abstraction/rules.py b/input/kinetics/families/Cation_Li_Abstraction/rules.py new file mode 100644 index 0000000000..ae9a7eff81 --- /dev/null +++ b/input/kinetics/families/Cation_Li_Abstraction/rules.py @@ -0,0 +1,82 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_Li_Abstraction/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusChargeTransfer(A=(62.0316,'m^3/(mol*s)'), n=2.36922, Ea=(79.4161,'kJ/mol'), V0=(0,'V'), alpha=0.166667, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=5.998356318514794e-16, var=505.91409392421104, Tref=1000.0, N=3, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 3 training reactions at node Root + Total Standard Deviation in ln(k): 45.09157225395358"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root +Total Standard Deviation in ln(k): 45.09157225395358""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root +Total Standard Deviation in ln(k): 45.09157225395358 +""", +) + +entry( + index = 2, + label = "Root_2ClFH->H", + kinetics = ArrheniusChargeTransferBM(A=(0.16967,'m^3/(mol*s)'), n=3.09275, w0=(329000,'J/mol'), E0=(32900,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_2ClFH->H',), comment="""BM rule fitted to 1 training reactions at node Root_2ClFH->H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_2ClFH->H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_2ClFH->H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 3, + label = "Root_N-2ClFH->H", + kinetics = ArrheniusChargeTransferBM(A=(0.00259259,'m^3/(mol*s)'), n=3.67979, w0=(464500,'J/mol'), E0=(46450,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.3891038420719923, var=3.145896398464165, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-2ClFH->H',), comment="""BM rule fitted to 2 training reactions at node Root_N-2ClFH->H + Total Standard Deviation in ln(k): 7.045944110173986"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-2ClFH->H +Total Standard Deviation in ln(k): 7.045944110173986""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-2ClFH->H +Total Standard Deviation in ln(k): 7.045944110173986 +""", +) + +entry( + index = 4, + label = "Root_N-2ClFH->H_2ClF->Cl", + kinetics = ArrheniusChargeTransferBM(A=(4264.72,'m^3/(mol*s)'), n=1.78731, w0=(398000,'J/mol'), E0=(39800,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-2ClFH->H_2ClF->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-2ClFH->H_2ClF->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-2ClFH->H_2ClF->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-2ClFH->H_2ClF->Cl +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 5, + label = "Root_N-2ClFH->H_N-2ClF->Cl", + kinetics = ArrheniusChargeTransferBM(A=(329.871,'m^3/(mol*s)'), n=2.2276, w0=(531000,'J/mol'), E0=(53100,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-2ClFH->H_N-2ClF->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-2ClFH->H_N-2ClF->Cl + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-2ClFH->H_N-2ClF->Cl +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-2ClFH->H_N-2ClF->Cl +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) diff --git a/input/kinetics/families/Cation_Li_Abstraction/training/dictionary.txt b/input/kinetics/families/Cation_Li_Abstraction/training/dictionary.txt index b40f87cb85..72b73869ee 100644 --- a/input/kinetics/families/Cation_Li_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/Cation_Li_Abstraction/training/dictionary.txt @@ -1,14 +1,3 @@ -HLi -1 *3 Li u0 p0 c0 {2,S} -2 *2 H u0 p0 c0 {1,S} - -CH3 -multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - CH4 1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 p0 c0 {1,S} @@ -19,9 +8,16 @@ CH4 Li 1 *3 Li u0 p0 c+1 -FLi -1 *2 F u0 p3 c0 {2,S} -2 *3 Li u0 p0 c0 {1,S} +CH3 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +HLi +1 *3 Li u0 p0 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} CH3F 1 *2 F u0 p3 c0 {2,S} @@ -30,8 +26,8 @@ CH3F 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} -ClLi -1 *2 Cl u0 p3 c0 {2,S} +FLi +1 *2 F u0 p3 c0 {2,S} 2 *3 Li u0 p0 c0 {1,S} CH3Cl @@ -41,3 +37,7 @@ CH3Cl 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} +ClLi +1 *2 Cl u0 p3 c0 {2,S} +2 *3 Li u0 p0 c0 {1,S} + diff --git a/input/kinetics/families/Cation_Li_Abstraction/training/reactions.py b/input/kinetics/families/Cation_Li_Abstraction/training/reactions.py index c97285e377..7d6cb1e14d 100644 --- a/input/kinetics/families/Cation_Li_Abstraction/training/reactions.py +++ b/input/kinetics/families/Cation_Li_Abstraction/training/reactions.py @@ -2,47 +2,47 @@ # encoding: utf-8 name = "Cation_Li_Abstraction/training" -shortDesc = u"Reaction kinetics used to generate rate rules" -longDesc = u""" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ Put kinetic parameters for specific reactions in this file to use as a training set for generating rate rules to populate this kinetics family. """ entry( index = 1, - label = "HLi + CH3 <=> CH4 + Li", - degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(79732.1,'cm^3/(mol*s)'), n=2.61156, Ea=(12.1363,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.39470212956669,B=1.6022203760198037,E=1.4946262264125265,L=10.49010693814182,A=0.4943151788298517,comment='')), + label = "CH4 + Li <=> CH3 + HLi", + degeneracy = 4.0, + kinetics = ArrheniusChargeTransfer(A=(678680,'cm^3/(mol*s)'), n=3.09275, Ea=(215.149,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.39470212956669,B=1.6022203760198037,E=1.4946262264125265,L=10.49010693814182,A=0.4943151788298517,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.37586, dn = +|- 0.0415605, dEa = +|- 0.237673 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: [CH3] + [Li][H] <=> [Lip] + C +Original entry: [Lip] + C <=> [CH3] + [Li][H] """, ) entry( index = 2, - label = "FLi + CH3 <=> CH3F + Li", + label = "CH3F + Li <=> CH3 + FLi", degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(4.14134e+06,'cm^3/(mol*s)'), n=2.18948, Ea=(140.779,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8681935378213759,B=2.373498032935028,E=0.32859248603303737,L=5.004153890392606,A=0.8849787213003473,comment='')), + kinetics = ArrheniusChargeTransfer(A=(3.29871e+08,'cm^3/(mol*s)'), n=2.2276, Ea=(25.9849,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8681935378213759,B=2.373498032935028,E=0.32859248603303737,L=5.004153890392606,A=0.8849787213003473,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.4013, dn = +|- 0.043947, dEa = +|- 0.251321 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: [CH3] + [Li]F <=> [Lip] + CF +Original entry: [Lip] + CF <=> [CH3] + [Li]F """, ) entry( index = 3, - label = "ClLi + CH3 <=> CH3Cl + Li", + label = "CH3Cl + Li <=> CH3 + ClLi", degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(1.57736e+07,'cm^3/(mol*s)'), n=1.91726, Ea=(119.96,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.40096476096442,B=0.7611537028291462,E=0.36695032193123533,L=5.182274882516309,A=0.578711830957878,comment='')), + kinetics = ArrheniusChargeTransfer(A=(4.26472e+09,'cm^3/(mol*s)'), n=1.78731, Ea=(-2.88557,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.40096476096442,B=0.7611537028291462,E=0.36695032193123533,L=5.182274882516309,A=0.578711830957878,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.33939, dn = +|- 0.0380613, dEa = +|- 0.217662 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: [CH3] + [Li]Cl <=> [Lip] + CCl +Original entry: [Lip] + CCl <=> [CH3] + [Li]Cl """, ) diff --git a/input/kinetics/families/Cation_NO_Ring_Opening/groups.py b/input/kinetics/families/Cation_NO_Ring_Opening/groups.py index 4717d6bdc3..afebd329c9 100644 --- a/input/kinetics/families/Cation_NO_Ring_Opening/groups.py +++ b/input/kinetics/families/Cation_NO_Ring_Opening/groups.py @@ -9,6 +9,7 @@ template(reactants=["Root"], products=["YJ"], ownReverse=False) +reverse = "Cation_NO_Ring_Opening_reverse" reversible = True reverseMap = {'*2': '*3', '*3': '*2'} @@ -20,32 +21,98 @@ autoGenerated = True allowChargedSpecies = True + electrons = -1 recipe(actions=[ - ['LOSE_RADICAL', '*2', '1'], - ['BREAK_BOND', '*1', 1, '*3'], - ['FORM_BOND', '*1', 1, '*2'], - ['GAIN_CHARGE', '*3', 1] - ]) + ['LOSE_CHARGE', '*3', 1], + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*1', 1, '*3'], + ['GAIN_RADICAL', '*2', 1], +]) entry( index = 0, label = "Root", - group = + group = +""" +1 *1 [O,N] u0 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 R u0 {1,S} +4 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_Ext-2R-R", + group = +""" +1 *1 [O,N] u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} {5,S} +3 R u0 {1,S} +4 *3 Li u0 p0 c+1 +5 C u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R", + group = """ -1 *1 [O,N] u0 {3,S} {4,S} -2 *2 R u[1,2] -3 R u0 {1,S} -4 *3 Li u0 p0 c0 {1,S} +1 *1 [O,N] u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} {5,S} +3 R u0 {1,S} +4 *3 Li u0 p0 c+1 +5 C u0 {2,S} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} {7,S} +7 C u0 {6,S} """, kinetics = None, ) +entry( + index = 3, + label = "Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_1NO->O", + group = +""" +1 *1 O u0 r1 {2,S} {3,S} +2 *2 C u[0,1] r1 {1,S} {5,S} +3 R u0 {1,S} +4 *3 Li u0 p0 c+1 +5 C u0 r1 {2,S} {6,[S,D,T,B,Q]} +6 C ux r1 {5,[S,D,T,B,Q]} {7,S} +7 C u0 r1 {6,S} +""", + kinetics = None, +) +entry( + index = 4, + label = "Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_N-1NO->O", + group = +""" +1 *1 N u0 r1 {2,S} {3,S} +2 *2 C u[0,1] r1 {1,S} {5,S} +3 R u0 {1,S} +4 *3 Li u0 p0 c+1 +5 C u0 r1 {2,S} {6,[S,D,T,B,Q]} +6 C ux r1 {5,[S,D,T,B,Q]} {7,S} +7 C u0 r1 {6,S} +""", + kinetics = None, +) tree( """ L1: Root + L2: Root_Ext-2R-R + L3: Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R + L4: Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_1NO->O + L4: Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_N-1NO->O """ ) + diff --git a/input/kinetics/families/Cation_NO_Ring_Opening/rules.py b/input/kinetics/families/Cation_NO_Ring_Opening/rules.py new file mode 100644 index 0000000000..c6d8adbb4d --- /dev/null +++ b/input/kinetics/families/Cation_NO_Ring_Opening/rules.py @@ -0,0 +1,82 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_NO_Ring_Opening/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusChargeTransfer(A=(58120,'m^3/(mol*s)'), n=1.21832, Ea=(50.6022,'kJ/mol'), V0=(0,'V'), alpha=0.125, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-1.5745685336101335e-15, var=45.176682218361336, Tref=1000.0, N=4, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 4 training reactions at node Root + Total Standard Deviation in ln(k): 13.474546453398474"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root +Total Standard Deviation in ln(k): 13.474546453398474""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root +Total Standard Deviation in ln(k): 13.474546453398474 +""", +) + +entry( + index = 2, + label = "Root_Ext-2R-R", + kinetics = ArrheniusChargeTransfer(A=(295357,'m^3/(mol*s)'), n=1.03263, Ea=(67.486,'kJ/mol'), V0=(0,'V'), alpha=0.166667, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-8.997534477772192e-16, var=47.31059998036416, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-2R-R',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-2R-R + Total Standard Deviation in ln(k): 13.789109401274187"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_Ext-2R-R +Total Standard Deviation in ln(k): 13.789109401274187""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_Ext-2R-R +Total Standard Deviation in ln(k): 13.789109401274187 +""", +) + +entry( + index = 3, + label = "Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R", + kinetics = ArrheniusChargeTransfer(A=(1674.36,'m^3/(mol*s)'), n=1.43292, Ea=(69.2534,'kJ/mol'), V0=(0,'V'), alpha=0.25, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-1.124691809721524e-16, var=3.4421337695732377, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 3.719382654880908"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 3.719382654880908""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 3.719382654880908 +""", +) + +entry( + index = 4, + label = "Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_1NO->O", + kinetics = ArrheniusChargeTransferBM(A=(714805,'m^3/(mol*s)'), n=0.521642, w0=(349800,'J/mol'), E0=(34980,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_1NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_1NO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_1NO->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_1NO->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 5, + label = "Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_N-1NO->O", + kinetics = ArrheniusChargeTransferBM(A=(3.92201,'m^3/(mol*s)'), n=2.34419, w0=(303700,'J/mol'), E0=(30370,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_N-1NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_N-1NO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_N-1NO->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_N-1NO->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) diff --git a/input/kinetics/families/Cation_NO_Ring_Opening/training/dictionary.txt b/input/kinetics/families/Cation_NO_Ring_Opening/training/dictionary.txt index 14cb6a5f39..bd44aa8f9b 100644 --- a/input/kinetics/families/Cation_NO_Ring_Opening/training/dictionary.txt +++ b/input/kinetics/families/Cation_NO_Ring_Opening/training/dictionary.txt @@ -1,14 +1,3 @@ -C2H4LiO -multiplicity 2 -1 *1 O u0 p2 c0 {2,S} {4,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 *2 C u1 p0 c0 {2,S} {7,S} {8,S} -4 *3 Li u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} - C2H4O 1 *1 O u0 p2 c0 {2,S} {3,S} 2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} @@ -21,23 +10,16 @@ C2H4O Li 1 *3 Li u0 p0 c+1 -C4H9LiN +C2H4LiO multiplicity 2 -1 *1 N u0 p1 c0 {4,S} {6,S} {15,S} -2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -5 *2 C u1 p0 c0 {3,S} {13,S} {14,S} -6 *3 Li u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {1,S} +1 *1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 *2 C u1 p0 c0 {2,S} {7,S} {8,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} C4H9N 1 *1 N u0 p1 c0 {4,S} {5,S} {14,S} @@ -55,28 +37,23 @@ C4H9N 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {1,S} -C6H12LiO +C4H9LiN multiplicity 2 -1 *1 O u0 p2 c0 {6,S} {8,S} -2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +1 *1 N u0 p1 c0 {4,S} {6,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} 3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} -5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} -6 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} -7 *2 C u1 p0 c0 {5,S} {19,S} {20,S} -8 *3 Li u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 *2 C u1 p0 c0 {3,S} {13,S} {14,S} +6 *3 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} C6H12O 1 *1 O u0 p2 c0 {6,S} {7,S} @@ -99,22 +76,28 @@ C6H12O 18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {7,S} -C4H8LiO +C6H12LiO multiplicity 2 -1 *1 O u0 p2 c0 {4,S} {6,S} -2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +1 *1 O u0 p2 c0 {6,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} 3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -5 *2 C u1 p0 c0 {3,S} {13,S} {14,S} -6 *3 Li u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +7 *2 C u1 p0 c0 {5,S} {19,S} {20,S} +8 *3 Li u0 p0 c0 {1,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} C4H8O 1 *1 O u0 p2 c0 {4,S} {5,S} @@ -131,3 +114,20 @@ C4H8O 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} +C4H8LiO +multiplicity 2 +1 *1 O u0 p2 c0 {4,S} {6,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 *2 C u1 p0 c0 {3,S} {13,S} {14,S} +6 *3 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/Cation_NO_Ring_Opening/training/reactions.py b/input/kinetics/families/Cation_NO_Ring_Opening/training/reactions.py index a2fa67d4bd..702f925e99 100644 --- a/input/kinetics/families/Cation_NO_Ring_Opening/training/reactions.py +++ b/input/kinetics/families/Cation_NO_Ring_Opening/training/reactions.py @@ -9,53 +9,53 @@ """ entry( index = 1, - label = "C2H4LiO <=> C2H4O + Li", - degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(7.79548e+09,'s^-1'), n=0.676137, Ea=(127.392,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.9429002183123382,B=0.4142522035781646,E=0.9271382422782674,L=0.5080999191526422,A=1.2701035125702795,comment='')), + label = "C2H4O + Li <=> C2H4LiO", + degeneracy = 2.0, + kinetics = ArrheniusChargeTransfer(A=(8.85706e+08,'cm^3/(mol*s)'), n=1.77542, Ea=(-0.0494826,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.9429002183123382,B=0.4142522035781646,E=0.9271382422782674,L=0.5080999191526422,A=1.2701035125702795,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.16129, dn = +|- 0.0194768, dEa = +|- 0.111383 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: [Li]OC[CH2] <=> [Lip] + O1CC1 +Original entry: [Lip] + O1CC1 <=> [Li]OC[CH2] """, ) entry( index = 2, - label = "C4H9LiN <=> C4H9N + Li", - degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(1.41052e+13,'s^-1'), n=-0.0966111, Ea=(37.9728,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.7063184659079954,B=0.6546888841685338,E=1.4167685288377097,L=7.086460323740072,A=0.6763993010322846,comment='')), + label = "C4H9N + Li <=> C4H9LiN", + degeneracy = 2.0, + kinetics = ArrheniusChargeTransfer(A=(7.84401e+06,'cm^3/(mol*s)'), n=2.34419, Ea=(76.6884,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.7063184659079954,B=0.6546888841685338,E=1.4167685288377097,L=7.086460323740072,A=0.6763993010322846,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.4264, dn = +|- 0.0462593, dEa = +|- 0.264544 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: [Li]NCCC[CH2] <=> [Lip] + N1CCCC1 +Original entry: [Lip] + N1CCCC1 <=> [Li]NCCC[CH2] """, ) entry( index = 3, - label = "C6H12LiO <=> C6H12O + Li", - degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(685907,'s^-1'), n=0.809304, Ea=(91.8794,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8745309700808286,B=0.6489379258617733,E=0.27349172242979114,L=6.280608540134562,A=0.35178208431790287,comment='')), + label = "C6H12O + Li <=> C6H12LiO", + degeneracy = 2.0, + kinetics = ArrheniusChargeTransfer(A=(1.42961e+12,'cm^3/(mol*s)'), n=0.521642, Ea=(61.8184,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8745309700808286,B=0.6489379258617733,E=0.27349172242979114,L=6.280608540134562,A=0.35178208431790287,comment=''), comment="""Fitted to 50 data points; dA = *|/ 3.24532, dn = +|- 0.153333, dEa = +|- 0.876872 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: [Li]OCCCCC[CH2] <=> [Lip] + O1CCCCCC1 +Original entry: [Lip] + O1CCCCCC1 <=> [Li]OCCCCC[CH2] """, ) entry( index = 4, - label = "C4H8LiO <=> C4H8O + Li", - degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(9.68382e+12,'s^-1'), n=-0.0538311, Ea=(99.5874,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.975919765798433,B=0.5933221434562257,E=0.10249027371088437,L=4.734916369654065,A=0.4382337255257122,comment='')), + label = "C4H8O + Li <=> C4H8LiO", + degeneracy = 2.0, + kinetics = ArrheniusChargeTransfer(A=(1.83813e+16,'cm^3/(mol*s)'), n=0.232048, Ea=(63.9513,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.975919765798433,B=0.5933221434562257,E=0.10249027371088437,L=4.734916369654065,A=0.4382337255257122,comment=''), comment="""Fitted to 50 data points; dA = *|/ 2.45172, dn = +|- 0.116808, dEa = +|- 0.667992 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: [Li]OCCC[CH2] <=> [Lip] + O1CCCC1 +Original entry: [Lip] + O1CCCC1 <=> [Li]OCCC[CH2] """, ) diff --git a/input/kinetics/families/Cation_NO_Substitution/groups.py b/input/kinetics/families/Cation_NO_Substitution/groups.py index 13795195a6..10139c8e7e 100644 --- a/input/kinetics/families/Cation_NO_Substitution/groups.py +++ b/input/kinetics/families/Cation_NO_Substitution/groups.py @@ -9,10 +9,9 @@ template(reactants=["Root"], products=["O-RR_or_RRrad", "YJ"], ownReverse=False) +reverse = "Cation_NO_Substitution_reverse" reversible = True -reverseMap = {'*2': '*3', '*3': '*2'} - reactantNum = 2 productNum = 2 @@ -20,31 +19,383 @@ autoGenerated = True allowChargedSpecies = True + electrons = -1 recipe(actions=[ - ['LOSE_RADICAL', '*2', '1'], - ['BREAK_BOND', '*1', 1, '*3'], - ['FORM_BOND', '*1', 1, '*2'], - ['GAIN_CHARGE', '*3', 1]]) + ['LOSE_CHARGE', '*3', 1], + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*1', 1, '*3'], + ['GAIN_RADICAL', '*2', 1], +]) entry( index = 0, label = "Root", - group = + group = """ -1 *3 Li u0 p0 c0 {2,S} -2 *1 [O,N] u0 {1,S} {3,S} -3 R u0 {2,S} -4 *2 R u[1,2] +1 *1 [O,N] u0 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 R u0 {1,S} +4 *3 Li u0 p0 c+1 """, kinetics = None, ) +entry( + index = 1, + label = "Root_1NO->O", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 R u0 {1,S} +4 *3 Li u0 p0 c+1 +""", + kinetics = None, +) +entry( + index = 2, + label = "Root_1NO->O_Ext-3R-R", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 R u0 {1,S} +3 C u0 {1,S} {5,S} +4 *3 Li u0 p0 c+1 +5 C u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_1NO->O_Ext-3R-R_2R->C", + group = +""" +1 *1 O u0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} +3 C u0 r0 {1,S} {5,S} +4 *3 Li u0 p0 c+1 r0 +5 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_1NO->O_Ext-3R-R_N-2R->C", + group = +""" +1 *1 O u0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} {5,S} +4 *3 Li u0 p0 c+1 r0 +5 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Root_1NO->O_3R->C", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 C u0 {1,S} +4 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 6, + label = "Root_1NO->O_3R->C_2R->C", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} +3 C u0 {1,S} +4 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 7, + label = "Root_1NO->O_3R->C_2R->C_Ext-2C-R", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} {5,[S,D,T,B,Q]} +3 C u0 {1,S} +4 *3 Li u0 p0 c+1 +5 R!H ux {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 8, + label = "Root_1NO->O_3R->C_N-2R->C", + group = +""" +1 *1 O u0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} +4 *3 Li u0 p0 c+1 r0 +""", + kinetics = None, +) + +entry( + index = 9, + label = "Root_1NO->O_N-3R->C", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 10, + label = "Root_1NO->O_N-3R->C_2R->C", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 11, + label = "Root_1NO->O_N-3R->C_2R->C_Ext-2C-R", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} {5,[S,D,T,B,Q]} +3 H u0 {1,S} +4 *3 Li u0 p0 c+1 +5 R!H ux {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 12, + label = "Root_1NO->O_N-3R->C_N-2R->C", + group = +""" +1 *1 O u0 r0 {2,S} {3,S} +2 *2 H u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u0 p0 c+1 r0 +""", + kinetics = None, +) + +entry( + index = 13, + label = "Root_N-1NO->O", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 R u0 {1,S} +4 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 14, + label = "Root_N-1NO->O_Ext-2R-R", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 C u0 {1,S} {5,S} +3 H u0 {1,S} +4 *3 Li u0 p0 c+1 +5 C u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 15, + label = "Root_N-1NO->O_Ext-2R-R_Ext-1N-R", + group = +""" +1 *1 N u0 r0 {2,S} {3,S} {6,[S,D,T,B,Q]} +2 *2 C u0 r0 {1,S} {5,S} +3 H u0 r0 {1,S} +4 *3 Li u0 p0 c+1 r0 +5 C u0 r0 {2,S} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 16, + label = "Root_N-1NO->O_2R->C", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 17, + label = "Root_N-1NO->O_2R->C_Ext-1N-R", + group = +""" +1 *1 N u0 {2,S} {3,S} {5,S} +2 *2 C u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u0 p0 c+1 +5 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 18, + label = "Root_N-1NO->O_2R->C_Ext-1N-R_Ext-5R!H-R", + group = +""" +1 *1 N u0 {2,S} {3,S} {5,S} +2 *2 C u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u0 p0 c+1 +5 C u0 r0 {1,S} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 19, + label = "Root_N-1NO->O_N-2R->C", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 H u[0,1] {1,S} +3 R u0 {1,S} +4 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 20, + label = "Root_N-1NO->O_N-2R->C_3R->H", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 H u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 21, + label = "Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R", + group = +""" +1 *1 N u0 {2,S} {3,S} {5,S} +2 *2 H u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u0 p0 c+1 +5 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 22, + label = "Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R_Ext-5R!H-R", + group = +""" +1 *1 N u0 r0 {2,S} {3,S} {5,S} +2 *2 H u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u0 p0 c+1 r0 +5 C u0 r0 {1,S} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 23, + label = "Root_N-1NO->O_N-2R->C_N-3R->H", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 H u[0,1] {1,S} +3 C u0 {1,S} +4 *3 Li u0 p0 c+1 +""", + kinetics = None, +) + +entry( + index = 24, + label = "Root_N-1NO->O_N-2R->C_N-3R->H_Ext-3C-R", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 H u[0,1] {1,S} +3 C u0 {1,S} {5,[S,D,T,B,Q]} +4 *3 Li u0 p0 c+1 +5 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) tree( """ L1: Root + L2: Root_1NO->O + L3: Root_1NO->O_Ext-3R-R + L4: Root_1NO->O_Ext-3R-R_2R->C + L4: Root_1NO->O_Ext-3R-R_N-2R->C + L3: Root_1NO->O_3R->C + L4: Root_1NO->O_3R->C_2R->C + L5: Root_1NO->O_3R->C_2R->C_Ext-2C-R + L4: Root_1NO->O_3R->C_N-2R->C + L3: Root_1NO->O_N-3R->C + L4: Root_1NO->O_N-3R->C_2R->C + L5: Root_1NO->O_N-3R->C_2R->C_Ext-2C-R + L4: Root_1NO->O_N-3R->C_N-2R->C + L2: Root_N-1NO->O + L3: Root_N-1NO->O_Ext-2R-R + L4: Root_N-1NO->O_Ext-2R-R_Ext-1N-R + L3: Root_N-1NO->O_2R->C + L4: Root_N-1NO->O_2R->C_Ext-1N-R + L5: Root_N-1NO->O_2R->C_Ext-1N-R_Ext-5R!H-R + L3: Root_N-1NO->O_N-2R->C + L4: Root_N-1NO->O_N-2R->C_3R->H + L5: Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R + L6: Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R_Ext-5R!H-R + L4: Root_N-1NO->O_N-2R->C_N-3R->H + L5: Root_N-1NO->O_N-2R->C_N-3R->H_Ext-3C-R """ ) + diff --git a/input/kinetics/families/Cation_NO_Substitution/rules.py b/input/kinetics/families/Cation_NO_Substitution/rules.py new file mode 100644 index 0000000000..e699ff1c98 --- /dev/null +++ b/input/kinetics/families/Cation_NO_Substitution/rules.py @@ -0,0 +1,382 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cation_NO_Substitution/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusChargeTransfer(A=(0.339735,'m^3/(mol*s)'), n=2.63972, Ea=(71.3307,'kJ/mol'), V0=(0,'V'), alpha=0.0277778, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=3.823952153053182e-15, var=9.193633917678232, Tref=1000.0, N=18, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 18 training reactions at node Root + Total Standard Deviation in ln(k): 6.078558387753341"""), + rank = 11, + shortDesc = """BM rule fitted to 18 training reactions at node Root +Total Standard Deviation in ln(k): 6.078558387753341""", + longDesc = +""" +BM rule fitted to 18 training reactions at node Root +Total Standard Deviation in ln(k): 6.078558387753341 +""", +) + +entry( + index = 2, + label = "Root_1NO->O", + kinetics = ArrheniusChargeTransfer(A=(1.30887,'m^3/(mol*s)'), n=2.52389, Ea=(51.775,'kJ/mol'), V0=(0,'V'), alpha=0.0625, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-2.249383619443048e-16, var=2.336282225810139, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1NO->O',), comment="""BM rule fitted to 8 training reactions at node Root_1NO->O + Total Standard Deviation in ln(k): 3.0642178763170635"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_1NO->O +Total Standard Deviation in ln(k): 3.0642178763170635""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_1NO->O +Total Standard Deviation in ln(k): 3.0642178763170635 +""", +) + +entry( + index = 3, + label = "Root_N-1NO->O", + kinetics = ArrheniusChargeTransfer(A=(0.115488,'m^3/(mol*s)'), n=2.73237, Ea=(86.9753,'kJ/mol'), V0=(0,'V'), alpha=0.05, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-7.422965944162058e-16, var=0.7852653031721386, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1NO->O',), comment="""BM rule fitted to 10 training reactions at node Root_N-1NO->O + Total Standard Deviation in ln(k): 1.7764999259866798"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1NO->O +Total Standard Deviation in ln(k): 1.7764999259866798""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root_N-1NO->O +Total Standard Deviation in ln(k): 1.7764999259866798 +""", +) + +entry( + index = 4, + label = "Root_1NO->O_Ext-3R-R", + kinetics = ArrheniusChargeTransfer(A=(0.731943,'m^3/(mol*s)'), n=2.46517, Ea=(51.9321,'kJ/mol'), V0=(0,'V'), alpha=0.25, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=14.899976043759057, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1NO->O_Ext-3R-R',), comment="""BM rule fitted to 2 training reactions at node Root_1NO->O_Ext-3R-R + Total Standard Deviation in ln(k): 7.738375049435379"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1NO->O_Ext-3R-R +Total Standard Deviation in ln(k): 7.738375049435379""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1NO->O_Ext-3R-R +Total Standard Deviation in ln(k): 7.738375049435379 +""", +) + +entry( + index = 5, + label = "Root_1NO->O_3R->C", + kinetics = ArrheniusChargeTransfer(A=(0.0537704,'m^3/(mol*s)'), n=2.99372, Ea=(52.8544,'kJ/mol'), V0=(0,'V'), alpha=0.166667, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=2.249383619443048e-16, var=0.6252581610901395, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1NO->O_3R->C',), comment="""BM rule fitted to 3 training reactions at node Root_1NO->O_3R->C + Total Standard Deviation in ln(k): 1.585209527596837"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1NO->O_3R->C +Total Standard Deviation in ln(k): 1.585209527596837""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1NO->O_3R->C +Total Standard Deviation in ln(k): 1.585209527596837 +""", +) + +entry( + index = 6, + label = "Root_1NO->O_N-3R->C", + kinetics = ArrheniusChargeTransfer(A=(46.9384,'m^3/(mol*s)'), n=2.09322, Ea=(50.5908,'kJ/mol'), V0=(0,'V'), alpha=0.166667, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=2.249383619443048e-16, var=5.090793804312459, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1NO->O_N-3R->C',), comment="""BM rule fitted to 3 training reactions at node Root_1NO->O_N-3R->C + Total Standard Deviation in ln(k): 4.5232411574409275"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1NO->O_N-3R->C +Total Standard Deviation in ln(k): 4.5232411574409275""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1NO->O_N-3R->C +Total Standard Deviation in ln(k): 4.5232411574409275 +""", +) + +entry( + index = 7, + label = "Root_N-1NO->O_Ext-2R-R", + kinetics = ArrheniusChargeTransfer(A=(0.3923,'m^3/(mol*s)'), n=2.66478, Ea=(99.8333,'kJ/mol'), V0=(0,'V'), alpha=0.25, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=2.81172952430381e-16, var=0.8047578317736759, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1NO->O_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-2R-R + Total Standard Deviation in ln(k): 1.7984136712681347"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-2R-R +Total Standard Deviation in ln(k): 1.7984136712681347""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-2R-R +Total Standard Deviation in ln(k): 1.7984136712681347 +""", +) + +entry( + index = 8, + label = "Root_N-1NO->O_2R->C", + kinetics = ArrheniusChargeTransfer(A=(0.873751,'m^3/(mol*s)'), n=2.65999, Ea=(93.4166,'kJ/mol'), V0=(0,'V'), alpha=0.166667, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-7.497945398143493e-16, var=0.9378755998816197, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1NO->O_2R->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1NO->O_2R->C + Total Standard Deviation in ln(k): 1.9414651894386081"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1NO->O_2R->C +Total Standard Deviation in ln(k): 1.9414651894386081""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1NO->O_2R->C +Total Standard Deviation in ln(k): 1.9414651894386081 +""", +) + +entry( + index = 9, + label = "Root_N-1NO->O_N-2R->C", + kinetics = ArrheniusChargeTransfer(A=(0.0210276,'m^3/(mol*s)'), n=2.80284, Ea=(77.9672,'kJ/mol'), V0=(0,'V'), alpha=0.1, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=2.5642973261650746e-15, var=0.65182806422055, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1NO->O_N-2R->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-1NO->O_N-2R->C + Total Standard Deviation in ln(k): 1.618540298175747"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1NO->O_N-2R->C +Total Standard Deviation in ln(k): 1.618540298175747""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-1NO->O_N-2R->C +Total Standard Deviation in ln(k): 1.618540298175747 +""", +) + +entry( + index = 10, + label = "Root_1NO->O_Ext-3R-R_2R->C", + kinetics = ArrheniusChargeTransferBM(A=(0.137812,'m^3/(mol*s)'), n=2.70251, w0=(349800,'J/mol'), E0=(34980,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_Ext-3R-R_2R->C',), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_2R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_2R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_2R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 11, + label = "Root_1NO->O_Ext-3R-R_N-2R->C", + kinetics = ArrheniusChargeTransferBM(A=(3.88747,'m^3/(mol*s)'), n=2.22783, w0=(400300,'J/mol'), E0=(40030,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_Ext-3R-R_N-2R->C',), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_N-2R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 12, + label = "Root_1NO->O_3R->C_2R->C", + kinetics = ArrheniusChargeTransfer(A=(0.00621408,'m^3/(mol*s)'), n=3.375, Ea=(58.8965,'kJ/mol'), V0=(0,'V'), alpha=0.25, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=1.6870377145822858e-16, var=0.7135037538998786, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1NO->O_3R->C_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_1NO->O_3R->C_2R->C + Total Standard Deviation in ln(k): 1.6933827077834618"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1NO->O_3R->C_2R->C +Total Standard Deviation in ln(k): 1.6933827077834618""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1NO->O_3R->C_2R->C +Total Standard Deviation in ln(k): 1.6933827077834618 +""", +) + +entry( + index = 13, + label = "Root_1NO->O_3R->C_N-2R->C", + kinetics = ArrheniusChargeTransferBM(A=(4.02602,'m^3/(mol*s)'), n=2.23116, w0=(400300,'J/mol'), E0=(40030,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_3R->C_N-2R->C',), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_N-2R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 14, + label = "Root_1NO->O_N-3R->C_2R->C", + kinetics = ArrheniusChargeTransfer(A=(9.68195,'m^3/(mol*s)'), n=2.46198, Ea=(51.4641,'kJ/mol'), V0=(0,'V'), alpha=0.25, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=8.435188572911429e-17, var=0.19634980008381608, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1NO->O_N-3R->C_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_1NO->O_N-3R->C_2R->C + Total Standard Deviation in ln(k): 0.8883256884075514"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1NO->O_N-3R->C_2R->C +Total Standard Deviation in ln(k): 0.8883256884075514""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1NO->O_N-3R->C_2R->C +Total Standard Deviation in ln(k): 0.8883256884075514 +""", +) + +entry( + index = 15, + label = "Root_1NO->O_N-3R->C_N-2R->C", + kinetics = ArrheniusChargeTransferBM(A=(1103.21,'m^3/(mol*s)'), n=1.35569, w0=(400300,'J/mol'), E0=(40030,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_N-3R->C_N-2R->C',), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_N-2R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 16, + label = "Root_N-1NO->O_Ext-2R-R_Ext-1N-R", + kinetics = ArrheniusChargeTransferBM(A=(117.529,'m^3/(mol*s)'), n=2.07905, w0=(303700,'J/mol'), E0=(30370,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_Ext-2R-R_Ext-1N-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-2R-R_Ext-1N-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-2R-R_Ext-1N-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-2R-R_Ext-1N-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 17, + label = "Root_N-1NO->O_2R->C_Ext-1N-R", + kinetics = ArrheniusChargeTransfer(A=(2.17011,'m^3/(mol*s)'), n=2.5453, Ea=(97.3379,'kJ/mol'), V0=(0,'V'), alpha=0.25, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=2.81172952430381e-17, var=0.32578247857116904, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1NO->O_2R->C_Ext-1N-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1NO->O_2R->C_Ext-1N-R + Total Standard Deviation in ln(k): 1.1442498152233505"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1NO->O_2R->C_Ext-1N-R +Total Standard Deviation in ln(k): 1.1442498152233505""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1NO->O_2R->C_Ext-1N-R +Total Standard Deviation in ln(k): 1.1442498152233505 +""", +) + +entry( + index = 18, + label = "Root_N-1NO->O_N-2R->C_3R->H", + kinetics = ArrheniusChargeTransfer(A=(0.0395507,'m^3/(mol*s)'), n=2.73403, Ea=(82.3125,'kJ/mol'), V0=(0,'V'), alpha=0.166667, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-6.748150858329144e-16, var=0.700188362203178, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1NO->O_N-2R->C_3R->H',), comment="""BM rule fitted to 3 training reactions at node Root_N-1NO->O_N-2R->C_3R->H + Total Standard Deviation in ln(k): 1.6775073567792615"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1NO->O_N-2R->C_3R->H +Total Standard Deviation in ln(k): 1.6775073567792615""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1NO->O_N-2R->C_3R->H +Total Standard Deviation in ln(k): 1.6775073567792615 +""", +) + +entry( + index = 19, + label = "Root_N-1NO->O_N-2R->C_N-3R->H", + kinetics = ArrheniusChargeTransfer(A=(0.00815164,'m^3/(mol*s)'), n=2.90606, Ea=(71.4493,'kJ/mol'), V0=(0,'V'), alpha=0.25, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-2.81172952430381e-16, var=0.16223107893088848, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1NO->O_N-2R->C_N-3R->H',), comment="""BM rule fitted to 2 training reactions at node Root_N-1NO->O_N-2R->C_N-3R->H + Total Standard Deviation in ln(k): 0.8074655781874773"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1NO->O_N-2R->C_N-3R->H +Total Standard Deviation in ln(k): 0.8074655781874773""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1NO->O_N-2R->C_N-3R->H +Total Standard Deviation in ln(k): 0.8074655781874773 +""", +) + +entry( + index = 20, + label = "Root_1NO->O_3R->C_2R->C_Ext-2C-R", + kinetics = ArrheniusChargeTransferBM(A=(0.000236033,'m^3/(mol*s)'), n=3.84908, w0=(349800,'J/mol'), E0=(34980,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_3R->C_2R->C_Ext-2C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_2R->C_Ext-2C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_2R->C_Ext-2C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_2R->C_Ext-2C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 21, + label = "Root_1NO->O_N-3R->C_2R->C_Ext-2C-R", + kinetics = ArrheniusChargeTransferBM(A=(0.609636,'m^3/(mol*s)'), n=2.90468, w0=(349800,'J/mol'), E0=(34980,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_N-3R->C_2R->C_Ext-2C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_2R->C_Ext-2C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_2R->C_Ext-2C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_2R->C_Ext-2C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 22, + label = "Root_N-1NO->O_2R->C_Ext-1N-R_Ext-5R!H-R", + kinetics = ArrheniusChargeTransferBM(A=(1.61257,'m^3/(mol*s)'), n=2.55041, w0=(303700,'J/mol'), E0=(30370,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_2R->C_Ext-1N-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_2R->C_Ext-1N-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_2R->C_Ext-1N-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1NO->O_2R->C_Ext-1N-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 23, + label = "Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R", + kinetics = ArrheniusChargeTransfer(A=(0.00998483,'m^3/(mol*s)'), n=2.88005, Ea=(79.901,'kJ/mol'), V0=(0,'V'), alpha=0.25, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=1.124691809721524e-16, var=2.344383112979754, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R + Total Standard Deviation in ln(k): 3.069525754438298"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R +Total Standard Deviation in ln(k): 3.069525754438298""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R +Total Standard Deviation in ln(k): 3.069525754438298 +""", +) + +entry( + index = 24, + label = "Root_N-1NO->O_N-2R->C_N-3R->H_Ext-3C-R", + kinetics = ArrheniusChargeTransferBM(A=(0.00331961,'m^3/(mol*s)'), n=3.0459, w0=(344200,'J/mol'), E0=(34420,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_N-2R->C_N-3R->H_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_N-2R->C_N-3R->H_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_N-2R->C_N-3R->H_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1NO->O_N-2R->C_N-3R->H_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 25, + label = "Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R_Ext-5R!H-R", + kinetics = ArrheniusChargeTransferBM(A=(0.00225166,'m^3/(mol*s)'), n=2.99604, w0=(344200,'J/mol'), E0=(34420,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) diff --git a/input/kinetics/families/Cation_NO_Substitution/training/dictionary.txt b/input/kinetics/families/Cation_NO_Substitution/training/dictionary.txt index b5a33b3079..51072ca4bb 100644 --- a/input/kinetics/families/Cation_NO_Substitution/training/dictionary.txt +++ b/input/kinetics/families/Cation_NO_Substitution/training/dictionary.txt @@ -1,21 +1,3 @@ -C2H5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} - -CH3LiO -1 *1 O u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -3 *3 Li u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} - C3H8O 1 *1 O u0 p2 c0 {2,S} {4,S} 2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} @@ -33,12 +15,35 @@ C3H8O Li 1 *3 Li u0 p0 c+1 -CH3 +CH3LiO +1 *1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C2H5 multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C2H7N +1 *1 N u0 p1 c0 {2,S} {3,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} CH4LiN 1 *1 N u0 p1 c0 {2,S} {3,S} {7,S} @@ -49,9 +54,16 @@ CH4LiN 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {1,S} -C2H7N +CH3 +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C2H7N-2 1 *1 N u0 p1 c0 {2,S} {3,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} 3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} @@ -59,11 +71,7 @@ C2H7N 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {1,S} - -H -multiplicity 2 -1 *2 H u1 p0 c0 +10 *2 H u0 p0 c0 {1,S} C2H6LiN 1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} @@ -77,23 +85,30 @@ C2H6LiN 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -C2H7N-2 -1 *1 N u0 p1 c0 {2,S} {3,S} {10,S} -2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -4 H u0 p0 c0 {2,S} +H +multiplicity 2 +1 *2 H u1 p0 c0 + +C3H9N +1 *1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 *2 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} -C3H9N +C3H9N-2 1 *1 N u0 p1 c0 {2,S} {4,S} {13,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} 3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} @@ -116,11 +131,11 @@ C2H6LiN-2 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {1,S} -C3H9N-2 +C3H9N-3 1 *1 N u0 p1 c0 {2,S} {4,S} {13,S} 2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} 3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} @@ -129,7 +144,7 @@ C3H9N-2 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {1,S} +13 *2 H u0 p0 c0 {1,S} C3H8LiN 1 *1 N u0 p1 c0 {2,S} {4,S} {5,S} @@ -146,30 +161,21 @@ C3H8LiN 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -C3H9N-3 -1 *1 N u0 p1 c0 {2,S} {4,S} {13,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 *2 H u0 p0 c0 {1,S} +H2O +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} HLiO 1 *1 O u0 p2 c0 {2,S} {3,S} 2 *3 Li u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} -H2O -1 *1 O u0 p2 c0 {2,S} {3,S} +H3N +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} 2 *2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} H2LiN 1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} @@ -177,12 +183,6 @@ H2LiN 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} -H3N -1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - CH4O 1 *1 O u0 p2 c0 {2,S} {6,S} 2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} @@ -219,17 +219,6 @@ C2H6O 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} -C2H5LiO -1 *1 O u0 p2 c0 {2,S} {4,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 *3 Li u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} - C2H6O-2 1 *1 O u0 p2 c0 {2,S} {9,S} 2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} @@ -241,6 +230,17 @@ C2H6O-2 8 H u0 p0 c0 {3,S} 9 *2 H u0 p0 c0 {1,S} +C2H5LiO +1 *1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + C2H7N-3 1 *1 N u0 p1 c0 {2,S} {9,S} {10,S} 2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} diff --git a/input/kinetics/families/Cation_NO_Substitution/training/reactions.py b/input/kinetics/families/Cation_NO_Substitution/training/reactions.py index 6d46893975..c22ead2a11 100644 --- a/input/kinetics/families/Cation_NO_Substitution/training/reactions.py +++ b/input/kinetics/families/Cation_NO_Substitution/training/reactions.py @@ -9,235 +9,235 @@ """ entry( index = 1, - label = "C2H5 + CH3LiO <=> C3H8O + Li", + label = "C3H8O + Li <=> CH3LiO + C2H5", degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(0.00266112,'cm^3/(mol*s)'), n=4.54216, Ea=(65.2952,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + kinetics = ArrheniusChargeTransfer(A=(236.033,'cm^3/(mol*s)'), n=3.84908, Ea=(56.4483,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07254, dn = +|- 0.00912116, dEa = +|- 0.0521614 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: [Li]OC + C[CH2] <=> [Lip] + COCC +Original entry: [Lip] + COCC <=> [Li]OC + C[CH2] """, ) entry( index = 2, - label = "CH3 + CH4LiN <=> C2H7N + Li", - degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(514.959,'cm^3/(mol*s)'), n=2.75171, Ea=(19.1236,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=5.9720845035693655,B=-11.11835148496454,E=1.2672065293713617,L=34.51723438776737,A=-10.461680798130194,comment='')), + label = "C2H7N + Li <=> CH4LiN + CH3", + degeneracy = 2.0, + kinetics = ArrheniusChargeTransfer(A=(5.84081e+06,'cm^3/(mol*s)'), n=2.5402, Ea=(97.8358,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=5.9720845035693655,B=-11.11835148496454,E=1.2672065293713617,L=34.51723438776737,A=-10.461680798130194,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.31573, dn = +|- 0.0357396, dEa = +|- 0.204385 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: [Li]NC + [CH3] <=> [Lip] + CNC +Original entry: [Lip] + CNC <=> [Li]NC + [CH3] """, ) entry( index = 3, - label = "H + C2H6LiN <=> C2H7N-2 + Li", + label = "C2H7N-2 + Li <=> C2H6LiN + H", degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(8.98085e+08,'cm^3/(mol*s)'), n=1.22191, Ea=(-78.8037,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.996332219215656,B=1.029302623121347,E=1.007550487792502,L=7.3685642232941575,A=0.4814345945968402,comment='')), + kinetics = ArrheniusChargeTransfer(A=(20017.2,'cm^3/(mol*s)'), n=2.76621, Ea=(72.0709,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.996332219215656,B=1.029302623121347,E=1.007550487792502,L=7.3685642232941575,A=0.4814345945968402,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.20383, dn = +|- 0.024163, dEa = +|- 0.138181 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: [Li]N(C)C + [H] <=> [Lip] + CNC +Original entry: [Lip] + CNC <=> [Li]N(C)C + [H] """, ) entry( index = 4, - label = "C2H5 + CH4LiN <=> C3H9N + Li", + label = "C3H9N + Li <=> CH4LiN + C2H5", degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(57.4636,'cm^3/(mol*s)'), n=2.93295, Ea=(29.2672,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.9175438008860265,B=1.1395826064596657,E=0.4944811262263229,L=5.415263196320309,A=0.6943364764189893,comment='')), + kinetics = ArrheniusChargeTransfer(A=(1.17529e+08,'cm^3/(mol*s)'), n=2.07905, Ea=(110.968,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.9175438008860265,B=1.1395826064596657,E=0.4944811262263229,L=5.415263196320309,A=0.6943364764189893,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.06164, dn = +|- 0.00779066, dEa = +|- 0.0445526 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: [Li]NC + C[CH2] <=> [Lip] + CNCC +Original entry: [Lip] + CNCC <=> [Li]NC + C[CH2] """, ) entry( index = 5, - label = "CH3 + C2H6LiN-2 <=> C3H9N-2 + Li", + label = "C3H9N-2 + Li <=> C2H6LiN-2 + CH3", degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(563.399,'cm^3/(mol*s)'), n=2.71918, Ea=(25.4344,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.877486735996646,B=0.6916407047808263,E=0.748415650862252,L=5.385263016210897,A=0.5210754074032086,comment='')), + kinetics = ArrheniusChargeTransfer(A=(1.61257e+06,'cm^3/(mol*s)'), n=2.55041, Ea=(96.84,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.877486735996646,B=0.6916407047808263,E=0.748415650862252,L=5.385263016210897,A=0.5210754074032086,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.25373, dn = +|- 0.029453, dEa = +|- 0.168434 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: [Li]NCC + [CH3] <=> [Lip] + CNCC +Original entry: [Lip] + CNCC <=> [Li]NCC + [CH3] """, ) entry( index = 6, - label = "H + C3H8LiN <=> C3H9N-3 + Li", + label = "C3H9N-3 + Li <=> C3H8LiN + H", degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(2.33693e+09,'cm^3/(mol*s)'), n=1.12822, Ea=(-71.4349,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.1131935806214712,B=1.1556454917670655,E=1.2169728270193971,L=7.839572648134702,A=0.31656236651087616,comment='')), + kinetics = ArrheniusChargeTransfer(A=(3319.61,'cm^3/(mol*s)'), n=3.0459, Ea=(70.8277,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.1131935806214712,B=1.1556454917670655,E=1.2169728270193971,L=7.839572648134702,A=0.31656236651087616,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.28575, dn = +|- 0.0327372, dEa = +|- 0.187215 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: [Li]N(C)CC + [H] <=> [Lip] + CNCC +Original entry: [Lip] + CNCC <=> [Li]N(C)CC + [H] """, ) entry( index = 7, - label = "H + HLiO <=> H2O + Li", - degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(2.03649e+11,'cm^3/(mol*s)'), n=0.812216, Ea=(-21.6525,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6576610150461983,B=2.4435784684265482,E=0.404796645816695,L=7.698368077501874,A=0.9750486732350473,comment='')), + label = "H2O + Li <=> HLiO + H", + degeneracy = 2.0, + kinetics = ArrheniusChargeTransfer(A=(2.20642e+09,'cm^3/(mol*s)'), n=1.35569, Ea=(48.8442,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6576610150461983,B=2.4435784684265482,E=0.404796645816695,L=7.698368077501874,A=0.9750486732350473,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.12448, dn = +|- 0.0152811, dEa = +|- 0.0873886 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: [Li]O + [H] <=> [Lip] + O +Original entry: [Lip] + O <=> [Li]O + [H] """, ) entry( index = 8, - label = "H + H2LiN <=> H3N + Li", - degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(4.12322e+09,'cm^3/(mol*s)'), n=1.12657, Ea=(-57.4909,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9471505265788214,B=1.7274624400621788,E=0.6115119617819315,L=6.871072605917964,A=0.6704069036466952,comment='')), + label = "H3N + Li <=> H2LiN + H", + degeneracy = 3.0, + kinetics = ArrheniusChargeTransfer(A=(1.86167e+06,'cm^3/(mol*s)'), n=2.44198, Ea=(87.1355,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9471505265788214,B=1.7274624400621788,E=0.6115119617819315,L=6.871072605917964,A=0.6704069036466952,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.22038, dn = +|- 0.025941, dEa = +|- 0.148349 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: [Li]N + [H] <=> [Lip] + N +Original entry: [Lip] + N <=> [Li]N + [H] """, ) entry( index = 9, - label = "H + CH3LiO <=> CH4O + Li", + label = "CH4O + Li <=> CH3LiO + H", degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(2.47113e+11,'cm^3/(mol*s)'), n=0.774968, Ea=(-24.6724,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.4067121409688057,B=1.4628968939845368,E=0.9656443938025181,L=7.661570379273675,A=0.443175955652443,comment='')), + kinetics = ArrheniusChargeTransfer(A=(4.02602e+06,'cm^3/(mol*s)'), n=2.23116, Ea=(40.7702,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.4067121409688057,B=1.4628968939845368,E=0.9656443938025181,L=7.661570379273675,A=0.443175955652443,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.0796, dn = +|- 0.00997547, dEa = +|- 0.057047 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: [Li]OC + [H] <=> [Lip] + CO +Original entry: [Lip] + CO <=> [Li]OC + [H] """, ) entry( index = 10, - label = "CH3 + HLiO <=> CH4O-2 + Li", + label = "CH4O-2 + Li <=> HLiO + CH3", degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(1.07712e+06,'cm^3/(mol*s)'), n=2.28023, Ea=(85.5904,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.4173362998736376,B=2.357499252462657,E=0.5167298959343533,L=7.9017680525604375,A=1.0064038665607862,comment='')), + kinetics = ArrheniusChargeTransfer(A=(1.53764e+08,'cm^3/(mol*s)'), n=2.01928, Ea=(47.7262,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.4173362998736376,B=2.357499252462657,E=0.5167298959343533,L=7.9017680525604375,A=1.0064038665607862,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.49606, dn = +|- 0.0524693, dEa = +|- 0.300058 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: [Li]O + [CH3] <=> [Lip] + CO +Original entry: [Lip] + CO <=> [Li]O + [CH3] """, ) entry( index = 11, - label = "H + CH4LiN <=> CH5N + Li", - degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(7.62458e+07,'cm^3/(mol*s)'), n=1.49444, Ea=(-71.5589,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-5.4761368991675985,B=-6.829449919467144,E=14.43663245128814,L=28.957970295010895,A=0.4259943743771139,comment='')), + label = "CH5N + Li <=> CH4LiN + H", + degeneracy = 2.0, + kinetics = ArrheniusChargeTransfer(A=(88554.1,'cm^3/(mol*s)'), n=2.76407, Ea=(81.1221,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-5.4761368991675985,B=-6.829449919467144,E=14.43663245128814,L=28.957970295010895,A=0.4259943743771139,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.19079, dn = +|- 0.0227446, dEa = +|- 0.13007 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: [Li]NC + [H] <=> [Lip] + CN +Original entry: [Lip] + CN <=> [Li]NC + [H] """, ) entry( index = 12, - label = "C2H5 + HLiO <=> C2H6O + Li", + label = "C2H6O + Li <=> HLiO + C2H5", degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(26.5507,'cm^3/(mol*s)'), n=3.72095, Ea=(84.1068,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9913576154323054,B=3.1755887609180435,E=-0.2623364392566645,L=7.244831699370673,A=0.5572363451823703,comment='')), + kinetics = ArrheniusChargeTransfer(A=(609636,'cm^3/(mol*s)'), n=2.90468, Ea=(55.2021,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9913576154323054,B=3.1755887609180435,E=-0.2623364392566645,L=7.244831699370673,A=0.5572363451823703,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.27825, dn = +|- 0.0319751, dEa = +|- 0.182857 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: [Li]O + C[CH2] <=> [Lip] + CCO +Original entry: [Lip] + CCO <=> [Li]O + C[CH2] """, ) entry( index = 13, - label = "H + C2H5LiO <=> C2H6O-2 + Li", + label = "C2H6O-2 + Li <=> C2H5LiO + H", degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(6.77483e+09,'cm^3/(mol*s)'), n=1.18598, Ea=(-23.16,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-8.623486006056842,B=14.917486429580572,E=-5.719694357458241,L=40.120001635540106,A=-6.502228345652631,comment='')), + kinetics = ArrheniusChargeTransfer(A=(3.88747e+06,'cm^3/(mol*s)'), n=2.22783, Ea=(40.8372,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-8.623486006056842,B=14.917486429580572,E=-5.719694357458241,L=40.120001635540106,A=-6.502228345652631,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.09972, dn = +|- 0.0123813, dEa = +|- 0.0708054 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: [Li]OCC + [H] <=> [Lip] + CCO +Original entry: [Lip] + CCO <=> [Li]OCC + [H] """, ) entry( index = 14, - label = "C2H5 + H2LiN <=> C2H7N-3 + Li", + label = "C2H7N-3 + Li <=> H2LiN + C2H5", degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(0.337329,'cm^3/(mol*s)'), n=3.54967, Ea=(34.4127,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6195332200790409,B=2.120893670736446,E=10.142480436000628,L=-0.8781474558081529,A=3.410407959634951,comment='')), + kinetics = ArrheniusChargeTransfer(A=(1309.46,'cm^3/(mol*s)'), n=3.2505, Ea=(88.6985,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6195332200790409,B=2.120893670736446,E=10.142480436000628,L=-0.8781474558081529,A=3.410407959634951,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.25466, dn = +|- 0.0295493, dEa = +|- 0.168984 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: [Li]N + C[CH2] <=> [Lip] + CCN +Original entry: [Lip] + CCN <=> [Li]N + C[CH2] """, ) entry( index = 15, - label = "CH3 + CH3LiO <=> C2H6O-3 + Li", - degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(3026.56,'cm^3/(mol*s)'), n=2.80221, Ea=(80.834,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.223920620501668,B=0.8264175269682525,E=0.40415741933873844,L=5.605210034978575,A=0.4397271958947774,comment='')), + label = "C2H6O-3 + Li <=> CH3LiO + CH3", + degeneracy = 2.0, + kinetics = ArrheniusChargeTransfer(A=(327198,'cm^3/(mol*s)'), n=2.90093, Ea=(61.3447,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.223920620501668,B=0.8264175269682525,E=0.40415741933873844,L=5.605210034978575,A=0.4397271958947774,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.20785, dn = +|- 0.0245968, dEa = +|- 0.140662 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: [Li]OC + [CH3] <=> [Lip] + COC +Original entry: [Lip] + COC <=> [Li]OC + [CH3] """, ) entry( index = 16, - label = "CH3 + C2H5LiO <=> C3H8O-2 + Li", + label = "C3H8O-2 + Li <=> C2H5LiO + CH3", degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(7.09569,'cm^3/(mol*s)'), n=3.2546, Ea=(82.2788,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.091886494292463,B=0.5254418313743373,E=1.2963729646265112,L=5.721969023897385,A=0.6575614317431779,comment='')), + kinetics = ArrheniusChargeTransfer(A=(137812,'cm^3/(mol*s)'), n=2.70251, Ea=(63.027,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.091886494292463,B=0.5254418313743373,E=1.2963729646265112,L=5.721969023897385,A=0.6575614317431779,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.12328, dn = +|- 0.0151425, dEa = +|- 0.086596 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: [Li]OCC + [CH3] <=> [Lip] + COCC +Original entry: [Lip] + COCC <=> [Li]OCC + [CH3] """, ) entry( index = 17, - label = "CH3 + H2LiN <=> CH5N-2 + Li", + label = "CH5N-2 + Li <=> H2LiN + CH3", degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(5347.09,'cm^3/(mol*s)'), n=2.59727, Ea=(34.8806,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.8306578175990244,B=1.956506108230911,E=0.011774617070094268,L=6.100850860272114,A=1.0441801517777485,comment='')), + kinetics = ArrheniusChargeTransfer(A=(141645,'cm^3/(mol*s)'), n=2.88935, Ea=(85.5741,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.8306578175990244,B=1.956506108230911,E=0.011774617070094268,L=6.100850860272114,A=1.0441801517777485,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.50683, dn = +|- 0.0534042, dEa = +|- 0.305404 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: [Li]N + [CH3] <=> [Lip] + CN +Original entry: [Lip] + CN <=> [Li]N + [CH3] """, ) entry( index = 18, - label = "H + C2H6LiN-2 <=> C2H7N-4 + Li", - degeneracy = 1.0, - kinetics = ArrheniusChargeTransfer(A=(1.89074e+07,'cm^3/(mol*s)'), n=1.63253, Ea=(-67.2986,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9852422925798727,B=1.2991389460904967,E=1.413033851489418,L=7.445245509701895,A=0.5371087291175491,comment='')), + label = "C2H7N-4 + Li <=> C2H6LiN-2 + H", + degeneracy = 2.0, + kinetics = ArrheniusChargeTransfer(A=(4503.32,'cm^3/(mol*s)'), n=2.99604, Ea=(78.6799,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9852422925798727,B=1.2991389460904967,E=1.413033851489418,L=7.445245509701895,A=0.5371087291175491,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.17557, dn = +|- 0.0210685, dEa = +|- 0.120485 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryChargedKinetics -Original entry: [Li]NCC + [H] <=> [Lip] + CCN +Original entry: [Lip] + CCN <=> [Li]NCC + [H] """, ) diff --git a/input/kinetics/families/Cation_R_Recombination/groups.py b/input/kinetics/families/Cation_R_Recombination/groups.py index bc4457415e..c4fba4d0b0 100644 --- a/input/kinetics/families/Cation_R_Recombination/groups.py +++ b/input/kinetics/families/Cation_R_Recombination/groups.py @@ -24,7 +24,7 @@ recipe(actions=[ ['LOSE_CHARGE', '*1', 1], ['FORM_BOND', '*1', 1, '*2'], - ['LOSE_RADICAL', '*2', '1'], + ['LOSE_RADICAL', '*2', 1], ]) entry( diff --git a/input/kinetics/families/H_Abstraction/groups.py b/input/kinetics/families/H_Abstraction/groups.py index e1c5d81fc9..a47bd3dc77 100644 --- a/input/kinetics/families/H_Abstraction/groups.py +++ b/input/kinetics/families/H_Abstraction/groups.py @@ -42,7 +42,7 @@ entry( index = 3, label = "C_quartet_H", - group = + group = """ 1 *1 C u3 p0 {2,S} 2 *2 H u0 p0 {1,S} @@ -53,7 +53,7 @@ entry( index = 4, label = "C_doublet_H", - group = + group = """ 1 *1 C u1 p1 {2,S} 2 *2 H u0 p0 {1,S} @@ -71,7 +71,7 @@ entry( index = 6, label = "CH2_triplet_H", - group = + group = """ 1 *1 Cs u2 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -83,7 +83,7 @@ entry( index = 7, label = "CH2_singlet_H", - group = + group = """ 1 *1 C u0 p1 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -95,7 +95,7 @@ entry( index = 8, label = "NH_triplet_H", - group = + group = """ 1 *1 N u2 p1 {2,S} 2 *2 H u0 {1,S} @@ -106,7 +106,7 @@ entry( index = 9, label = "NH_singlet_H", - group = + group = """ 1 *1 N u0 p2 {2,S} 2 *2 H u0 {1,S} @@ -117,7 +117,7 @@ entry( index = 10, label = "Xrad_H", - group = + group = """ 1 *1 R!H u1 {2,S} 2 *2 H u0 {1,S} @@ -128,7 +128,7 @@ entry( index = 11, label = "C_rad_H", - group = + group = """ 1 *1 C u1 {2,S} 2 *2 H u0 {1,S} @@ -139,7 +139,7 @@ entry( index = 12, label = "CH3_rad_H", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} @@ -152,7 +152,7 @@ entry( index = 13, label = "Cs/H2/OneDeN", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} @@ -165,7 +165,7 @@ entry( index = 14, label = "OH_rad_H", - group = + group = """ 1 *1 O u1 {2,S} 2 *2 H u0 {1,S} @@ -176,7 +176,7 @@ entry( index = 15, label = "Srad_H", - group = + group = """ 1 *1 S u1 {2,S} 2 *2 H u0 {1,S} @@ -187,7 +187,7 @@ entry( index = 16, label = "N3s_rad_H", - group = + group = """ 1 *1 N3s u1 {2,S} 2 *2 H u0 {1,S} @@ -198,7 +198,7 @@ entry( index = 17, label = "NH2_rad_H", - group = + group = """ 1 *1 N3s u1 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -210,7 +210,7 @@ entry( index = 18, label = "N3s_rad_H_pri", - group = + group = """ 1 *1 N3s u1 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -222,7 +222,7 @@ entry( index = 19, label = "N3s_rad_H/H/NonDeN", - group = + group = """ 1 *1 N3s u1 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -245,7 +245,7 @@ entry( index = 20, label = "X_H", - group = + group = """ 1 *1 R u0 {2,S} 2 *2 H u0 {1,S} @@ -256,7 +256,7 @@ entry( index = 21, label = "H2", - group = + group = """ 1 *1 H u0 {2,S} 2 *2 H u0 {1,S} @@ -267,7 +267,7 @@ entry( index = 22, label = "Ct_H", - group = + group = """ 1 *1 Ct u0 {2,S} {3,T} 2 *2 H u0 {1,S} @@ -279,7 +279,7 @@ entry( index = 23, label = "Ct/H/NonDeC", - group = + group = """ 1 *1 Ct u0 {2,S} {3,T} 2 *2 H u0 {1,S} @@ -291,7 +291,7 @@ entry( index = 24, label = "Ct/H/NonDeN", - group = + group = """ 1 *1 Ct u0 {2,S} {3,T} 2 *2 H u0 {1,S} @@ -303,7 +303,7 @@ entry( index = 25, label = "O_H", - group = + group = """ 1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -315,7 +315,7 @@ entry( index = 26, label = "O_pri", - group = + group = """ 1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -327,7 +327,7 @@ entry( index = 27, label = "O_sec", - group = + group = """ 1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -339,7 +339,7 @@ entry( index = 28, label = "O/H/NonDeC", - group = + group = """ 1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -351,7 +351,7 @@ entry( index = 29, label = "O/H/NonDeO", - group = + group = """ 1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -363,7 +363,7 @@ entry( index = 30, label = "H2O2", - group = + group = """ 1 *1 O u0 {2,S} {3,S} 2 O u0 {1,S} {4,S} @@ -376,7 +376,7 @@ entry( index = 31, label = "ROOH_pri", - group = + group = """ 1 C u0 {2,S} {4,S} {5,S} {6,S} 2 O u0 {1,S} {3,S} @@ -392,7 +392,7 @@ entry( index = 32, label = "ROOH_sec", - group = + group = """ 1 C u0 {2,S} {4,S} {5,S} {6,S} 2 O u0 {1,S} {3,S} @@ -408,7 +408,7 @@ entry( index = 33, label = "ROOH_ter", - group = + group = """ 1 *1 O u0 {2,S} {7,S} 2 O u0 {1,S} {3,S} @@ -424,7 +424,7 @@ entry( index = 34, label = "O/H/NonDeN", - group = + group = """ 1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -436,7 +436,7 @@ entry( index = 35, label = "O/H/OneDe", - group = + group = """ 1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -448,7 +448,7 @@ entry( index = 36, label = "O/H/OneDeC", - group = + group = """ 1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -460,7 +460,7 @@ entry( index = 37, label = "O/H/OneDeN", - group = + group = """ 1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -472,7 +472,7 @@ entry( index = 38, label = "OSrad_O_H", - group = + group = """ 1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -484,7 +484,7 @@ entry( index = 39, label = "Orad_O_H", - group = + group = """ 1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -496,7 +496,7 @@ entry( index = 40, label = "Srad_O_H", - group = + group = """ 1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -508,7 +508,7 @@ entry( index = 41, label = "S_H", - group = + group = """ 1 *1 S u0 {2,S} 2 *2 H u0 {1,S} @@ -519,7 +519,7 @@ entry( index = 42, label = "S_pri", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -531,7 +531,7 @@ entry( index = 43, label = "S/H/single", - group = + group = """ 1 *1 S u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -543,7 +543,7 @@ entry( index = 44, label = "S/H/NonDeC", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -555,7 +555,7 @@ entry( index = 45, label = "S/H/NonDeS", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -567,7 +567,7 @@ entry( index = 46, label = "S/H/NonDeN", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -579,7 +579,7 @@ entry( index = 47, label = "S/H/NonDeO", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -591,7 +591,7 @@ entry( index = 48, label = "S/H/OneDe", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -603,7 +603,7 @@ entry( index = 49, label = "S/H/Ct", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -615,7 +615,7 @@ entry( index = 50, label = "S/H/Cb", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -627,7 +627,7 @@ entry( index = 51, label = "S/H/CO", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -639,7 +639,7 @@ entry( index = 52, label = "S/H/Cd", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 Cd u0 {1,S} {4,D} @@ -652,7 +652,7 @@ entry( index = 53, label = "S/H/CS", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 CS u0 {1,S} {4,D} @@ -665,7 +665,7 @@ entry( index = 54, label = "S/H/Rad", - group = + group = """ 1 *1 S u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -677,7 +677,7 @@ entry( index = 55, label = "S/H/CRad", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -689,7 +689,7 @@ entry( index = 56, label = "S/H/SRad", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -701,7 +701,7 @@ entry( index = 57, label = "S/H/NRad", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -713,7 +713,7 @@ entry( index = 58, label = "S/H/ORad", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -725,7 +725,7 @@ entry( index = 59, label = "S/H/MulBondRad", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -737,7 +737,7 @@ entry( index = 60, label = "S/H/CORad", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -749,7 +749,7 @@ entry( index = 61, label = "S/H/CdRad", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -762,7 +762,7 @@ entry( index = 62, label = "S/H/CSRad", - group = + group = """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} @@ -775,7 +775,7 @@ entry( index = 63, label = "S/H/double", - group = + group = """ 1 *1 S u0 p[0,1] {2,S} {3,D} 2 *2 H u0 {1,S} @@ -787,7 +787,7 @@ entry( index = 64, label = "S/H/double_val4", - group = + group = """ 1 *1 S u0 p1 {2,S} {3,D} 2 *2 H u0 {1,S} @@ -799,7 +799,7 @@ entry( index = 65, label = "S/H/double_val4C", - group = + group = """ 1 *1 S u0 p1 {2,S} {3,D} 2 *2 H u0 {1,S} @@ -811,7 +811,7 @@ entry( index = 66, label = "S/H/double_val4N", - group = + group = """ 1 *1 S u0 p1 {2,S} {3,D} 2 *2 H u0 {1,S} @@ -823,7 +823,7 @@ entry( index = 67, label = "S/H/double_val4S", - group = + group = """ 1 *1 S u0 p1 {2,S} {3,D} 2 *2 H u0 {1,S} @@ -835,7 +835,7 @@ entry( index = 68, label = "S/H/double_val4O", - group = + group = """ 1 *1 S u0 p1 {2,S} {3,D} 2 *2 H u0 {1,S} @@ -847,7 +847,7 @@ entry( index = 69, label = "S/H/double_val6", - group = + group = """ 1 *1 S6d u0 p0 {2,S} {3,D} 2 *2 H u0 {1,S} @@ -859,7 +859,7 @@ entry( index = 70, label = "S/H/double_val6C", - group = + group = """ 1 *1 S6d u0 p0 {2,S} {3,D} 2 *2 H u0 {1,S} @@ -871,7 +871,7 @@ entry( index = 71, label = "S/H/double_val6N", - group = + group = """ 1 *1 S6d u0 p0 {2,S} {3,D} 2 *2 H u0 {1,S} @@ -883,7 +883,7 @@ entry( index = 72, label = "S/H/double_val6S", - group = + group = """ 1 *1 S6d u0 p0 {2,S} {3,D} 2 *2 H u0 {1,S} @@ -895,7 +895,7 @@ entry( index = 73, label = "S/H/double_val6O", - group = + group = """ 1 *1 S6d u0 p0 {2,S} {3,D} 2 *2 H u0 {1,S} @@ -907,7 +907,7 @@ entry( index = 74, label = "S/H/twoDoubles", - group = + group = """ 1 *1 S6dd u0 p0 {2,S} {3,D} {4,D} 2 *2 H u0 {1,S} @@ -920,7 +920,7 @@ entry( index = 75, label = "S/H/twoDoublesOO", - group = + group = """ 1 *1 S6dd u0 p0 {2,S} {3,D} {4,D} 2 *2 H u0 {1,S} @@ -933,7 +933,7 @@ entry( index = 76, label = "S/H/triple", - group = + group = """ 1 *1 S u0 p[0,1] {2,S} {3,T} 2 *2 H u0 {1,S} @@ -945,7 +945,7 @@ entry( index = 77, label = "S/H/triple_val4", - group = + group = """ 1 *1 S u0 p1 {2,S} {3,T} 2 *2 H u0 {1,S} @@ -957,7 +957,7 @@ entry( index = 78, label = "S/H/triple_val4C", - group = + group = """ 1 *1 S u0 p1 {2,S} {3,T} 2 *2 H u0 {1,S} @@ -969,7 +969,7 @@ entry( index = 79, label = "S/H/triple_val4N", - group = + group = """ 1 *1 S u0 p1 {2,S} {3,T} 2 *2 H u0 {1,S} @@ -981,7 +981,7 @@ entry( index = 80, label = "S/H/triple_val4S", - group = + group = """ 1 *1 S u0 p1 {2,S} {3,T} 2 *2 H u0 {1,S} @@ -993,7 +993,7 @@ entry( index = 81, label = "S/H/triple_val6", - group = + group = """ 1 *1 S u0 p0 {2,S} {3,T} 2 *2 H u0 {1,S} @@ -1005,7 +1005,7 @@ entry( index = 82, label = "S/H/triple_val6C", - group = + group = """ 1 *1 S u0 p0 {2,S} {3,T} 2 *2 H u0 {1,S} @@ -1017,7 +1017,7 @@ entry( index = 83, label = "S/H/triple_val6N", - group = + group = """ 1 *1 S u0 p0 {2,S} {3,T} 2 *2 H u0 {1,S} @@ -1029,7 +1029,7 @@ entry( index = 84, label = "S/H/triple_val6S", - group = + group = """ 1 *1 S u0 p0 {2,S} {3,T} 2 *2 H u0 {1,S} @@ -1041,7 +1041,7 @@ entry( index = 85, label = "Cd_H", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 [C,N] u0 {1,D} @@ -1054,7 +1054,7 @@ entry( index = 86, label = "Cd_pri", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 [Cd,N] u0 {1,D} {5,S} @@ -1068,7 +1068,7 @@ entry( index = 87, label = "Cd/H2/NonDeC", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} @@ -1082,7 +1082,7 @@ entry( index = 88, label = "Cd/H2/NonDeN", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 N3d u0 {1,D} {5,S} @@ -1096,7 +1096,7 @@ entry( index = 89, label = "Cd_sec", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 [Cd,N] u0 {1,D} {5,S} @@ -1110,7 +1110,7 @@ entry( index = 90, label = "Cd/H/NonDeC", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} @@ -1124,7 +1124,7 @@ entry( index = 91, label = "Cd/H/NonDeO", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} @@ -1138,7 +1138,7 @@ entry( index = 92, label = "Cd/H/NonDeS", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} @@ -1152,7 +1152,7 @@ entry( index = 93, label = "Cd/H/NonDeN", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} @@ -1166,7 +1166,7 @@ entry( index = 94, label = "Cd/H/OneDe", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} @@ -1180,7 +1180,7 @@ entry( index = 95, label = "Cd/H/Ct", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} @@ -1194,7 +1194,7 @@ entry( index = 96, label = "Cd/H/Cb", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} @@ -1208,7 +1208,7 @@ entry( index = 97, label = "Cd/H/CO", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} @@ -1222,7 +1222,7 @@ entry( index = 98, label = "Cd/H/Cd", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {6,S} @@ -1237,7 +1237,7 @@ entry( index = 99, label = "Cd/H/CS", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} @@ -1251,7 +1251,7 @@ entry( index = 100, label = "Cd/H/DeN", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} @@ -1265,7 +1265,7 @@ entry( index = 101, label = "Cd_allenic", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -1278,7 +1278,7 @@ entry( index = 102, label = "Cd_Cdd/H2", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} @@ -1291,7 +1291,7 @@ entry( index = 103, label = "Cb_H", - group = + group = """ 1 *1 Cb u0 {2,B} {3,B} {4,S} 2 [Cb,Cbf] u0 {1,B} @@ -1304,7 +1304,7 @@ entry( index = 104, label = "CO_H", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 O u0 {1,D} @@ -1317,7 +1317,7 @@ entry( index = 105, label = "CO_pri", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 O u0 {1,D} @@ -1330,7 +1330,7 @@ entry( index = 106, label = "CO_sec", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 O u0 {1,D} @@ -1343,7 +1343,7 @@ entry( index = 107, label = "CO/H/NonDe", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 O u0 {1,D} @@ -1356,7 +1356,7 @@ entry( index = 108, label = "CO/H/Cs", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 O u0 {1,D} @@ -1369,7 +1369,7 @@ entry( index = 109, label = "CO/H/Cs\Cs|Cs", - group = + group = """ 1 *1 C u0 {2,S} {4,D} {5,S} 2 Cs u0 {1,S} {3,S} @@ -1384,7 +1384,7 @@ entry( index = 110, label = "CO/H/OneDe", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 O u0 {1,D} @@ -1397,7 +1397,7 @@ entry( index = 111, label = "CS_H", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -1410,7 +1410,7 @@ entry( index = 112, label = "CS_pri", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -1423,7 +1423,7 @@ entry( index = 113, label = "CS_sec", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -1436,7 +1436,7 @@ entry( index = 114, label = "CS/H/NonDeC", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -1449,7 +1449,7 @@ entry( index = 115, label = "CS/H/NonDeO", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -1462,7 +1462,7 @@ entry( index = 116, label = "CS/H/NonDeS", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -1475,7 +1475,7 @@ entry( index = 117, label = "CS/H/OneDe", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -1488,7 +1488,7 @@ entry( index = 118, label = "CS/H/Ct", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -1501,7 +1501,7 @@ entry( index = 119, label = "CS/H/Cb", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -1514,7 +1514,7 @@ entry( index = 120, label = "CS/H/CO", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -1527,7 +1527,7 @@ entry( index = 121, label = "CS/H/Cd", - group = + group = """ 1 *1 C u0 {2,S} {3,D} {4,S} 2 Cd u0 {1,S} {5,D} @@ -1541,7 +1541,7 @@ entry( index = 122, label = "CS/H/CS", - group = + group = """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} @@ -1555,7 +1555,7 @@ entry( index = 123, label = "Cs_H", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -1569,7 +1569,7 @@ entry( index = 124, label = "C_methane", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -1583,7 +1583,7 @@ entry( index = 125, label = "C_pri", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -1597,7 +1597,7 @@ entry( index = 126, label = "C/H3/Cs", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -1611,7 +1611,7 @@ entry( index = 127, label = "C/H3/Cs\H3", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} {6,S} {7,S} {8,S} @@ -1628,7 +1628,7 @@ entry( index = 128, label = "C/H3/Cs\OneNonDe", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} {6,S} {7,S} {8,S} @@ -1645,7 +1645,7 @@ entry( index = 129, label = "C/H3/Cs\H2\Cs", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} {6,S} {7,S} {8,S} @@ -1662,7 +1662,7 @@ entry( index = 130, label = "C/H3/Cs\H2\Cs|O", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 *1 C u0 {1,S} {6,S} {7,S} {8,S} @@ -1680,7 +1680,7 @@ entry( index = 131, label = "C/H3/Cs\H2\O", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} {6,S} {7,S} {8,S} @@ -1697,7 +1697,7 @@ entry( index = 132, label = "C/H3/Cs\TwoNonDe", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} {6,S} {7,S} {8,S} @@ -1714,7 +1714,7 @@ entry( index = 133, label = "C/H3/Cs\H\Cs\O", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} {6,S} {7,S} {8,S} @@ -1731,7 +1731,7 @@ entry( index = 134, label = "C/H3/Cs\H\Cs\Cs|O", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} {6,S} {7,S} {8,S} @@ -1749,7 +1749,7 @@ entry( index = 135, label = "C/H3/Cs\TwoDe", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} {6,S} {7,S} {8,S} @@ -1766,7 +1766,7 @@ entry( index = 136, label = "1_methyl_CPD", - group = + group = """ 1 *1 Cs u0 {6,S} {7,S} {8,S} {9,S} 2 Cd u0 {3,D} {6,S} @@ -1785,7 +1785,7 @@ entry( index = 137, label = "C/H3/O", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -1799,7 +1799,7 @@ entry( index = 138, label = "C/H3/S", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -1813,7 +1813,7 @@ entry( index = 139, label = "C/H3/OneDe", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -1827,7 +1827,7 @@ entry( index = 140, label = "C/H3/Ct", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -1841,7 +1841,7 @@ entry( index = 141, label = "C/H3/Cb", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -1855,7 +1855,7 @@ entry( index = 142, label = "C/H3/CO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -1869,7 +1869,7 @@ entry( index = 143, label = "C/H3/CS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -1883,7 +1883,7 @@ entry( index = 144, label = "C/H3/Cd", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -1898,7 +1898,7 @@ entry( index = 145, label = "2_methyl_CPD", - group = + group = """ 1 *1 Cs u0 {2,S} {7,S} {8,S} {9,S} 2 Cd u0 {1,S} {3,D} {4,S} @@ -1916,7 +1916,7 @@ entry( index = 146, label = "3_methyl_CPD", - group = + group = """ 1 *1 Cs u0 {2,S} {7,S} {8,S} {9,S} 2 Cd u0 {1,S} {3,D} {4,S} @@ -1934,7 +1934,7 @@ entry( index = 147, label = "C/H3/Cd\H_Cd\H2", - group = + group = """ 1 *1 C u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} {7,S} @@ -1952,7 +1952,7 @@ entry( index = 148, label = "C/H3/Cd\H_Cd\H\Cs", - group = + group = """ 1 *1 C u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} {7,S} @@ -1970,7 +1970,7 @@ entry( index = 149, label = "C/H3/Cd\Cs_Cd\H2", - group = + group = """ 1 *1 C u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} {7,S} @@ -1988,7 +1988,7 @@ entry( index = 150, label = "Cs/H3/NonDeN", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 N3s u0 {1,S} @@ -2002,7 +2002,7 @@ entry( index = 151, label = "Cs/H3/OneDeN", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 [N3d,N5dc] u0 {1,S} @@ -2016,7 +2016,7 @@ entry( index = 152, label = "C_sec", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2030,7 +2030,7 @@ entry( index = 153, label = "C/H2/NonDeC", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2044,7 +2044,7 @@ entry( index = 154, label = "C/H2/Cs/Cs\O", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} {6,S} @@ -2059,7 +2059,7 @@ entry( index = 155, label = "C/H2/Cs/Cs\Cs|O", - group = + group = """ 1 *1 C u0 {2,S} {4,S} {5,S} {6,S} 2 Cs u0 {1,S} {3,S} @@ -2075,7 +2075,7 @@ entry( index = 156, label = "C/H2/NonDeC_5ring", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {6,S} {7,S} 2 Cs u0 {1,S} {4,S} @@ -2091,7 +2091,7 @@ entry( index = 157, label = "C/H2/NonDeC_5ring_fused6_1", - group = + group = """ 1 *1 C u0 {2,S} {4,S} {8,S} {9,S} 2 Cs u0 {1,S} {5,S} {6,S} @@ -2109,7 +2109,7 @@ entry( index = 158, label = "C/H2/NonDeC_5ring_fused6_2", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {8,S} {9,S} 2 Cs u0 {1,S} {4,S} {6,S} @@ -2127,7 +2127,7 @@ entry( index = 159, label = "C/H2/NonDeC_5ring_alpha6ring", - group = + group = """ 1 *1 C u0 {2,S} {4,S} {10,S} {11,S} 2 Cs u0 {1,S} {3,S} {6,S} @@ -2147,7 +2147,7 @@ entry( index = 160, label = "C/H2/NonDeC_5ring_beta6ring", - group = + group = """ 1 *1 C u0 {4,S} {5,S} {10,S} {11,S} 2 Cs u0 {3,S} {4,S} {6,S} @@ -2167,7 +2167,7 @@ entry( index = 161, label = "C/H2/Cs\H3/Cs\H3", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} {6,S} {7,S} {8,S} @@ -2187,7 +2187,7 @@ entry( index = 162, label = "C/H2/NonDeO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2201,7 +2201,7 @@ entry( index = 163, label = "C/H2/CsO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2215,7 +2215,7 @@ entry( index = 164, label = "C/H2/Cs\Cs2/O", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {6,S} 2 *1 C u0 {1,S} {5,S} {7,S} {8,S} @@ -2239,7 +2239,7 @@ entry( index = 165, label = "C/H2/O2", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2253,7 +2253,7 @@ entry( index = 166, label = "C/H2/NonDeS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2267,7 +2267,7 @@ entry( index = 167, label = "C/H2/CsS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2281,7 +2281,7 @@ entry( index = 168, label = "C/H2/NonDeN", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2295,7 +2295,7 @@ entry( index = 169, label = "C/H2/OneDe", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2309,7 +2309,7 @@ entry( index = 170, label = "C/H2/OneDeC", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2323,7 +2323,7 @@ entry( index = 171, label = "C/H2/CtCs", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2337,7 +2337,7 @@ entry( index = 172, label = "C/H2/CbCs", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2351,7 +2351,7 @@ entry( index = 173, label = "C/H2/COCs", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2365,7 +2365,7 @@ entry( index = 174, label = "C/H2/CO\H/Cs\H3", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cs u0 {1,S} {6,S} {7,S} {8,S} @@ -2384,7 +2384,7 @@ entry( index = 175, label = "C/H2/CdCs", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -2399,7 +2399,7 @@ entry( index = 176, label = "C/H2/Cd\H_Cd\H2/Cs\H3", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {5,S} {6,S} 2 Cs u0 {1,S} {7,S} {8,S} {9,S} @@ -2420,7 +2420,7 @@ entry( index = 177, label = "C/H2/CSCs", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -2435,7 +2435,7 @@ entry( index = 178, label = "C/H2/OneDeO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2449,7 +2449,7 @@ entry( index = 179, label = "C/H2/OneDeS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2463,7 +2463,7 @@ entry( index = 180, label = "C/H2/CbS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2477,7 +2477,7 @@ entry( index = 181, label = "C/H2/CtS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2491,7 +2491,7 @@ entry( index = 182, label = "C/H2/CdS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -2506,7 +2506,7 @@ entry( index = 183, label = "C/H2/CSS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -2521,7 +2521,7 @@ entry( index = 184, label = "C/H2/TwoDe", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2535,7 +2535,7 @@ entry( index = 185, label = "C/H2/CtCt", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2549,7 +2549,7 @@ entry( index = 186, label = "C/H2/CtCb", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2563,7 +2563,7 @@ entry( index = 187, label = "C/H2/CtCO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2577,7 +2577,7 @@ entry( index = 188, label = "C/H2/CbCb", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2591,7 +2591,7 @@ entry( index = 189, label = "C/H2/CbCO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2605,7 +2605,7 @@ entry( index = 190, label = "C/H2/COCO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2619,7 +2619,7 @@ entry( index = 191, label = "C/H2/CdCt", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -2634,7 +2634,7 @@ entry( index = 192, label = "C/H2/CtCS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2649,7 +2649,7 @@ entry( index = 193, label = "C/H2/CdCb", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -2664,7 +2664,7 @@ entry( index = 194, label = "C/H2/CbCS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2679,7 +2679,7 @@ entry( index = 195, label = "C/H2/CdCO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -2694,7 +2694,7 @@ entry( index = 196, label = "C/H2/COCS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2709,7 +2709,7 @@ entry( index = 197, label = "C/H2/CdCd", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -2725,7 +2725,7 @@ entry( index = 198, label = "C/H2/CdCS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2741,7 +2741,7 @@ entry( index = 199, label = "C/H2/CSCS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2757,7 +2757,7 @@ entry( index = 200, label = "C_ter", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2771,7 +2771,7 @@ entry( index = 201, label = "C/H/NonDe", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2785,7 +2785,7 @@ entry( index = 202, label = "C/H/Cs3", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2799,7 +2799,7 @@ entry( index = 203, label = "C/H/Cs2/Cs\O", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {6,S} 2 Cs u0 {1,S} {5,S} {7,S} {8,S} @@ -2823,7 +2823,7 @@ entry( index = 204, label = "C/H/Cs2/Cs\Cs|O", - group = + group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} {6,S} 2 Cs u0 {1,S} {5,S} {7,S} {8,S} @@ -2849,7 +2849,7 @@ entry( index = 205, label = "C/H/Cs3_5ring", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {6,S} {7,S} 2 Cs u0 {1,S} {4,S} @@ -2865,7 +2865,7 @@ entry( index = 206, label = "C/H/Cs3_5ring_fused6", - group = + group = """ 1 *1 C u0 {3,S} {4,S} {5,S} {8,S} 2 Cs u0 {3,S} {6,S} {7,S} @@ -2882,7 +2882,7 @@ entry( index = 207, label = "C/H/Cs3_5ring_adj5", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {9,S} 2 Cs u0 {1,S} {5,S} {6,S} @@ -2900,7 +2900,7 @@ entry( index = 208, label = "C/H/Cs2N", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2914,7 +2914,7 @@ entry( index = 209, label = "C/H/NDMustO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2928,7 +2928,7 @@ entry( index = 210, label = "C/H/Cs2O", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2942,7 +2942,7 @@ entry( index = 211, label = "C/H/CsO2", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2956,7 +2956,7 @@ entry( index = 212, label = "C/H/O3", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2970,7 +2970,7 @@ entry( index = 213, label = "C/H/NDMustS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2984,7 +2984,7 @@ entry( index = 214, label = "C/H/Cs2S", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -2998,7 +2998,7 @@ entry( index = 215, label = "C/H/CsS2", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3012,7 +3012,7 @@ entry( index = 216, label = "C/H/S3", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3026,7 +3026,7 @@ entry( index = 217, label = "C/H/NDMustOS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3040,7 +3040,7 @@ entry( index = 218, label = "C/H/CsOS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3054,7 +3054,7 @@ entry( index = 219, label = "C/H/OneDe", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3068,7 +3068,7 @@ entry( index = 220, label = "C/H/Cs2", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3082,7 +3082,7 @@ entry( index = 221, label = "C/H/Cs2Ct", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3096,7 +3096,7 @@ entry( index = 222, label = "C/H/Cs2Cb", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3110,7 +3110,7 @@ entry( index = 223, label = "C/H/Cs2CO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3124,7 +3124,7 @@ entry( index = 224, label = "C/H/Cs2Cd", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -3139,7 +3139,7 @@ entry( index = 225, label = "C/H/Cs2CS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -3154,7 +3154,7 @@ entry( index = 226, label = "C/H/CsO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3168,7 +3168,7 @@ entry( index = 227, label = "C/H/CsS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3182,7 +3182,7 @@ entry( index = 228, label = "C/H/CbCsS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3196,7 +3196,7 @@ entry( index = 229, label = "C/H/CtCsS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3210,7 +3210,7 @@ entry( index = 230, label = "C/H/CdCsS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -3225,7 +3225,7 @@ entry( index = 231, label = "C/H/CSCsS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} @@ -3240,7 +3240,7 @@ entry( index = 232, label = "C/H/OO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3254,7 +3254,7 @@ entry( index = 233, label = "C/H/OS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3268,7 +3268,7 @@ entry( index = 234, label = "C/H/SS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3282,7 +3282,7 @@ entry( index = 235, label = "C/H/TwoDe", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3296,7 +3296,7 @@ entry( index = 236, label = "C/H/Cs", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3310,7 +3310,7 @@ entry( index = 237, label = "C/H/CtCt", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3324,7 +3324,7 @@ entry( index = 238, label = "C/H/CtCb", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3338,7 +3338,7 @@ entry( index = 239, label = "C/H/CtCO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3352,7 +3352,7 @@ entry( index = 240, label = "C/H/CbCb", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3366,7 +3366,7 @@ entry( index = 241, label = "C/H/CbCO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3380,7 +3380,7 @@ entry( index = 242, label = "C/H/COCO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3394,7 +3394,7 @@ entry( index = 243, label = "C/H/CdCt", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -3409,7 +3409,7 @@ entry( index = 244, label = "C/H/CtCS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3424,7 +3424,7 @@ entry( index = 245, label = "C/H/CdCb", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -3439,7 +3439,7 @@ entry( index = 246, label = "C/H/CbCS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3453,7 +3453,7 @@ entry( index = 247, label = "C/H/CdCO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -3468,7 +3468,7 @@ entry( index = 248, label = "C/H/COCS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3483,7 +3483,7 @@ entry( index = 249, label = "C/H/CdCd", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 Cd u0 {1,S} {6,D} @@ -3499,7 +3499,7 @@ entry( index = 250, label = "C/H/CdCS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3515,7 +3515,7 @@ entry( index = 251, label = "C/H/CSCS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3531,7 +3531,7 @@ entry( index = 252, label = "C/H/TDMustO", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3545,7 +3545,7 @@ entry( index = 253, label = "C/H/TDMustS", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3559,7 +3559,7 @@ entry( index = 254, label = "C/H/ThreeDe", - group = + group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} @@ -3573,7 +3573,7 @@ entry( index = 255, label = "N3_H", - group = + group = """ 1 *1 [N3s,N3d] u0 {2,S} 2 *2 H u0 {1,S} @@ -3584,7 +3584,7 @@ entry( index = 256, label = "N3s_H", - group = + group = """ 1 *1 N3s u0 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} @@ -3597,7 +3597,7 @@ entry( index = 257, label = "NH3", - group = + group = """ 1 *1 N3s u0 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} @@ -3610,7 +3610,7 @@ entry( index = 258, label = "N3s_pri_H", - group = + group = """ 1 *1 N3s u0 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} @@ -3623,7 +3623,7 @@ entry( index = 259, label = "N3s/H2/NonDe", - group = + group = """ 1 *1 N3s u0 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} @@ -3636,7 +3636,7 @@ entry( index = 260, label = "N3s/H2/NonDeC", - group = + group = """ 1 *1 N3s u0 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} @@ -3649,7 +3649,7 @@ entry( index = 261, label = "N3s/H2/NonDeO", - group = + group = """ 1 *1 N3s u0 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} @@ -3662,7 +3662,7 @@ entry( index = 262, label = "N3s/H2/NonDeN", - group = + group = """ 1 *1 N3s u0 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} @@ -3675,7 +3675,7 @@ entry( index = 263, label = "N3s/H2/OneDe", - group = + group = """ 1 *1 N3s u0 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} @@ -3688,7 +3688,7 @@ entry( index = 264, label = "N3s/H2/OneDeN", - group = + group = """ 1 *1 N3s u0 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} @@ -3701,7 +3701,7 @@ entry( index = 265, label = "N3s_sec_H", - group = + group = """ 1 *1 N3s u0 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} @@ -3714,7 +3714,7 @@ entry( index = 266, label = "N3d_H", - group = + group = """ 1 *1 N3d u0 {2,S} {3,D} 2 *2 H u0 {1,S} @@ -3726,7 +3726,7 @@ entry( index = 267, label = "N3d/H/NonDe", - group = + group = """ 1 *1 N3d u0 {2,S} {3,D} 2 *2 H u0 {1,S} @@ -3738,7 +3738,7 @@ entry( index = 268, label = "N3d/H/NonDeC", - group = + group = """ 1 Cd u0 {2,D} {3,S} {4,S} 2 *1 N3d u0 {1,D} {5,S} @@ -3752,7 +3752,7 @@ entry( index = 269, label = "N3d/H/NonDeO", - group = + group = """ 1 *1 N3d u0 {2,S} {3,D} 2 *2 H u0 {1,S} @@ -3764,7 +3764,7 @@ entry( index = 270, label = "N3d/H/NonDeN", - group = + group = """ 1 *1 N3d u0 {2,S} {3,D} 2 *2 H u0 {1,S} @@ -3776,7 +3776,7 @@ entry( index = 271, label = "N3d/H/OneDe", - group = + group = """ 1 *1 N3d u0 {2,D} {3,S} 2 Cdd u0 {1,D} {4,D} @@ -3789,7 +3789,7 @@ entry( index = 272, label = "N3d/H/CddO", - group = + group = """ 1 *1 N3d u0 {2,D} {3,S} 2 Cdd u0 {1,D} {4,D} @@ -3802,7 +3802,7 @@ entry( index = 273, label = "N5_H", - group = + group = """ 1 *1 [N5sc,N5dc,N5ddc,N5tc,N5b] u0 p0 c+1 {2,S} 2 *2 H u0 {1,S} @@ -3813,7 +3813,7 @@ entry( index = 274, label = "N5dc_H", - group = + group = """ 1 *1 N5dc u0 p0 c+1 {2,S} 2 *2 H u0 {1,S} @@ -3824,7 +3824,7 @@ entry( index = 275, label = "N5dc/H/NonDeOO", - group = + group = """ 1 *1 N5dc u0 p0 c+1 {2,S} {3,S} {4,D} 2 *2 H u0 {1,S} @@ -3837,7 +3837,7 @@ entry( index = 276, label = "HCl", - group = + group = """ 1 *1 Cl1s u0 {2,S} 2 *2 H u0 {1,S} @@ -3855,7 +3855,7 @@ entry( index = 278, label = "C_quintet", - group = + group = """ 1 *3 C u4 p0 """, @@ -3865,7 +3865,7 @@ entry( index = 279, label = "C_triplet", - group = + group = """ 1 *3 C u2 p1 """, @@ -3882,7 +3882,7 @@ entry( index = 281, label = "N_atom_quartet", - group = + group = """ 1 *3 N u3 p1 """, @@ -3892,7 +3892,7 @@ entry( index = 282, label = "N_atom_doublet", - group = + group = """ 1 *3 N u1 p2 """, @@ -3902,7 +3902,7 @@ entry( index = 283, label = "CH_quartet", - group = + group = """ 1 *3 C u3 p0 {2,S} 2 H u0 p0 {1,S} @@ -3913,7 +3913,7 @@ entry( index = 284, label = "CH_doublet", - group = + group = """ 1 *3 C u1 p1 {2,S} 2 H u0 {1,S} @@ -3924,7 +3924,7 @@ entry( index = 285, label = "Y_1centerbirad", - group = + group = """ 1 *3 [Cs,Cd,CO,CS,O,S,N] u2 """, @@ -3934,7 +3934,7 @@ entry( index = 286, label = "O_atom_triplet", - group = + group = """ 1 *3 O u2 """, @@ -3944,7 +3944,7 @@ entry( index = 287, label = "S_atom_triplet", - group = + group = """ 1 *3 S u2 """, @@ -3954,7 +3954,7 @@ entry( index = 288, label = "CH2_triplet", - group = + group = """ 1 *3 Cs u2 {2,S} {3,S} 2 H u0 {1,S} @@ -3966,7 +3966,7 @@ entry( index = 289, label = "NH_triplet", - group = + group = """ 1 *3 N3s u2 {2,S} 2 H u0 {1,S} @@ -3977,7 +3977,7 @@ entry( index = 290, label = "Y_rad", - group = + group = """ 1 *3 R u1 """, @@ -3987,7 +3987,7 @@ entry( index = 291, label = "H_rad", - group = + group = """ 1 *3 H u1 """, @@ -3997,7 +3997,7 @@ entry( index = 292, label = "Y_2centeradjbirad", - group = + group = """ 1 *3 [Ct,O2s,S2s] u1 {2,[S,T]} 2 [Ct,O2s,S2s] u1 {1,[S,T]} @@ -4008,7 +4008,7 @@ entry( index = 293, label = "O2b", - group = + group = """ 1 *3 O2s u1 {2,S} 2 O2s u1 {1,S} @@ -4019,7 +4019,7 @@ entry( index = 294, label = "S2b", - group = + group = """ 1 *3 S2s u1 p2 {2,S} 2 S2s u1 p2 {1,S} @@ -4030,7 +4030,7 @@ entry( index = 295, label = "C2b", - group = + group = """ 1 *3 Ct u1 {2,T} 2 Ct u1 {1,T} @@ -4041,7 +4041,7 @@ entry( index = 296, label = "Ct_rad", - group = + group = """ 1 *3 C u1 {2,T} 2 [C,N] u0 {1,T} @@ -4052,7 +4052,7 @@ entry( index = 297, label = "Ct_rad/Ct", - group = + group = """ 1 *3 Ct u1 {2,T} 2 Ct u0 {1,T} @@ -4063,7 +4063,7 @@ entry( index = 298, label = "Ct_rad/N", - group = + group = """ 1 *3 Ct u1 {2,T} 2 [N3t,N5tc] u0 {1,T} @@ -4074,7 +4074,7 @@ entry( index = 299, label = "O_rad", - group = + group = """ 1 *3 O u1 {2,S} 2 R u0 {1,S} @@ -4085,7 +4085,7 @@ entry( index = 300, label = "O_pri_rad", - group = + group = """ 1 *3 O u1 {2,S} 2 H u0 {1,S} @@ -4096,7 +4096,7 @@ entry( index = 301, label = "O_sec_rad", - group = + group = """ 1 *3 O u1 {2,S} 2 R!H u0 {1,S} @@ -4107,7 +4107,7 @@ entry( index = 302, label = "O_rad/NonDeC", - group = + group = """ 1 *3 O u1 {2,S} 2 Cs u0 {1,S} @@ -4118,7 +4118,7 @@ entry( index = 303, label = "O_rad/Cs\H2\Cs|H|Cs2", - group = + group = """ 1 C u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} {7,S} {8,S} {9,S} @@ -4141,7 +4141,7 @@ entry( index = 304, label = "O_rad/NonDeO", - group = + group = """ 1 *3 O u1 {2,S} 2 O u0 {1,S} @@ -4152,7 +4152,7 @@ entry( index = 305, label = "OOC", - group = + group = """ 1 O u0 {2,S} {3,S} 2 *3 O u1 {1,S} @@ -4164,7 +4164,7 @@ entry( index = 306, label = "O_rad/NonDeN", - group = + group = """ 1 *3 O u1 {2,S} 2 N3s u0 {1,S} @@ -4175,7 +4175,7 @@ entry( index = 307, label = "O_rad/OneDe", - group = + group = """ 1 *3 O u1 {2,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N3t,N5dc] u0 {1,S} @@ -4186,7 +4186,7 @@ entry( index = 308, label = "O_rad/OneDeC", - group = + group = """ 1 *3 O u1 {2,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -4197,7 +4197,7 @@ entry( index = 309, label = "O_rad/Cd", - group = + group = """ 1 Cd u0 {2,S} {3,D} 2 *3 O u1 {1,S} @@ -4209,7 +4209,7 @@ entry( index = 310, label = "O_rad/Cd\H_Cd\H2", - group = + group = """ 1 Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} {6,S} @@ -4224,7 +4224,7 @@ entry( index = 311, label = "O_rad/Cd\H_Cd\H\Cs", - group = + group = """ 1 Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} {6,S} @@ -4239,7 +4239,7 @@ entry( index = 312, label = "O_rad/Cd\H_Cd\Cs2", - group = + group = """ 1 *3 O u1 {2,S} 2 Cd u0 {1,S} {3,D} {4,S} @@ -4254,7 +4254,7 @@ entry( index = 313, label = "O_rad/Cd\Cs_Cd\H2", - group = + group = """ 1 Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {5,S} {6,S} @@ -4269,7 +4269,7 @@ entry( index = 314, label = "O_rad/Cd\Cs_Cd\H\Cs", - group = + group = """ 1 *3 O u1 {2,S} 2 Cd u0 {1,S} {3,D} {4,S} @@ -4284,7 +4284,7 @@ entry( index = 315, label = "O_rad/Cd\Cs_Cd\Cs2", - group = + group = """ 1 *3 O u1 {2,S} 2 Cd u0 {1,S} {3,D} {4,S} @@ -4299,7 +4299,7 @@ entry( index = 316, label = "O_rad/OneDeN", - group = + group = """ 1 *3 O u1 {2,S} 2 [N3d,N3t,N5dc] u0 {1,S} @@ -4310,7 +4310,7 @@ entry( index = 317, label = "InChI=1S/NO3/c2-1(3)4", - group = + group = """ 1 *3 O2s u1 {2,S} 2 N5dc u0 {1,S} {3,D} {4,S} @@ -4323,7 +4323,7 @@ entry( index = 318, label = "S_rad", - group = + group = """ 1 *3 S u1 """, @@ -4333,7 +4333,7 @@ entry( index = 319, label = "S_pri_rad", - group = + group = """ 1 *3 S2s u1 {2,S} 2 H u0 {1,S} @@ -4344,7 +4344,7 @@ entry( index = 320, label = "S_rad/single", - group = + group = """ 1 *3 S u1 {2,S} 2 R!H u0 {1,S} @@ -4355,7 +4355,7 @@ entry( index = 321, label = "S_rad/NonDeC", - group = + group = """ 1 *3 S2s u1 {2,S} 2 Cs u0 {1,S} @@ -4366,7 +4366,7 @@ entry( index = 322, label = "S_rad/NonDeS", - group = + group = """ 1 *3 S2s u1 {2,S} 2 S u0 {1,S} @@ -4377,7 +4377,7 @@ entry( index = 323, label = "S_rad/NonDeN", - group = + group = """ 1 *3 S2s u1 {2,S} 2 N u0 p1 {1,S} @@ -4388,7 +4388,7 @@ entry( index = 324, label = "S_rad/NonDeO", - group = + group = """ 1 *3 S2s u1 {2,S} 2 O u0 {1,S} @@ -4399,7 +4399,7 @@ entry( index = 325, label = "S_rad/OneDe", - group = + group = """ 1 *3 S2s u1 {2,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -4410,7 +4410,7 @@ entry( index = 326, label = "S_rad/Ct", - group = + group = """ 1 *3 S2s u1 {2,S} 2 Ct u0 {1,S} @@ -4421,7 +4421,7 @@ entry( index = 327, label = "S_rad/Cb", - group = + group = """ 1 *3 S2s u1 {2,S} 2 Cb u0 {1,S} @@ -4432,7 +4432,7 @@ entry( index = 328, label = "S_rad/CO", - group = + group = """ 1 *3 S2s u1 {2,S} 2 CO u0 {1,S} @@ -4443,7 +4443,7 @@ entry( index = 329, label = "S_rad/Cd", - group = + group = """ 1 Cd u0 {2,S} {3,D} 2 *3 S2s u1 {1,S} @@ -4455,7 +4455,7 @@ entry( index = 330, label = "S_rad/CS", - group = + group = """ 1 *3 S2s u1 {2,S} 2 CS u0 {1,S} {3,D} @@ -4467,7 +4467,7 @@ entry( index = 331, label = "S_rad/double", - group = + group = """ 1 *3 S u1 p[0,1] {2,D} 2 R!H u0 {1,D} @@ -4478,7 +4478,7 @@ entry( index = 332, label = "S_rad/double_val4", - group = + group = """ 1 *3 S u1 p1 {2,D} 2 R!H u0 {1,D} @@ -4489,7 +4489,7 @@ entry( index = 333, label = "S_rad/double_val4C", - group = + group = """ 1 *3 S u1 p1 {2,D} 2 C u0 {1,D} @@ -4500,7 +4500,7 @@ entry( index = 334, label = "S_rad/double_val4N", - group = + group = """ 1 *3 S u1 p1 {2,D} 2 N u0 {1,D} @@ -4511,7 +4511,7 @@ entry( index = 335, label = "S_rad/double_val4S", - group = + group = """ 1 *3 S u1 p1 {2,D} 2 S u0 {1,D} @@ -4522,7 +4522,7 @@ entry( index = 336, label = "S_rad/double_val4O", - group = + group = """ 1 *3 S u1 p1 {2,D} 2 O u0 {1,D} @@ -4533,7 +4533,7 @@ entry( index = 337, label = "S_rad/double_val6", - group = + group = """ 1 *3 [S6d,S6dc] u1 p0 {2,D} 2 R!H u0 {1,D} @@ -4544,7 +4544,7 @@ entry( index = 338, label = "S_rad/double_val6C", - group = + group = """ 1 *3 [S6d,S6dc] u1 p0 {2,D} 2 C u0 {1,D} @@ -4555,7 +4555,7 @@ entry( index = 339, label = "S_rad/double_val6N", - group = + group = """ 1 *3 [S6d,S6dc] u1 p0 {2,D} 2 N u0 {1,D} @@ -4566,7 +4566,7 @@ entry( index = 340, label = "S_rad/double_val6S", - group = + group = """ 1 *3 [S6d,S6dc] u1 p0 {2,D} 2 S u0 {1,D} @@ -4577,7 +4577,7 @@ entry( index = 341, label = "S_rad/double_val6O", - group = + group = """ 1 *3 [S6d,S6dc] u1 p0 {2,D} 2 O u0 {1,D} @@ -4588,7 +4588,7 @@ entry( index = 342, label = "S_rad/twoDoubles", - group = + group = """ 1 *3 [S6dd,S6dc] u1 p0 {2,D} {3,D} 2 R!H u0 {1,D} @@ -4600,7 +4600,7 @@ entry( index = 343, label = "S_rad/twoDoublesOO", - group = + group = """ 1 *3 [S6dd,S6dc] u1 p0 {2,D} {3,D} 2 O u0 {1,D} @@ -4612,7 +4612,7 @@ entry( index = 344, label = "S_rad/triple", - group = + group = """ 1 *3 S u1 p[0,1] {2,T} 2 R!H u0 {1,T} @@ -4623,7 +4623,7 @@ entry( index = 345, label = "S_rad/triple_val4", - group = + group = """ 1 *3 S u1 p1 {2,T} 2 R!H u0 {1,T} @@ -4634,7 +4634,7 @@ entry( index = 346, label = "S_rad/triple_val4C", - group = + group = """ 1 *3 S u1 p1 {2,T} 2 C u0 {1,T} @@ -4645,7 +4645,7 @@ entry( index = 347, label = "S_rad/triple_val4N", - group = + group = """ 1 *3 S u1 p1 {2,T} 2 N u0 {1,T} @@ -4656,7 +4656,7 @@ entry( index = 348, label = "S_rad/triple_val4S", - group = + group = """ 1 *3 S u1 p1 {2,T} 2 S u0 p[0,1] {1,T} @@ -4667,7 +4667,7 @@ entry( index = 349, label = "S_rad/triple_val6", - group = + group = """ 1 *3 S u1 p0 {2,T} 2 R!H u0 {1,T} @@ -4678,7 +4678,7 @@ entry( index = 350, label = "S_rad/triple_val6C", - group = + group = """ 1 *3 S u1 p0 {2,T} 2 C u0 {1,T} @@ -4689,7 +4689,7 @@ entry( index = 351, label = "S_rad/triple_val6N", - group = + group = """ 1 *3 S u1 p0 {2,T} 2 N u0 {1,T} @@ -4700,7 +4700,7 @@ entry( index = 352, label = "S_rad/triple_val6S", - group = + group = """ 1 *3 S u1 p0 {2,T} 2 S u0 p[0,1] {1,T} @@ -4711,7 +4711,7 @@ entry( index = 353, label = "Cd_rad", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 C u0 {1,D} @@ -4723,7 +4723,7 @@ entry( index = 354, label = "Cd_pri_rad", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 Cd u0 {1,D} {4,S} @@ -4736,7 +4736,7 @@ entry( index = 355, label = "Cd_Cd\H2_pri_rad", - group = + group = """ 1 Cd u0 {2,D} {3,S} {4,S} 2 *3 C u1 {1,D} {5,S} @@ -4750,7 +4750,7 @@ entry( index = 356, label = "Cd_Cd\H\Cs_pri_rad", - group = + group = """ 1 Cd u0 {2,D} {3,S} {4,S} 2 *3 C u1 {1,D} {5,S} @@ -4764,7 +4764,7 @@ entry( index = 357, label = "Cd_Cd\H\Cs|H2|Cs_pri_rad", - group = + group = """ 1 Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cd u0 {1,S} {3,D} {7,S} @@ -4781,7 +4781,7 @@ entry( index = 358, label = "Cd_Cd\Cs2_pri_rad", - group = + group = """ 1 Cd u0 {2,D} {3,S} {4,S} 2 *3 Cd u1 {1,D} {5,S} @@ -4795,7 +4795,7 @@ entry( index = 359, label = "Cd_sec_rad", - group = + group = """ 1 *3 Cd u1 {2,D} {3,S} 2 Cd u0 {1,D} {4,S} @@ -4808,7 +4808,7 @@ entry( index = 360, label = "Cd_rad/NonDeC", - group = + group = """ 1 *3 Cd u1 {2,D} {3,S} 2 Cd u0 {1,D} {4,S} @@ -4821,7 +4821,7 @@ entry( index = 361, label = "Cd_Cd\H2_rad/Cs", - group = + group = """ 1 Cd u0 {2,D} {3,S} {4,S} 2 *3 Cd u1 {1,D} {5,S} @@ -4835,7 +4835,7 @@ entry( index = 362, label = "Cd_Cd\H\Cs_rad/Cs", - group = + group = """ 1 Cs u0 {3,S} {4,S} {5,S} {6,S} 2 Cd u0 {3,D} {7,S} {8,S} @@ -4852,7 +4852,7 @@ entry( index = 363, label = "Cd_rad/NonDeO", - group = + group = """ 1 *3 Cd u1 {2,D} {3,S} 2 Cd u0 {1,D} {4,S} @@ -4865,7 +4865,7 @@ entry( index = 364, label = "Cd_rad/NonDeS", - group = + group = """ 1 *3 Cd u1 {2,D} {3,S} 2 Cd u0 {1,D} {4,S} @@ -4878,7 +4878,7 @@ entry( index = 365, label = "Cd_rad/NonDeN", - group = + group = """ 1 *3 Cd u1 {2,D} {3,S} 2 Cd u0 {1,D} {4,S} @@ -4891,7 +4891,7 @@ entry( index = 366, label = "Cd_rad/OneDe", - group = + group = """ 1 *3 Cd u1 {2,D} {3,S} 2 Cd u0 {1,D} {4,S} @@ -4904,7 +4904,7 @@ entry( index = 367, label = "Cd_rad/Ct", - group = + group = """ 1 *3 Cd u1 {2,D} {3,S} 2 Cd u0 {1,D} {4,S} @@ -4917,7 +4917,7 @@ entry( index = 368, label = "Cd_rad/Cb", - group = + group = """ 1 *3 Cd u1 {2,D} {3,S} 2 Cd u0 {1,D} {4,S} @@ -4930,7 +4930,7 @@ entry( index = 369, label = "Cd_rad/CO", - group = + group = """ 1 *3 Cd u1 {2,D} {3,S} 2 Cd u0 {1,D} {4,S} @@ -4943,7 +4943,7 @@ entry( index = 370, label = "Cd_rad/Cd", - group = + group = """ 1 *3 Cd u1 {2,D} {3,S} 2 Cd u0 {1,D} {5,S} @@ -4957,7 +4957,7 @@ entry( index = 371, label = "Cd_rad/CS", - group = + group = """ 1 *3 Cd u1 {2,D} {3,S} 2 Cd u0 {1,D} {5,S} @@ -4971,7 +4971,7 @@ entry( index = 372, label = "Cd_allenic_rad", - group = + group = """ 1 *3 Cd u1 {2,D} {3,S} 2 Cdd u0 {1,D} @@ -4983,7 +4983,7 @@ entry( index = 373, label = "Cd_Cdd_rad/H", - group = + group = """ 1 *3 Cd u1 {2,D} {3,S} 2 Cdd u0 {1,D} @@ -4995,7 +4995,7 @@ entry( index = 374, label = "Cb_rad", - group = + group = """ 1 *3 Cb u1 {2,B} {3,B} 2 [Cb,Cbf] u0 {1,B} @@ -5007,7 +5007,7 @@ entry( index = 375, label = "CO_rad", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 O u0 {1,D} @@ -5019,7 +5019,7 @@ entry( index = 376, label = "CO_pri_rad", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 O u0 {1,D} @@ -5031,7 +5031,7 @@ entry( index = 377, label = "CO_sec_rad", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 O u0 {1,D} @@ -5043,7 +5043,7 @@ entry( index = 378, label = "CO_rad/NonDe", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 O u0 {1,D} @@ -5055,7 +5055,7 @@ entry( index = 379, label = "CO_rad/Cs", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 O u0 {1,D} @@ -5067,7 +5067,7 @@ entry( index = 380, label = "CO_rad/OneDe", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 O u0 {1,D} @@ -5079,7 +5079,7 @@ entry( index = 381, label = "CS_rad", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 S u0 {1,D} @@ -5091,7 +5091,7 @@ entry( index = 382, label = "CS_pri_rad", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 S u0 {1,D} @@ -5103,7 +5103,7 @@ entry( index = 383, label = "CS_sec_rad", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 S u0 {1,D} @@ -5115,7 +5115,7 @@ entry( index = 384, label = "CS_rad/NonDe", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 S u0 {1,D} @@ -5127,7 +5127,7 @@ entry( index = 385, label = "CS_rad/Cs", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 S u0 {1,D} @@ -5139,7 +5139,7 @@ entry( index = 386, label = "CS_rad/O", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 S u0 {1,D} @@ -5151,7 +5151,7 @@ entry( index = 387, label = "CS_rad/S", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 S u0 {1,D} @@ -5163,7 +5163,7 @@ entry( index = 388, label = "CS_rad/OneDe", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 S u0 {1,D} @@ -5175,7 +5175,7 @@ entry( index = 389, label = "CS_rad/Ct", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 S u0 {1,D} @@ -5187,7 +5187,7 @@ entry( index = 390, label = "CS_rad/Cb", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 S u0 {1,D} @@ -5199,7 +5199,7 @@ entry( index = 391, label = "CS_rad/CO", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 S u0 {1,D} @@ -5211,7 +5211,7 @@ entry( index = 392, label = "CS_rad/Cd", - group = + group = """ 1 *3 C u1 {2,S} {3,D} 2 Cd u0 {1,S} {4,D} @@ -5224,7 +5224,7 @@ entry( index = 393, label = "CS_rad/CS", - group = + group = """ 1 *3 C u1 {2,D} {3,S} 2 S u0 {1,D} @@ -5237,7 +5237,7 @@ entry( index = 394, label = "Cs_rad", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 R u0 {1,S} @@ -5250,7 +5250,7 @@ entry( index = 395, label = "C_methyl", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5263,7 +5263,7 @@ entry( index = 396, label = "C_pri_rad", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5276,7 +5276,7 @@ entry( index = 397, label = "C_rad/H2/Cs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5289,7 +5289,7 @@ entry( index = 398, label = "C_rad/H2/Cs\H3", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 *3 C u1 {1,S} {6,S} {7,S} @@ -5305,7 +5305,7 @@ entry( index = 399, label = "C_rad/H2/Cs\Cs2\O", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 *3 C u1 {1,S} {6,S} {7,S} @@ -5321,7 +5321,7 @@ entry( index = 400, label = "C_rad/H2/Cs\H\Cs\Cs|O", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 *3 C u1 {1,S} {6,S} {7,S} @@ -5338,7 +5338,7 @@ entry( index = 401, label = "C_rad/H2/Cs\H\Cs|Cs\O", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 *3 C u1 {1,S} {6,S} {7,S} @@ -5355,7 +5355,7 @@ entry( index = 402, label = "C_rad/H2/Cs\H2\Cs|Cs|O", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 *3 C u1 {1,S} {8,S} {9,S} @@ -5373,7 +5373,7 @@ entry( index = 403, label = "C_rad/H2/Cs\H2\Cs|Cs#O", - group = + group = """ 1 Cs u0 {2,S} {3,S} {5,S} {6,S} 2 *3 C u1 {1,S} {7,S} {8,S} @@ -5391,7 +5391,7 @@ entry( index = 404, label = "C_rad/H2/Ct", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5404,7 +5404,7 @@ entry( index = 405, label = "C_rad/H2/Cb", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5417,7 +5417,7 @@ entry( index = 406, label = "C_rad/H2/CO", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5430,7 +5430,7 @@ entry( index = 407, label = "C_rad/H2/CS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5443,7 +5443,7 @@ entry( index = 408, label = "C_rad/H2/O", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5456,7 +5456,7 @@ entry( index = 409, label = "C_rad/H2/S", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5469,7 +5469,7 @@ entry( index = 410, label = "C_rad/H2/Cd", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 C u0 {1,S} {5,D} @@ -5483,7 +5483,7 @@ entry( index = 411, label = "C_rad/H2/Cd\H_Cd\H2", - group = + group = """ 1 *3 C u1 {2,S} {4,S} {5,S} 2 C u0 {1,S} {3,D} {6,S} @@ -5498,7 +5498,7 @@ entry( index = 412, label = "C_rad/H2/Cd\Cs_Cd\H2", - group = + group = """ 1 C u0 {2,S} {5,S} {6,S} {7,S} 2 C u0 {1,S} {3,D} {4,S} @@ -5518,7 +5518,7 @@ entry( index = 413, label = "C_rad/H2/N", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5531,7 +5531,7 @@ entry( index = 414, label = "C_sec_rad", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5544,7 +5544,7 @@ entry( index = 415, label = "C_rad/H/NonDeC", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5557,7 +5557,7 @@ entry( index = 416, label = "C_rad/H/NonDeC_5ring_fused6_1", - group = + group = """ 1 Cs u0 {3,S} {4,S} {6,S} 2 Cs u0 {4,S} {5,S} {7,S} @@ -5574,7 +5574,7 @@ entry( index = 417, label = "C_rad/H/NonDeC_5ring_fused6_2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {8,S} 2 Cs u0 {1,S} {4,S} {6,S} @@ -5591,7 +5591,7 @@ entry( index = 418, label = "C_rad/H/Cs\H3/Cs\H3", - group = + group = """ 1 Cs u0 {3,S} {4,S} {5,S} {6,S} 2 Cs u0 {3,S} {7,S} {8,S} {9,S} @@ -5610,7 +5610,7 @@ entry( index = 419, label = "C_rad/H/NonDeC_5ring_alpha6ring", - group = + group = """ 1 Cs u0 {2,S} {3,S} {5,S} 2 Cs u0 {1,S} {4,S} {7,S} @@ -5629,7 +5629,7 @@ entry( index = 420, label = "C_rad/H/NonDeC_5ring_beta6ring", - group = + group = """ 1 Cs u0 {2,S} {4,S} {6,S} 2 Cs u0 {1,S} {5,S} {7,S} @@ -5648,7 +5648,7 @@ entry( index = 421, label = "C_rad/H/Cs\H2\CO/Cs", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 *3 C u1 {1,S} {6,S} {7,S} @@ -5664,7 +5664,7 @@ entry( index = 422, label = "C_rad/H/Cs\H2\Cs/Cs\H2\O", - group = + group = """ 1 Cs u0 {3,S} {4,S} {6,S} {7,S} 2 Cs u0 {4,S} {5,S} {11,S} {12,S} @@ -5687,7 +5687,7 @@ entry( index = 423, label = "C_rad/H/Cs\H\Cs\O/Cs", - group = + group = """ 1 Cs u0 {2,S} {4,S} {5,S} {6,S} 2 Cs u0 {1,S} {7,S} {8,S} {9,S} @@ -5710,7 +5710,7 @@ entry( index = 424, label = "C_rad/H/Cs\H2\Cs|O/Cs", - group = + group = """ 1 Cs u0 {2,S} {4,S} {6,S} {7,S} 2 C u0 {1,S} {5,S} {8,S} {9,S} @@ -5733,7 +5733,7 @@ entry( index = 425, label = "C_rad/H/NonDeO", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5746,7 +5746,7 @@ entry( index = 426, label = "C_rad/H/CsO", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5759,7 +5759,7 @@ entry( index = 427, label = "C_rad/H/Cs\H2\Cs/O", - group = + group = """ 1 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 *3 C u1 {1,S} {6,S} {7,S} @@ -5775,7 +5775,7 @@ entry( index = 428, label = "C_rad/H/Cs\H2\Cs|H2|Cs/O", - group = + group = """ 1 Cs u0 {2,S} {3,S} {6,S} {7,S} 2 Cs u0 {1,S} {4,S} {8,S} {9,S} @@ -5798,7 +5798,7 @@ entry( index = 429, label = "C_rad/H/Cs\H\Cs2/O", - group = + group = """ 1 Cs u0 {2,S} {4,S} {5,S} {6,S} 2 *3 C u1 {1,S} {3,S} {7,S} @@ -5815,7 +5815,7 @@ entry( index = 430, label = "C_rad/H/O2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5828,7 +5828,7 @@ entry( index = 431, label = "C_rad/H/NonDeS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5841,7 +5841,7 @@ entry( index = 432, label = "C_rad/H/CsS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5854,7 +5854,7 @@ entry( index = 433, label = "C_rad/H/S2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5867,7 +5867,7 @@ entry( index = 434, label = "C_rad/H/NonDeCN", - group = + group = """ 1 *3 Cs u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5880,7 +5880,7 @@ entry( index = 435, label = "C_rad/H/NonDeON", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5893,7 +5893,7 @@ entry( index = 436, label = "C_rad/H/NonDeNN", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5906,7 +5906,7 @@ entry( index = 437, label = "C_rad/H/OneDe", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5919,7 +5919,7 @@ entry( index = 438, label = "C_rad/H/OneDeC", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5932,7 +5932,7 @@ entry( index = 439, label = "C_rad/H/CtCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5945,7 +5945,7 @@ entry( index = 440, label = "C_rad/H/CbCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5958,7 +5958,7 @@ entry( index = 441, label = "C_rad/H/CO/Cs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -5971,7 +5971,7 @@ entry( index = 442, label = "C_rad/H/CO\H/Cs\H3", - group = + group = """ 1 Cs u0 {2,S} {4,S} {5,S} {6,S} 2 *3 C u1 {1,S} {3,S} {7,S} @@ -5989,7 +5989,7 @@ entry( index = 443, label = "C_rad/H/CdCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6003,7 +6003,7 @@ entry( index = 444, label = "C_rad/H/CSCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6016,7 +6016,7 @@ entry( index = 445, label = "C_rad/H/OneDeO", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6029,7 +6029,7 @@ entry( index = 446, label = "C_rad/H/OneDeS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6042,7 +6042,7 @@ entry( index = 447, label = "C_rad/H/CtS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6055,7 +6055,7 @@ entry( index = 448, label = "C_rad/H/CbS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6068,7 +6068,7 @@ entry( index = 449, label = "C_rad/H/CdS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6082,7 +6082,7 @@ entry( index = 450, label = "C_rad/H/CSS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CS u0 {1,S} {5,D} @@ -6096,7 +6096,7 @@ entry( index = 451, label = "C_rad/H/OneDeN", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6109,7 +6109,7 @@ entry( index = 452, label = "C_rad/H/TwoDe", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6122,7 +6122,7 @@ entry( index = 453, label = "C_rad/H/CtCt", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6135,7 +6135,7 @@ entry( index = 454, label = "C_rad/H/CtCb", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6148,7 +6148,7 @@ entry( index = 455, label = "C_rad/H/CtCO", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6161,7 +6161,7 @@ entry( index = 456, label = "C_rad/H/CbCb", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6174,7 +6174,7 @@ entry( index = 457, label = "C_rad/H/CbCO", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6187,7 +6187,7 @@ entry( index = 458, label = "C_rad/H/COCO", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6200,7 +6200,7 @@ entry( index = 459, label = "C_rad/H/CdCt", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6214,7 +6214,7 @@ entry( index = 460, label = "C_rad/H/CtCS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6228,7 +6228,7 @@ entry( index = 461, label = "C_rad/H/CdCb", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6242,7 +6242,7 @@ entry( index = 462, label = "C_rad/H/CbCS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6256,7 +6256,7 @@ entry( index = 463, label = "C_rad/H/CdCO", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6270,7 +6270,7 @@ entry( index = 464, label = "C_rad/H/COCS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6283,7 +6283,7 @@ entry( index = 465, label = "C_rad/H/CdCd", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6298,7 +6298,7 @@ entry( index = 466, label = "C_rad/H/CdCS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6313,7 +6313,7 @@ entry( index = 467, label = "C_rad/H/CSCS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -6328,7 +6328,7 @@ entry( index = 468, label = "C_ter_rad", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 R!H u0 {1,S} @@ -6341,7 +6341,7 @@ entry( index = 469, label = "C_rad/NonDe", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cs,O,S] u0 {1,S} @@ -6354,7 +6354,7 @@ entry( index = 470, label = "C_rad/Cs3", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} @@ -6367,7 +6367,7 @@ entry( index = 471, label = "C_rad/Cs2/Cs\O", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} {5,S} @@ -6381,7 +6381,7 @@ entry( index = 472, label = "C_rad/Cs3_5ring_fused6", - group = + group = """ 1 *3 C u1 {3,S} {4,S} {5,S} 2 Cs u0 {3,S} {6,S} {7,S} @@ -6397,7 +6397,7 @@ entry( index = 473, label = "C_rad/Cs3_5ring_adj5", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} {5,S} {6,S} @@ -6414,7 +6414,7 @@ entry( index = 474, label = "C_rad/NDMustO", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 O u0 {1,S} @@ -6427,7 +6427,7 @@ entry( index = 475, label = "C_rad/Cs2O", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 O u0 {1,S} @@ -6440,7 +6440,7 @@ entry( index = 476, label = "C_rad/OOH/Cs/Cs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 O u0 {1,S} {5,S} @@ -6454,7 +6454,7 @@ entry( index = 477, label = "C_rad/O/Cs/Cs\Cs", - group = + group = """ 1 Cs u0 {2,S} {4,S} {6,S} {7,S} 2 C u0 {1,S} {8,S} {9,S} {10,S} @@ -6477,7 +6477,7 @@ entry( index = 478, label = "C_rad/CsO2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 O u0 {1,S} @@ -6490,7 +6490,7 @@ entry( index = 479, label = "C_rad/O3", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 O u0 {1,S} @@ -6503,7 +6503,7 @@ entry( index = 480, label = "C_rad/NDMustS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 S u0 {1,S} @@ -6516,7 +6516,7 @@ entry( index = 481, label = "C_rad/Cs2S", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 S u0 {1,S} @@ -6529,7 +6529,7 @@ entry( index = 482, label = "C_rad/CsS2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 S u0 {1,S} @@ -6542,7 +6542,7 @@ entry( index = 483, label = "C_rad/S3", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 S u0 {1,S} @@ -6555,7 +6555,7 @@ entry( index = 484, label = "C_rad/OneDe", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -6568,7 +6568,7 @@ entry( index = 485, label = "C_rad/Cs2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -6581,7 +6581,7 @@ entry( index = 486, label = "C_rad/CtCs2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -6594,7 +6594,7 @@ entry( index = 487, label = "C_rad/CbCs2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -6607,7 +6607,7 @@ entry( index = 488, label = "C_rad/COCs2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CO u0 {1,S} @@ -6620,7 +6620,7 @@ entry( index = 489, label = "C_rad/CdCs2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6634,7 +6634,7 @@ entry( index = 490, label = "C_rad/CSCs2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CS u0 {1,S} @@ -6647,7 +6647,7 @@ entry( index = 491, label = "C_rad/CsO", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -6660,7 +6660,7 @@ entry( index = 492, label = "C_rad/CsS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -6673,7 +6673,7 @@ entry( index = 493, label = "C_rad/CtCsS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -6686,7 +6686,7 @@ entry( index = 494, label = "C_rad/CbCsS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -6699,7 +6699,7 @@ entry( index = 495, label = "C_rad/CdCsS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6713,7 +6713,7 @@ entry( index = 496, label = "C_rad/CSCsS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CS u0 {1,S} @@ -6726,7 +6726,7 @@ entry( index = 497, label = "C_rad/O2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -6739,7 +6739,7 @@ entry( index = 498, label = "C_rad/OS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -6752,7 +6752,7 @@ entry( index = 499, label = "C_rad/S2", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -6765,7 +6765,7 @@ entry( index = 500, label = "C_rad/TwoDe", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -6778,7 +6778,7 @@ entry( index = 501, label = "C_rad/Cs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -6791,7 +6791,7 @@ entry( index = 502, label = "C_rad/CtCtCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -6804,7 +6804,7 @@ entry( index = 503, label = "C_rad/CtCbCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -6817,7 +6817,7 @@ entry( index = 504, label = "C_rad/CtCOCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -6830,7 +6830,7 @@ entry( index = 505, label = "C_rad/CbCbCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -6843,7 +6843,7 @@ entry( index = 506, label = "C_rad/CbCOCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -6856,7 +6856,7 @@ entry( index = 507, label = "C_rad/COCOCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CO u0 {1,S} @@ -6869,7 +6869,7 @@ entry( index = 508, label = "C_rad/CdCtCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6883,7 +6883,7 @@ entry( index = 509, label = "C_rad/CtCSCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} @@ -6896,7 +6896,7 @@ entry( index = 510, label = "C_rad/CdCbCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6910,7 +6910,7 @@ entry( index = 511, label = "C_rad/CbCSCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} @@ -6923,7 +6923,7 @@ entry( index = 512, label = "C_rad/CdCOCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6937,7 +6937,7 @@ entry( index = 513, label = "C_rad/COCSCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CO u0 {1,S} @@ -6950,7 +6950,7 @@ entry( index = 514, label = "C_rad/CdCdCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6965,7 +6965,7 @@ entry( index = 515, label = "C_rad/CdCSCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} @@ -6979,7 +6979,7 @@ entry( index = 516, label = "C_rad/CSCSCs", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CS u0 {1,S} @@ -6992,7 +6992,7 @@ entry( index = 517, label = "C_rad/TDMustO", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -7005,7 +7005,7 @@ entry( index = 518, label = "C_rad/TDMustS", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -7018,7 +7018,7 @@ entry( index = 519, label = "C_rad/ThreeDe", - group = + group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -7031,7 +7031,7 @@ entry( index = 520, label = "N3_rad", - group = + group = """ 1 *3 [N3s,N3d] u1 """, @@ -7041,7 +7041,7 @@ entry( index = 521, label = "N3s_rad", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 R u[0,1] {1,S} @@ -7053,7 +7053,7 @@ entry( index = 522, label = "NH2_rad", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 H u0 {1,S} @@ -7065,7 +7065,7 @@ entry( index = 523, label = "N3s_rad_pri", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 H u0 {1,S} @@ -7077,7 +7077,7 @@ entry( index = 524, label = "N3s_rad_sec", - group = + group = """ 1 *3 N3s u1 {2,S} {3,S} 2 R!H u0 {1,S} @@ -7089,7 +7089,7 @@ entry( index = 525, label = "N3d_rad", - group = + group = """ 1 *3 N3d u1 {2,D} 2 R!H u0 {1,D} @@ -7100,7 +7100,7 @@ entry( index = 526, label = "N3d_rad/OneDe", - group = + group = """ 1 *3 N3d u1 {2,D} 2 [Cd,Cdd] u0 {1,D} @@ -7111,7 +7111,7 @@ entry( index = 527, label = "N3d_rad/OneDeC", - group = + group = """ 1 *3 N3d u1 {2,D} 2 Cdd u0 {1,D} @@ -7122,7 +7122,7 @@ entry( index = 528, label = "N3d_rad/OneDeCdd_O", - group = + group = """ 1 Cdd u0 {2,D} {3,D} 2 *3 N3d u1 {1,D} @@ -7134,7 +7134,7 @@ entry( index = 529, label = "N5_rad", - group = + group = """ 1 *3 [N5sc,N5dc,N5tc] u1 """, @@ -7144,7 +7144,7 @@ entry( index = 530, label = "N5dc_rad", - group = + group = """ 1 *3 N5dc u1 """, @@ -7154,7 +7154,7 @@ entry( index = 531, label = "Cl_rad", - group = + group = """ 1 *3 Cl1s u1 """, @@ -7182,6 +7182,16 @@ kinetics = None, ) +entry( + index = 534, + label = "Li_rad", + group = +""" +1 *3 Li u1 +""", + kinetics = None, +) + tree( """ L1: X_H_or_Xrad_H_Xbirad_H_Xtrirad_H @@ -7719,19 +7729,20 @@ L4: N5dc_rad L3: Cl_rad L3: I_rad + L3: Li_rad """ ) forbidden( label = "disprop1_OS_rad", - group = + group = """ 1 *1 [C,N] u0 {2,S} {3,S} 2 [O,S] u1 {1,S} 3 *2 H u0 {1,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" This group forbids `H[C,N][O,S].`, where the radical site is O or S, but the non-rad site isn't O or S. """, @@ -7739,14 +7750,14 @@ forbidden( label = "disprop1_base_case", - group = + group = """ 1 *1 R u0 {2,S} {3,S} 2 [C,N] u1 {1,S} 3 *2 H u0 {1,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" Generally, we'd like to forbid `HR[R.]` from reacting here (`.` marks a radical), since this is a disprop reaction. However, the following specific cases must not be forbidden here: `HO2`, `HSS`, `HOS`, `HSO` @@ -7757,14 +7768,14 @@ forbidden( label = "disprop1_hyperS_H", - group = + group = """ 1 *1 S u0 p[0,1] {2,S} {3,S} 2 [O,S] u1 {1,S} 3 *2 H u0 {1,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" This group forbids `H[S p0,1][O,S].`, where hypervalance S is allowed at the H site """, @@ -7772,14 +7783,14 @@ forbidden( label = "disprop1_hyperS_rad", - group = + group = """ 1 *1 [O,S] u0 {2,S} {3,S} 2 S u1 p[0,1] {1,S} 3 *2 H u0 {1,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" This group forbids `H[O,S][S p0,1].`, where hypervalance S is allowed at the rad site """, @@ -7787,7 +7798,7 @@ forbidden( label = "disprop2", - group = + group = """ 1 R u0 {2,S} {3,D} 2 *1 R u0 {1,S} {4,S} @@ -7796,7 +7807,7 @@ 5 R u1 {3,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -7804,7 +7815,7 @@ forbidden( label = "disprop3", - group = + group = """ 1 R u0 {2,S} {3,T} 2 *1 R u0 {1,S} {4,S} @@ -7813,7 +7824,7 @@ 5 R u1 {3,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -7821,7 +7832,7 @@ forbidden( label = "disprop4", - group = + group = """ 1 R u0 {2,D} {3,S} 2 R u0 {1,D} {4,S} @@ -7832,7 +7843,7 @@ 7 R u1 {5,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" """, @@ -7840,7 +7851,7 @@ forbidden( label = "disprop5", - group = + group = """ 1 R u0 {2,D} {3,S} 2 R u0 {1,D} {4,S} @@ -7851,7 +7862,7 @@ 7 R u1 {5,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" """, diff --git a/input/kinetics/families/Li_Abstraction/groups.py b/input/kinetics/families/Li_Abstraction/groups.py index 934eadb2a2..564b0a85ec 100644 --- a/input/kinetics/families/Li_Abstraction/groups.py +++ b/input/kinetics/families/Li_Abstraction/groups.py @@ -2,18 +2,22 @@ # encoding: utf-8 name = "Li_Abstraction/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ + """ -template(reactants=["Root"], products=["RJ_R_Y","R2"], ownReverse=False) +template(reactants=["Root"], products=["RJ_R_Y", "R2"], ownReverse=False) reverse = "Cation_Beta_Scission" reversible = True -autoGenerated = True + reactantNum = 2 + productNum = 2 +autoGenerated = True + recipe(actions=[ ['LOSE_RADICAL', '*3', 1], ['BREAK_BOND', '*1', 1, '*2'], @@ -24,18 +28,44 @@ entry( index = 0, label = "Root", - group = + group = """ -1 *1 R u0 {2,S} +1 *1 R u0 {2,S} 2 *2 [F,Cl] u0 {1,S} -3 *3 Li u1 p0 c0 +3 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_2ClF->F", + group = +""" +1 *1 C u0 r0 {2,S} +2 *2 F u0 r0 {1,S} +3 *3 Li u1 p0 c0 r0 """, kinetics = None, ) +entry( + index = 2, + label = "Root_N-2ClF->F", + group = +""" +1 *1 C u0 r0 {2,S} +2 *2 Cl u0 r0 {1,S} +3 *3 Li u1 p0 c0 r0 +""", + kinetics = None, +) tree( """ L1: Root + L2: Root_2ClF->F + L2: Root_N-2ClF->F """ ) + diff --git a/input/kinetics/families/Li_Abstraction/rules.py b/input/kinetics/families/Li_Abstraction/rules.py new file mode 100644 index 0000000000..ab58752652 --- /dev/null +++ b/input/kinetics/families/Li_Abstraction/rules.py @@ -0,0 +1,53 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Li_Abstraction/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(3.83608e+11,'m^3/(mol*s)'), n=-0.510924, w0=(464500,'J/mol'), E0=(75534.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.07018974762276049, var=13.57503199120961, Tref=1000.0, N=2, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root + Total Standard Deviation in ln(k): 7.562664269461141"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root +Total Standard Deviation in ln(k): 7.562664269461141""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root +Total Standard Deviation in ln(k): 7.562664269461141 +""", +) + +entry( + index = 2, + label = "Root_2ClF->F", + kinetics = ArrheniusBM(A=(67.2982,'m^3/(mol*s)'), n=2.43284, w0=(531000,'J/mol'), E0=(69102.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_2ClF->F',), comment="""BM rule fitted to 1 training reactions at node Root_2ClF->F + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_2ClF->F +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_2ClF->F +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 3, + label = "Root_N-2ClF->F", + kinetics = ArrheniusBM(A=(1092.65,'m^3/(mol*s)'), n=1.96179, w0=(398000,'J/mol'), E0=(28572.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-2ClF->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-2ClF->F + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-2ClF->F +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-2ClF->F +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/Li_Abstraction/training/reactions.py b/input/kinetics/families/Li_Abstraction/training/reactions.py index 10e80f1f55..bd2a3e3633 100644 --- a/input/kinetics/families/Li_Abstraction/training/reactions.py +++ b/input/kinetics/families/Li_Abstraction/training/reactions.py @@ -2,13 +2,13 @@ # encoding: utf-8 name = "Li_Abstraction/training" -shortDesc = u"Reaction kinetics used to generate rate rules" -longDesc = u""" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ Put kinetic parameters for specific reactions in this file to use as a training set for generating rate rules to populate this kinetics family. """ entry( - index = 1, + index = 0, label = "FLi + CH3 <=> CH3F + Li", degeneracy = 1.0, kinetics = Arrhenius(A=(4.14134e+06,'cm^3/(mol*s)'), n=2.18948, Ea=(140.779,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8681935378213759,B=2.373498032935028,E=0.32859248603303737,L=5.004153890392606,A=0.8849787213003473,comment='')), @@ -46,7 +46,7 @@ ) entry( - index = 2, + index = 1, label = "ClLi + CH3 <=> CH3Cl + Li", degeneracy = 1.0, kinetics = Arrhenius(A=(1.57736e+07,'cm^3/(mol*s)'), n=1.91726, Ea=(119.96,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.40096476096442,B=0.7611537028291462,E=0.36695032193123533,L=5.182274882516309,A=0.578711830957878,comment='')), diff --git a/input/kinetics/families/R_Addition_MultipleBond_Disprop/groups.py b/input/kinetics/families/R_Addition_MultipleBond_Disprop/groups.py index 57280c4653..055389ce54 100644 --- a/input/kinetics/families/R_Addition_MultipleBond_Disprop/groups.py +++ b/input/kinetics/families/R_Addition_MultipleBond_Disprop/groups.py @@ -2,18 +2,22 @@ # encoding: utf-8 name = "R_Addition_MultipleBond_Disprop/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ + """ -template(reactants=["Root"], products=["RJ_R_Y","R2"], ownReverse=False) +template(reactants=["Root"], products=["RJ_R_Y", "R2"], ownReverse=False) reverse = "Beta_Scission" reversible = True -autoGenerated = True + reactantNum = 2 + productNum = 2 +autoGenerated = True + recipe(actions=[ ['LOSE_RADICAL', '*3', 1], ['LOSE_RADICAL', '*6', 1], @@ -27,35 +31,318 @@ entry( index = 0, label = "Root", - group = + group = +""" +1 *4 R!H u0 {2,[S,D]} {3,S} +2 *2 R!H u0 {1,[S,D]} {4,[D,T,B]} +3 *5 R!H u0 {1,S} {5,[S,D]} +4 *1 R!H u0 {2,[D,T,B]} +5 *6 R!H u1 {3,[S,D]} +6 *3 R u1 +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_6R->C", + group = +""" +1 *4 R!H u0 {2,[S,D]} {3,S} +2 *2 C u0 {1,[S,D]} {4,[D,T,B]} +3 *5 C u0 {1,S} {5,[S,D]} +4 *1 O u0 {2,[D,T,B]} +5 *6 C u1 {3,[S,D]} +6 *3 C u1 +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_6R->C_1R!H->O", + group = """ -1 *1 R!H u0 {2,[D,T,B]} -2 *2 R!H u0 {1,[D,T,B]} {3,[S,D]} -3 *4 R!H u0 {2,[S,D]} {4,S} -4 *5 R!H u0 {5,[S,D]} {3,S} -5 *6 R!H u1 {4,[S,D]} -6 *3 R u1 +1 *4 O u0 {2,S} {3,S} +2 *2 C u0 {1,S} {4,[D,T,B]} +3 *5 C u0 {1,S} {5,S} +4 *1 O u0 {2,[D,T,B]} +5 *6 C u1 {3,S} +6 *3 C u1 """, kinetics = None, ) +entry( + index = 3, + label = "Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_8R!H->C", + group = +""" +1 *4 O u0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {4,[D,T,B]} {7,[S,D,T,B,Q]} +3 *5 C u0 r0 {1,S} {5,S} +4 *1 O u0 r0 {2,[D,T,B]} +5 *6 C u1 r0 {3,S} +6 *3 C u1 r0 +7 O ux {2,[S,D,T,B,Q]} {8,S} +8 C u0 r0 {7,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_N-8R!H->C", + group = +""" +1 *4 O u0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {4,[D,T,B]} {7,[S,D,T,B,Q]} +3 *5 C u0 r0 {1,S} {5,S} +4 *1 O u0 r0 {2,[D,T,B]} +5 *6 C u1 r0 {3,S} +6 *3 C u1 r0 +7 O ux {2,[S,D,T,B,Q]} {8,S} +8 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {7,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Root_6R->C_N-1R!H->O", + group = +""" +1 *4 C u0 {2,[S,D]} {3,S} +2 *2 C u0 {1,[S,D]} {4,D} +3 *5 C u0 {1,S} {5,[S,D]} +4 *1 O u0 {2,D} +5 *6 C u1 {3,[S,D]} +6 *3 C u1 +""", + kinetics = None, +) + +entry( + index = 6, + label = "Root_N-6R->C", + group = +""" +1 *4 R!H u0 {2,[S,D]} {3,S} +2 *2 R!H u0 {1,[S,D]} {4,[D,T,B]} +3 *5 R!H u0 {1,S} {5,[S,D]} +4 *1 R!H u0 {2,[D,T,B]} +5 *6 R!H u1 {3,[S,D]} +6 *3 Li u1 +""", + kinetics = None, +) + +entry( + index = 7, + label = "Root_N-6R->C_5R!H->O", + group = +""" +1 *4 R!H u0 {2,[S,D]} {3,S} +2 *2 R!H u0 {1,[S,D]} {4,[D,T,B]} +3 *5 R!H u0 {1,S} {5,[S,D]} +4 *1 R!H u0 {2,[D,T,B]} +5 *6 O u1 {3,[S,D]} +6 *3 Li u1 +""", + kinetics = None, +) + +entry( + index = 8, + label = "Root_N-6R->C_N-5R!H->O", + group = +""" +1 *4 R!H u0 {2,[S,D]} {3,S} +2 *2 R!H u0 {1,[S,D]} {4,[D,T,B]} +3 *5 R!H u0 {1,S} {5,[S,D]} +4 *1 R!H u0 {2,[D,T,B]} +5 *6 C u1 {3,[S,D]} +6 *3 Li u1 +""", + kinetics = None, +) + +entry( + index = 9, + label = "Root_N-6R->C_N-5R!H->O_3R!H->N", + group = +""" +1 *4 R!H u0 r0 {2,S} {3,S} +2 *2 R!H u0 r0 {1,S} {4,[D,T,B]} +3 *5 N u0 r0 {1,S} {5,S} +4 *1 R!H u0 r0 {2,[D,T,B]} +5 *6 C u1 r0 {3,S} +6 *3 Li u1 r0 +""", + kinetics = None, +) + +entry( + index = 10, + label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N", + group = +""" +1 *4 R!H u0 {2,[S,D]} {3,S} +2 *2 R!H u0 {1,[S,D]} {4,[D,T,B]} +3 *5 C u0 {1,S} {5,[S,D]} +4 *1 R!H u0 {2,[D,T,B]} +5 *6 C u1 {3,[S,D]} +6 *3 Li u1 +""", + kinetics = None, +) + +entry( + index = 11, + label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R", + group = +""" +1 *4 R!H u0 {2,S} {3,S} +2 *2 R!H u0 {1,S} {4,D} {7,[S,D,T,B,Q]} +3 *5 C u0 {1,S} {5,S} +4 *1 O u0 {2,D} +5 *6 C u1 {3,S} +6 *3 Li u1 +7 O u0 {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 12, + label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O", + group = +""" +1 *4 O u0 {2,S} {3,S} +2 *2 C u0 {1,S} {4,D} {7,[S,D,T,B,Q]} +3 *5 C u0 {1,S} {5,S} +4 *1 O u0 {2,D} +5 *6 C u1 {3,S} +6 *3 Li u1 +7 O u0 {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 13, + label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C", + group = +""" +1 *4 O u0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {4,D} {7,[S,D,T,B,Q]} +3 *5 C u0 r0 {1,S} {5,S} +4 *1 O u0 r0 {2,D} +5 *6 C u1 r0 {3,S} +6 *3 Li u1 r0 +7 O u0 r0 {2,[S,D,T,B,Q]} {8,S} +8 C u0 r0 {7,S} +""", + kinetics = None, +) + +entry( + index = 14, + label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C", + group = +""" +1 *4 O u0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {4,D} {7,[S,D,T,B,Q]} +3 *5 C u0 r0 {1,S} {5,S} +4 *1 O u0 r0 {2,D} +5 *6 C u1 r0 {3,S} +6 *3 Li u1 r0 +7 O u0 r0 {2,[S,D,T,B,Q]} {8,S} +8 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {7,S} +""", + kinetics = None, +) + +entry( + index = 15, + label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_N-1R!H->O", + group = +""" +1 *4 C u0 r0 {2,S} {3,S} +2 *2 R!H u0 r0 {1,S} {4,D} {7,[S,D,T,B,Q]} +3 *5 C u0 r0 {1,S} {5,S} +4 *1 O u0 r0 {2,D} +5 *6 C u1 r0 {3,S} +6 *3 Li u1 r0 +7 O u0 r0 {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 16, + label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_1R!H->O", + group = +""" +1 *4 O u0 {2,[S,D]} {3,S} +2 *2 C u0 {1,[S,D]} {4,[D,T,B]} +3 *5 C u0 {1,S} {5,[S,D]} +4 *1 R!H u0 {2,[D,T,B]} +5 *6 C u1 {3,[S,D]} +6 *3 Li u1 +""", + kinetics = None, +) + +entry( + index = 17, + label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_N-1R!H->O", + group = +""" +1 *4 C u0 {2,[S,D]} {3,S} +2 *2 C u0 {1,[S,D]} {4,[D,T,B]} +3 *5 C u0 {1,S} {5,[S,D]} +4 *1 R!H u0 {2,[D,T,B]} +5 *6 C u1 {3,[S,D]} +6 *3 Li u1 +""", + kinetics = None, +) tree( """ L1: Root + L2: Root_6R->C + L3: Root_6R->C_1R!H->O + L4: Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_8R!H->C + L4: Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_N-8R!H->C + L3: Root_6R->C_N-1R!H->O + L2: Root_N-6R->C + L3: Root_N-6R->C_5R!H->O + L3: Root_N-6R->C_N-5R!H->O + L4: Root_N-6R->C_N-5R!H->O_3R!H->N + L4: Root_N-6R->C_N-5R!H->O_N-3R!H->N + L5: Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R + L6: Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O + L7: Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C + L7: Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C + L6: Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_N-1R!H->O + L5: Root_N-6R->C_N-5R!H->O_N-3R!H->N_1R!H->O + L5: Root_N-6R->C_N-5R!H->O_N-3R!H->N_N-1R!H->O """ ) forbidden( label = "O2d", - group = + group = """ 1 *1 O u0 {2,D} 2 *2 O u0 {1,D} """, - shortDesc = u"""""", - longDesc = -u""" + shortDesc = """""", + longDesc = +""" """, ) + diff --git a/input/kinetics/families/R_Addition_MultipleBond_Disprop/rules.py b/input/kinetics/families/R_Addition_MultipleBond_Disprop/rules.py new file mode 100644 index 0000000000..39bee723bf --- /dev/null +++ b/input/kinetics/families/R_Addition_MultipleBond_Disprop/rules.py @@ -0,0 +1,278 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "R_Addition_MultipleBond_Disprop/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = Arrhenius(A=(0.0271662,'m^3/(mol*s)'), n=2.49517, Ea=(64.7926,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=-3.239112411997989e-15, var=193.84791188496004, Tref=1000.0, N=10, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 10 training reactions at node Root + Total Standard Deviation in ln(k): 27.91178126271385"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root +Total Standard Deviation in ln(k): 27.91178126271385""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root +Total Standard Deviation in ln(k): 27.91178126271385 +""", +) + +entry( + index = 2, + label = "Root_6R->C", + kinetics = ArrheniusBM(A=(3.15619e-86,'m^3/(mol*s)'), n=26.7192, w0=(894167,'J/mol'), E0=(46852.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-12.303881331467172, var=283.4495433123181, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_6R->C',), comment="""BM rule fitted to 3 training reactions at node Root_6R->C + Total Standard Deviation in ln(k): 64.66591392991442"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_6R->C +Total Standard Deviation in ln(k): 64.66591392991442""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_6R->C +Total Standard Deviation in ln(k): 64.66591392991442 +""", +) + +entry( + index = 3, + label = "Root_N-6R->C", + kinetics = ArrheniusBM(A=(6.38629e-10,'m^3/(mol*s)'), n=5.01232, w0=(839700,'J/mol'), E0=(42358.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.3486251103732024, var=32.50973963455866, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-6R->C',), comment="""BM rule fitted to 7 training reactions at node Root_N-6R->C + Total Standard Deviation in ln(k): 12.306403195217383"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-6R->C +Total Standard Deviation in ln(k): 12.306403195217383""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_N-6R->C +Total Standard Deviation in ln(k): 12.306403195217383 +""", +) + +entry( + index = 4, + label = "Root_6R->C_1R!H->O", + kinetics = ArrheniusBM(A=(1.39799e-07,'m^3/(mol*s)'), n=3.57559, w0=(927000,'J/mol'), E0=(311318,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0012723034945842692, var=7.730853098691835, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_6R->C_1R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_6R->C_1R!H->O + Total Standard Deviation in ln(k): 5.577244686167825"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_6R->C_1R!H->O +Total Standard Deviation in ln(k): 5.577244686167825""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_6R->C_1R!H->O +Total Standard Deviation in ln(k): 5.577244686167825 +""", +) + +entry( + index = 5, + label = "Root_6R->C_N-1R!H->O", + kinetics = ArrheniusBM(A=(1.4888e-10,'m^3/(mol*s)'), n=4.19462, w0=(828500,'J/mol'), E0=(180895,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_6R->C_N-1R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_6R->C_N-1R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_6R->C_N-1R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_6R->C_N-1R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 6, + label = "Root_N-6R->C_5R!H->O", + kinetics = ArrheniusBM(A=(17.4272,'m^3/(mol*s)'), n=2.05933, w0=(912800,'J/mol'), E0=(71801.6,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-6R->C_5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-6R->C_5R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-6R->C_5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-6R->C_5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 7, + label = "Root_N-6R->C_N-5R!H->O", + kinetics = ArrheniusBM(A=(6.07408e-14,'m^3/(mol*s)'), n=6.16784, w0=(827517,'J/mol'), E0=(38591.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.24958505178039272, var=23.176332624765248, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-6R->C_N-5R!H->O',), comment="""BM rule fitted to 6 training reactions at node Root_N-6R->C_N-5R!H->O + Total Standard Deviation in ln(k): 10.278254374583724"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-6R->C_N-5R!H->O +Total Standard Deviation in ln(k): 10.278254374583724""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-6R->C_N-5R!H->O +Total Standard Deviation in ln(k): 10.278254374583724 +""", +) + +entry( + index = 8, + label = "Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_8R!H->C", + kinetics = ArrheniusBM(A=(2.0523e-05,'m^3/(mol*s)'), n=2.58803, w0=(927000,'J/mol'), E0=(303780,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 9, + label = "Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_N-8R!H->C", + kinetics = ArrheniusBM(A=(7.34475e-07,'m^3/(mol*s)'), n=3.69312, w0=(927000,'J/mol'), E0=(324410,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_N-8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 10, + label = "Root_N-6R->C_N-5R!H->O_3R!H->N", + kinetics = ArrheniusBM(A=(2454.37,'m^3/(mol*s)'), n=0.869935, w0=(741700,'J/mol'), E0=(36959.9,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-6R->C_N-5R!H->O_3R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_3R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_3R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_3R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 11, + label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N", + kinetics = ArrheniusBM(A=(6.20657e-22,'m^3/(mol*s)'), n=8.62015, w0=(844680,'J/mol'), E0=(31266.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.1927918407978226, var=30.008917614176156, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-6R->C_N-5R!H->O_N-3R!H->N',), comment="""BM rule fitted to 5 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N + Total Standard Deviation in ln(k): 16.491545334831162"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N +Total Standard Deviation in ln(k): 16.491545334831162""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N +Total Standard Deviation in ln(k): 16.491545334831162 +""", +) + +entry( + index = 12, + label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(0.46421,'m^3/(mol*s)'), n=2.48921, w0=(862800,'J/mol'), E0=(160707,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.9740844970383028, var=15.80467678293062, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R + Total Standard Deviation in ln(k): 10.417292081901635"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R +Total Standard Deviation in ln(k): 10.417292081901635""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R +Total Standard Deviation in ln(k): 10.417292081901635 +""", +) + +entry( + index = 13, + label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_1R!H->O", + kinetics = ArrheniusBM(A=(0.419384,'m^3/(mol*s)'), n=2.21898, w0=(918800,'J/mol'), E0=(91880,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-6R->C_N-5R!H->O_N-3R!H->N_1R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_1R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_1R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_1R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 14, + label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_N-1R!H->O", + kinetics = ArrheniusBM(A=(0.162517,'m^3/(mol*s)'), n=2.55635, w0=(716200,'J/mol'), E0=(71168.6,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-6R->C_N-5R!H->O_N-3R!H->N_N-1R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_N-1R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_N-1R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_N-1R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 15, + label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O", + kinetics = ArrheniusBM(A=(4.85951e-13,'m^3/(mol*s)'), n=6.00401, w0=(918800,'J/mol'), E0=(91880,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.3077867121327724, var=8.321711718087771, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O + Total Standard Deviation in ln(k): 14.094156787848377"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O +Total Standard Deviation in ln(k): 14.094156787848377""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O +Total Standard Deviation in ln(k): 14.094156787848377 +""", +) + +entry( + index = 16, + label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_N-1R!H->O", + kinetics = ArrheniusBM(A=(0.15629,'m^3/(mol*s)'), n=2.72776, w0=(750800,'J/mol'), E0=(166566,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_N-1R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_N-1R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_N-1R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_N-1R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 17, + label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C", + kinetics = ArrheniusBM(A=(95.603,'m^3/(mol*s)'), n=1.70021, w0=(918800,'J/mol'), E0=(91880,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 18, + label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C", + kinetics = ArrheniusBM(A=(2.23949,'m^3/(mol*s)'), n=2.34337, w0=(918800,'J/mol'), E0=(91880,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/R_Addition_MultipleBond_Disprop/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond_Disprop/training/reactions.py index df66c56ca1..ae049eeed1 100644 --- a/input/kinetics/families/R_Addition_MultipleBond_Disprop/training/reactions.py +++ b/input/kinetics/families/R_Addition_MultipleBond_Disprop/training/reactions.py @@ -2,13 +2,13 @@ # encoding: utf-8 name = "R_Addition_MultipleBond_Disprop/training" -shortDesc = u"Reaction kinetics used to generate rate rules" -longDesc = u""" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ Put kinetic parameters for specific reactions in this file to use as a training set for generating rate rules to populate this kinetics family. """ entry( - index = 1, + index = 0, label = "C3H4LiO3 + Li <=> CLi2O3 + C2H4", degeneracy = 1.0, kinetics = Arrhenius(A=(2.23949e+06,'cm^3/(mol*s)'), n=2.34337, Ea=(16.2698,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-1.3791416734787092,B=0.9825775784337702,E=1.344561385839825,L=1.6867692078977448,A=2.9918711355986547,comment='')), @@ -54,7 +54,7 @@ ) entry( - index = 2, + index = 1, label = "C4H6N + Li <=> C2H2LiN + C2H4", degeneracy = 1.0, kinetics = Arrhenius(A=(162517,'cm^3/(mol*s)'), n=2.55635, Ea=(59.4607,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), @@ -91,7 +91,7 @@ ) entry( - index = 3, + index = 2, label = "C3H5O2 + Li <=> CHLiO2 + C2H4", degeneracy = 1.0, kinetics = Arrhenius(A=(419384,'cm^3/(mol*s)'), n=2.21898, Ea=(48.2832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.0247091484586592,B=2.5777645372278832,E=0.3431344611927818,L=9.346538089381045,A=0.8860009592023523,comment='')), @@ -135,7 +135,7 @@ ) entry( - index = 4, + index = 3, label = "C3H5O2-2 + Li <=> C2H3LiO + CH2O", degeneracy = 1.0, kinetics = Arrhenius(A=(1.74272e+07,'cm^3/(mol*s)'), n=2.05933, Ea=(-27.3358,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.2490249849978214,B=2.6960753668589854,E=2.1706425235190108,L=14.985510873166351,A=0.7334126588566799,comment='')), @@ -179,7 +179,7 @@ ) entry( - index = 5, + index = 4, label = "C3H7N2 + Li <=> C2H4LiN + CH3N", degeneracy = 1.0, kinetics = Arrhenius(A=(2.45437e+09,'cm^3/(mol*s)'), n=0.869935, Ea=(-36.817,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), @@ -220,7 +220,7 @@ ) entry( - index = 6, + index = 5, label = "C4H9O2S + Li <=> C2H5LiO2S + C2H4", degeneracy = 2.0, kinetics = Arrhenius(A=(312580,'cm^3/(mol*s)'), n=2.72776, Ea=(68.0852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), @@ -265,7 +265,7 @@ ) entry( - index = 7, + index = 6, label = "C4H7O + C2H5 <=> C4H8O + C2H4", degeneracy = 1.0, kinetics = Arrhenius(A=(0.00014888,'cm^3/(mol*s)'), n=4.19462, Ea=(96.1568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.249762479827305,B=0.15073926135565738,E=0.365495135486543,L=3.0529218751533116,A=-0.05234289083492228,comment='')), @@ -320,7 +320,7 @@ ) entry( - index = 8, + index = 7, label = "C5H9O3 + Li <=> C3H5LiO3 + C2H4", degeneracy = 1.0, kinetics = Arrhenius(A=(9.5603e+07,'cm^3/(mol*s)'), n=1.70021, Ea=(38.7352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.1943783976602214,B=0.894154843812189,E=5.394280864555017,L=8.956244842828797,A=0.23494209646668668,comment='')), @@ -374,7 +374,7 @@ ) entry( - index = 9, + index = 8, label = "C5H9O3 + C2H5 <=> C5H10O3 + C2H4", degeneracy = 1.0, kinetics = Arrhenius(A=(20.523,'cm^3/(mol*s)'), n=2.58803, Ea=(182.358,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.7109399685673664,B=0.5561097043959204,E=0.394916410780481,L=4.3126161018203115,A=-0.0721543234535927,comment='')), @@ -436,7 +436,7 @@ ) entry( - index = 10, + index = 9, label = "C3H4LiO3 + C2H5 <=> C3H5LiO3-2 + C2H4", degeneracy = 1.0, kinetics = Arrhenius(A=(0.734475,'cm^3/(mol*s)'), n=3.69312, Ea=(202.73,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.4561557547476465,B=2.2803199654633044,E=1.3183361925504222,L=11.121493210990602,A=0.5459030628779227,comment='')), diff --git a/input/kinetics/families/Retroene/groups.py b/input/kinetics/families/Retroene/groups.py index 53a6529df9..ae5f406d42 100644 --- a/input/kinetics/families/Retroene/groups.py +++ b/input/kinetics/families/Retroene/groups.py @@ -32,11 +32,11 @@ label = "Root", group = """ -1 *3 R!H u0 {2,S} {3,[S,D]} -2 *4 R!H u0 {1,S} {4,[S,D]} -3 *2 R!H u0 {1,[S,D]} {5,[D,T,B]} -4 *5 R!H u0 {2,[S,D]} {6,S} -5 *1 R!H u0 {3,[D,T,B]} +1 *3 R!H u0 {2,S} {3,[S,D]} +2 *4 R!H u0 {1,S} {4,[S,D]} +3 *2 R!H u0 {1,[S,D]} {5,[D,T,B]} +4 *5 R!H u0 {2,[S,D]} {6,S} +5 *1 R!H u0 {3,[D,T,B]} 6 *6 [H,Li] u0 {4,S} """, kinetics = None, @@ -44,10 +44,10 @@ entry( index = 1, - label = "Root_1R!H->C", + label = "Root_4R!H->C", group = """ -1 *3 C u0 {2,S} {3,[S,D]} +1 *3 R!H u0 {2,S} {3,[S,D]} 2 *4 R!H u0 {1,S} {4,[S,D]} 3 *2 C u0 {1,[S,D]} {5,[D,T,B]} 4 *5 C u0 {2,[S,D]} {6,S} @@ -59,10 +59,10 @@ entry( index = 2, - label = "Root_1R!H->C_2R!H->C", + label = "Root_4R!H->C_1R!H->O", group = """ -1 *3 C u0 {2,S} {3,[S,D]} +1 *3 O u0 {2,S} {3,[S,D]} 2 *4 C u0 {1,S} {4,[S,D]} 3 *2 C u0 {1,[S,D]} {5,[D,T,B]} 4 *5 C u0 {2,[S,D]} {6,S} @@ -74,449 +74,464 @@ entry( index = 3, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} -2 *4 C u0 {1,S} {4,[S,D]} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} 3 *2 C u0 {1,[S,D]} {5,[D,T,B]} 4 *5 C u0 {2,[S,D]} {6,S} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 R!H ux {1,[S,D,T,B,Q]} +7 R!H ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 4, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,S} -2 *4 C u0 {1,S} {4,S} -3 *2 C u0 {1,[S,D]} {5,D} -4 *5 C u0 {2,S} {6,S} -5 *1 O u0 {3,D} -6 *6 H u0 {4,S} -7 N u0 {1,S} +1 *3 O u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +3 *2 C u0 {1,S} {5,[D,T,B]} +4 *5 C u0 {2,S} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 R!H ux {2,[S,D,T,B,Q]} +8 R!H ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 5, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-4C-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,S} -2 *4 C u0 {1,S} {4,S} -3 *2 C u0 {1,[S,D]} {5,D} -4 *5 C u0 {2,S} {6,S} {8,S} -5 *1 O u0 {3,D} -6 *6 H u0 {4,S} -7 N u0 {1,S} -8 R!H u0 {4,S} +1 *3 O u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +3 *2 C u0 {1,S} {5,[D,T,B]} +4 *5 C u0 r0 {2,S} {6,S} {9,[S,D,T,B,Q]} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 r0 {4,S} +7 R!H ux {2,[S,D,T,B,Q]} +8 R!H ux {2,[S,D,T,B,Q]} +9 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 6, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,S} -2 *4 C u0 {1,S} {4,S} -3 *2 C u0 r0 {1,[S,D]} {5,D} -4 *5 C u0 {2,S} {6,S} {8,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 {4,S} -7 N u0 r0 {1,S} -8 C u0 r0 {4,S} +1 *3 O u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +3 *2 C u0 {1,S} {5,D} {9,S} +4 *5 C u0 {2,S} {6,S} +5 *1 O u0 {3,D} +6 *6 H u0 {4,S} +7 R!H ux {2,[S,D,T,B,Q]} +8 R!H ux {2,[S,D,T,B,Q]} +9 C u0 {3,S} """, kinetics = None, ) entry( index = 7, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,S} -2 *4 C u0 {1,S} {4,S} -3 *2 C u0 r0 {1,[S,D]} {5,D} -4 *5 C u0 {2,S} {6,S} {8,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 {4,S} -7 N u0 r0 {1,S} -8 [Si,S,N,P,F,I,Br,Cl,O] u0 r0 {4,S} +1 *3 O u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +3 *2 C u0 r0 {1,S} {5,D} {9,S} +4 *5 C u0 r0 {2,S} {6,S} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 R!H ux {2,[S,D,T,B,Q]} +8 R!H ux {2,[S,D,T,B,Q]} +9 C u0 r0 {3,S} {10,[S,D,T,B,Q]} +10 R!H ux {9,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 8, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_7R!H->O", group = """ -1 *3 C u0 {2,S} {3,S} {7,S} -2 *4 C u0 {1,S} {4,S} {8,S} -3 *2 C u0 {1,S} {5,D} -4 *5 C u0 {2,S} {6,S} -5 *1 O u0 {3,D} -6 *6 H u0 {4,S} -7 N u0 {1,S} -8 R!H u0 {2,S} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 O ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 9, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O", group = """ -1 *3 C u0 r0 {2,S} {3,S} {7,S} -2 *4 C u0 r0 {1,S} {4,S} {8,S} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 C u0 r0 {2,S} {6,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 N u0 r0 {1,S} -8 C u0 r0 {2,S} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 C ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 10, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R", group = """ -1 *3 C u0 r0 {2,S} {3,S} {7,S} -2 *4 C u0 r0 {1,S} {4,S} {8,S} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 C u0 r0 {2,S} {6,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 N u0 r0 {1,S} -8 [Si,S,N,P,F,I,Br,Cl,O] u0 r0 {2,S} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 C ux {2,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 C ux {7,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 11, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 [Si,S,P,C,F,I,Br,Cl,O] ux {1,[S,D,T,B,Q]} +1 *3 O u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} {7,S} +3 *2 C u0 {1,S} {5,D} +4 *5 C u0 {2,S} {6,S} {9,S} +5 *1 O u0 {3,D} +6 *6 H u0 {4,S} +7 C u0 {2,S} {8,[S,D,T,B,Q]} +8 C ux {7,[S,D,T,B,Q]} +9 C u0 {4,S} """, kinetics = None, ) entry( index = 12, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_7C-inRing", group = """ -1 *3 C u0 {2,S} {3,S} {7,[S,D,T,B,Q]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,S} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 [Si,S,P,C,F,I,Br,Cl,O] ux {1,[S,D,T,B,Q]} -8 R!H ux {4,[S,D,T,B,Q]} +1 *3 O u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} {7,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} {9,S} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 C u0 r1 {2,S} {8,[S,D,T,B,Q]} +8 C ux {7,[S,D,T,B,Q]} +9 C u0 {4,S} """, kinetics = None, ) entry( index = 13, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_N-7C-inRing", group = """ -1 *3 C u0 {2,S} {3,S} {7,[S,D,T,B,Q]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,S} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 C ux {1,[S,D,T,B,Q]} -8 R!H ux {4,[S,D,T,B,Q]} +1 *3 O u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} {7,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} {9,S} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 C u0 r0 {2,S} {8,[S,D,T,B,Q]} +8 C ux {7,[S,D,T,B,Q]} +9 C u0 {4,S} """, kinetics = None, ) entry( index = 14, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_8R!H->N", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R", group = """ -1 *3 C u0 r0 {2,S} {3,S} {7,[S,D,T,B,Q]} -2 *4 C u0 r0 {1,S} {4,[S,D]} -3 *2 C u0 {1,S} {5,[D,T,B]} -4 *5 C u0 r0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 r0 {4,S} -7 C ux {1,[S,D,T,B,Q]} -8 N ux {4,[S,D,T,B,Q]} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 C ux {2,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 C ux {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +9 R!H ux {8,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 15, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_N-8R!H->N", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R", group = """ -1 *3 C u0 r0 {2,S} {3,S} {7,[S,D,T,B,Q]} -2 *4 C u0 r0 {1,S} {4,[S,D]} -3 *2 C u0 {1,S} {5,[D,T,B]} -4 *5 C u0 r0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 r0 {4,S} -7 C ux {1,[S,D,T,B,Q]} -8 C ux {4,[S,D,T,B,Q]} +1 *3 O u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} {7,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 C u0 {2,S} {8,[S,D,T,B,Q]} +8 C u0 {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} {10,[S,D,T,B,Q]} +9 R!H ux {8,[S,D,T,B,Q]} +10 R!H ux {8,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 16, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H", group = """ -1 *3 C u0 {2,S} {3,S} {7,[S,D,T,B,Q]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,S} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 O ux {1,[S,D,T,B,Q]} -8 R!H ux {4,[S,D,T,B,Q]} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 C ux {2,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 C ux {7,[S,D,T,B,Q]} {9,D} +9 C ux {8,D} """, kinetics = None, ) entry( index = 17, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_8R!H->N", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H", group = """ -1 *3 C u0 r0 {2,S} {3,S} {7,[S,D,T,B,Q]} -2 *4 C u0 r0 {1,S} {4,[S,D]} -3 *2 C u0 {1,S} {5,[D,T,B]} -4 *5 C u0 r0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 r0 {4,S} -7 O ux {1,[S,D,T,B,Q]} -8 N ux {4,[S,D,T,B,Q]} +1 *3 O u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} {7,S} +3 *2 C u0 {1,S} {5,D} +4 *5 C u0 {2,S} {6,S} +5 *1 O u0 {3,D} +6 *6 H u0 {4,S} +7 C u0 {2,S} {8,[S,D,T,B,Q]} +8 C u0 {7,[S,D,T,B,Q]} {9,[S,B]} +9 C u0 {8,[S,B]} """, kinetics = None, ) entry( index = 18, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_N-8R!H->N", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing", group = """ -1 *3 C u0 r0 {2,S} {3,S} {7,[S,D,T,B,Q]} -2 *4 C u0 r0 {1,S} {4,[S,D]} -3 *2 C u0 {1,S} {5,[D,T,B]} -4 *5 C u0 r0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} +1 *3 O u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} {7,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} +5 *1 O u0 r0 {3,D} 6 *6 H u0 r0 {4,S} -7 O ux {1,[S,D,T,B,Q]} -8 C ux {4,[S,D,T,B,Q]} +7 C u0 r1 {2,S} {8,[S,D,T,B,Q]} +8 C u0 {7,[S,D,T,B,Q]} {9,[S,B]} +9 C u0 {8,[S,B]} """, kinetics = None, ) entry( index = 19, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} -2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 [Si,S,P,C,F,I,Br,Cl,O] ux {1,[S,D,T,B,Q]} -8 R!H ux {2,[S,D,T,B,Q]} +1 *3 O u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} {7,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 C u0 r0 {2,S} {8,[S,D,T,B,Q]} +8 C u0 {7,[S,D,T,B,Q]} {9,[S,B]} +9 C u0 {8,[S,B]} """, kinetics = None, ) entry( index = 20, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} -2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 [Si,S,P,C,F,I,Br,Cl,O] ux {1,[S,D,T,B,Q]} -8 C ux {2,[S,D,T,B,Q]} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 C ux {2,[S,D,T,B,Q]} +8 C ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 21, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->C", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} -2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} 3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} +4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 C ux {1,[S,D,T,B,Q]} -8 C ux {2,[S,D,T,B,Q]} +7 C ux {2,[S,D,T,B,Q]} +8 C ux {4,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +9 C u0 {8,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 22, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->C", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_Sp-9R!H-8R!H", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} -2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} 3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} +4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 O ux {1,[S,D,T,B,Q]} -8 C ux {2,[S,D,T,B,Q]} +7 C ux r0 {2,[S,D,T,B,Q]} +8 C ux {4,[S,D,T,B,Q]} {9,S} +9 C u0 r0 {8,S} """, kinetics = None, ) entry( index = 23, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_N-Sp-9R!H-8R!H", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} -2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 [Si,S,P,C,F,I,Br,Cl,O] ux {1,[S,D,T,B,Q]} -8 O ux {2,[S,D,T,B,Q]} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 C ux r0 {2,[S,D,T,B,Q]} +8 C ux {4,[S,D,T,B,Q]} {9,[B,D,T,Q]} +9 C u0 r0 {8,[B,D,T,Q]} """, kinetics = None, ) entry( index = 24, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->C", + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-3R!H-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} -2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 C ux {1,[S,D,T,B,Q]} -8 O ux {2,[S,D,T,B,Q]} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} {8,[S,D,T,B,Q]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 C ux r0 {2,[S,D,T,B,Q]} +8 R!H ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 25, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->C", + label = "Root_4R!H->C_1R!H->O_3R!H-inRing", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} -2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} +1 *3 O u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} +3 *2 C u0 r1 {1,S} {5,B} +4 *5 C u0 {2,S} {6,S} +5 *1 C u0 {3,B} 6 *6 H u0 {4,S} -7 O ux {1,[S,D,T,B,Q]} -8 O ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 26, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->C", + label = "Root_4R!H->C_1R!H->O_3R!H-inRing_Ext-4C-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 C ux {1,[S,D,T,B,Q]} +1 *3 O u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} +3 *2 C u0 r1 {1,S} {5,B} +4 *5 C u0 r0 {2,S} {6,S} {7,[S,D,T,B,Q]} +5 *1 C u0 r1 {3,B} +6 *6 H u0 r0 {4,S} +7 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 27, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->C", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing", group = """ -1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 O ux {1,[S,D,T,B,Q]} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 R!H u0 {3,[D,T,B]} +6 *6 H u0 {4,S} """, kinetics = None, ) entry( index = 28, - label = "Root_1R!H->C_2R!H->C_5R!H->C", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 C u0 {3,[D,T,B]} -6 *6 H u0 {4,S} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 29, - label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C", group = """ -1 *3 C u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} -3 *2 C u0 {1,S} {5,D} -4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} -5 *1 C u0 {3,D} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} +5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} 7 C ux {4,[S,D,T,B,Q]} """, @@ -525,246 +540,251 @@ entry( index = 30, - label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_7C-inRing", group = """ -1 *3 C u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} -3 *2 C u0 {1,S} {5,D} -4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} -5 *1 C u0 {3,D} -6 *6 H u0 {4,S} -7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -8 R!H u0 {7,[S,D,T,B,Q]} +1 *3 O u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} {7,[S,D,T,B,Q]} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 C ux r1 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 31, - label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing", group = """ -1 *3 C u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} -3 *2 C u0 {1,S} {5,D} -4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} -5 *1 C u0 {3,D} -6 *6 H u0 {4,S} -7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -8 R!H u0 {7,[S,D,T,B,Q]} {9,S} -9 R!H ux {8,S} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 C ux r0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 32, - label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R", group = """ -1 *3 C u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} -3 *2 C u0 {1,S} {5,D} -4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} -5 *1 C u0 {3,D} -6 *6 H u0 {4,S} -7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} {10,D} -8 O u0 {7,[S,D,T,B,Q]} {9,S} -9 C ux {8,S} -10 O u0 {7,D} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 C ux r0 {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 R!H ux {7,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 33, - label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4C-R", group = """ -1 *3 C u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 C u0 r0 {2,S} {6,S} {7,[S,D,T,B,Q]} -5 *1 C u0 r0 {3,D} {11,[S,D,T,B,Q]} -6 *6 H u0 r0 {4,S} -7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} {10,D} -8 O u0 r0 {7,[S,D,T,B,Q]} {9,S} -9 C ux {8,S} -10 O u0 r0 {7,D} -11 R!H ux {5,[S,D,T,B,Q]} +1 *3 O u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 C ux r0 {4,[S,D,T,B,Q]} {8,S} +8 C u0 r0 {7,S} +9 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 34, - label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-5C-R", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} +1 *3 O u0 {2,S} {3,[S,D]} 2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 C u0 {3,[D,T,B]} {7,[S,D,T,B,Q]} +3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} +5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 R!H ux {5,[S,D,T,B,Q]} +7 C ux r0 {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +8 R!H ux {7,[S,D,T,B,Q]} +9 R!H ux {7,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 35, - label = "Root_1R!H->C_2R!H->C_N-5R!H->C", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 C ux r0 {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 C ux {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} +9 R!H ux {8,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 36, - label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-4C-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,S} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 R!H u0 {2,S} +7 C ux r0 {4,[S,D,T,B,Q]} +8 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 37, - label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_7R!H->C", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C", group = """ -1 *3 C u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,S} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {7,S} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 C u0 r0 {2,S} +7 O u0 {4,S} """, kinetics = None, ) entry( index = 38, - label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_N-7R!H->C", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C_Ext-7BrClFILiNOPSSi-R_Ext-8R!H-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,S} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 [Si,S,N,P,F,I,Br,Cl,O] u0 r0 {2,S} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {7,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 O u0 {4,S} {8,S} +8 C u0 r0 {7,S} {9,[S,D,T,B,Q]} +9 R!H ux {8,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 39, - label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R", group = """ -1 *3 C u0 {2,S} {3,S} +1 *3 O u0 {2,S} {3,S} 2 *4 C u0 {1,S} {4,S} -3 *2 C u0 {1,S} {5,D} -4 *5 C u0 {2,S} {6,S} {7,S} +3 *2 C u0 r0 {1,S} {5,D} {7,S} +4 *5 C u0 {2,S} {6,S} 5 *1 O u0 {3,D} 6 *6 H u0 {4,S} -7 R!H u0 {4,S} +7 R!H u0 {3,S} """, kinetics = None, ) entry( index = 40, - label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_7R!H->C", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C", group = """ -1 *3 C u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 C u0 r0 {2,S} {6,S} {7,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 C u0 r0 {4,S} +1 *3 O u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} +3 *2 C u0 r0 {1,S} {5,D} {7,S} +4 *5 C u0 {2,S} {6,S} +5 *1 O u0 {3,D} +6 *6 H u0 {4,S} +7 C u0 {3,S} """, kinetics = None, ) entry( index = 41, - label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_N-7R!H->C", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R", group = """ -1 *3 C u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 C u0 r0 {2,S} {6,S} {7,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 [Si,S,N,P,F,I,Br,Cl,O] u0 r0 {4,S} +1 *3 O u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} +3 *2 C u0 r0 {1,S} {5,D} {7,S} +4 *5 C u0 {2,S} {6,S} +5 *1 O u0 {3,D} +6 *6 H u0 {4,S} +7 C u0 {3,S} {8,S} +8 C u0 {7,S} """, kinetics = None, ) entry( index = 42, - label = "Root_1R!H->C_N-2R!H->C", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R", group = """ -1 *3 C u0 {2,S} {3,[S,D]} -2 *4 [S,N,O] u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 C u0 {3,[D,T,B]} -6 *6 H u0 {4,S} +1 *3 O u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} +3 *2 C u0 r0 {1,S} {5,D} {7,S} +4 *5 C u0 r0 {2,S} {6,S} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 C u0 r0 {3,S} {8,S} +8 C u0 r0 {7,S} {9,[S,D,T,B,Q]} +9 R!H ux {8,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 43, - label = "Root_1R!H->C_N-2R!H->C_Ext-1C-R", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C", group = """ -1 *3 C u0 r0 {2,S} {3,S} {7,[S,D,T,B,Q]} -2 *4 [S,N,O] u0 r0 {1,S} {4,[S,D]} -3 *2 C u0 {1,S} {5,[D,T,B]} -4 *5 C u0 r0 {2,[S,D]} {6,S} -5 *1 C u0 {3,[D,T,B]} -6 *6 H u0 r0 {4,S} -7 R!H ux {1,[S,D,T,B,Q]} +1 *3 O u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} +3 *2 C u0 r0 {1,S} {5,D} {7,S} +4 *5 C u0 r0 {2,S} {6,S} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {3,S} """, kinetics = None, ) entry( index = 44, - label = "Root_1R!H->C_N-2R!H->C_2NOS->S", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_5R!H->O", group = """ -1 *3 C u0 {2,S} {3,[S,D]} -2 *4 S u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} 4 *5 C u0 {2,[S,D]} {6,S} -5 *1 C u0 {3,[D,T,B]} +5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} """, kinetics = None, @@ -772,855 +792,803 @@ entry( index = 45, - label = "Root_1R!H->C_N-2R!H->C_N-2NOS->S", + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_N-5R!H->O", group = """ -1 *3 C u0 {2,S} {3,S} -2 *4 [N,O] u0 {1,S} {4,S} -3 *2 C u0 {1,S} {5,D} -4 *5 C u0 {2,S} {6,S} -5 *1 C u0 {3,D} -6 *6 H u0 {4,S} -""", - kinetics = None, -) - +1 *3 O u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 C u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +""", + kinetics = None, +) + entry( index = 46, - label = "Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->N", + label = "Root_4R!H->C_N-1R!H->O", group = """ -1 *3 C u0 r0 {2,S} {3,S} -2 *4 N u0 r0 {1,S} {4,S} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 C u0 r0 {2,S} {6,S} -5 *1 C u0 r0 {3,D} -6 *6 H u0 r0 {4,S} +1 *3 C u0 {2,S} {3,[S,D]} +2 *4 R!H u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 R!H u0 {3,[D,T,B]} +6 *6 H u0 {4,S} """, kinetics = None, ) entry( index = 47, - label = "Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->N", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C", group = """ -1 *3 C u0 r0 {2,S} {3,S} -2 *4 O u0 r0 {1,S} {4,S} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 C u0 r0 {2,S} {6,S} -5 *1 C u0 r0 {3,D} -6 *6 H u0 r0 {4,S} +1 *3 C u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 R!H u0 {3,[D,T,B]} +6 *6 H u0 {4,S} """, kinetics = None, ) entry( index = 48, - label = "Root_N-1R!H->C", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R", group = """ -1 *3 [Si,S,N,P,F,I,Br,Cl,O] u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 R!H u0 {2,[S,D]} {6,S} -5 *1 R!H u0 {3,[D,T,B]} -6 *6 H u0 {4,S} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 49, - label = "Root_N-1R!H->C_Ext-2R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N", group = """ -1 *3 [Si,S,N,P,F,I,Br,Cl,O] u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 R!H u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 R!H ux {2,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,S} {7,S} +2 *4 C u0 {1,S} {4,S} +3 *2 C u0 {1,S} {5,D} +4 *5 C u0 {2,S} {6,S} +5 *1 O u0 {3,D} +6 *6 H u0 {4,S} +7 N u0 {1,S} """, kinetics = None, ) entry( index = 50, - label = "Root_N-1R!H->C_Ext-2R!H-R_1BrClFINOPSSi->N", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R", group = """ -1 *3 N u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} {7,[S,D,T,B,Q]} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 R!H u0 r0 {2,S} {6,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 R!H u0 {2,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,S} {7,S} +2 *4 C u0 {1,S} {4,S} +3 *2 C u0 {1,S} {5,D} +4 *5 C u0 {2,S} {6,S} {8,S} +5 *1 O u0 {3,D} +6 *6 H u0 {4,S} +7 N u0 {1,S} +8 R!H u0 {4,S} """, kinetics = None, ) entry( index = 51, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_8R!H->C", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 R!H ux {2,[S,D,T,B,Q]} +1 *3 C u0 r0 {2,S} {3,S} {7,S} +2 *4 C u0 r0 {1,S} {4,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} {8,S} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 N u0 r0 {1,S} +8 C u0 r0 {4,S} """, kinetics = None, ) entry( index = 52, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_N-8R!H->C", group = """ -1 *3 O u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -3 *2 C u0 {1,S} {5,D} -4 *5 C u0 {2,S} {6,S} -5 *1 O u0 {3,D} -6 *6 H u0 {4,S} -7 R!H ux {2,[S,D,T,B,Q]} -8 R!H ux {2,[S,D,T,B,Q]} +1 *3 C u0 r0 {2,S} {3,S} {7,S} +2 *4 C u0 r0 {1,S} {4,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} {8,S} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 N u0 r0 {1,S} +8 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {4,S} """, kinetics = None, ) entry( index = 53, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-4R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R", group = """ -1 *3 O u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 C u0 r0 {2,S} {6,S} {9,[S,D,T,B,Q]} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 R!H ux {2,[S,D,T,B,Q]} -8 R!H ux {2,[S,D,T,B,Q]} -9 R!H ux {4,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,S} {7,S} +2 *4 C u0 {1,S} {4,S} {8,S} +3 *2 C u0 {1,S} {5,D} +4 *5 C u0 {2,S} {6,S} +5 *1 O u0 {3,D} +6 *6 H u0 {4,S} +7 N u0 {1,S} +8 R!H u0 {2,S} """, kinetics = None, ) entry( index = 54, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C", group = """ -1 *3 O u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -3 *2 C u0 {1,S} {5,D} {9,S} -4 *5 C u0 {2,S} {6,S} -5 *1 O u0 {3,D} -6 *6 H u0 {4,S} -7 R!H ux {2,[S,D,T,B,Q]} -8 R!H ux {2,[S,D,T,B,Q]} -9 C u0 {3,S} +1 *3 C u0 r0 {2,S} {3,S} {7,S} +2 *4 C u0 r0 {1,S} {4,S} {8,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 N u0 r0 {1,S} +8 C u0 r0 {2,S} """, kinetics = None, ) entry( index = 55, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C", group = """ -1 *3 O u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -3 *2 C u0 r0 {1,S} {5,D} {9,S} -4 *5 C u0 r0 {2,S} {6,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 R!H ux {2,[S,D,T,B,Q]} -8 R!H ux {2,[S,D,T,B,Q]} -9 C u0 r0 {3,S} {10,[S,D,T,B,Q]} -10 R!H ux {9,[S,D,T,B,Q]} +1 *3 C u0 r0 {2,S} {3,S} {7,S} +2 *4 C u0 r0 {1,S} {4,S} {8,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 N u0 r0 {1,S} +8 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {2,S} """, kinetics = None, ) entry( index = 56, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 C ux {2,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 [I,P,Br,Cl,C,Si,S,F,Li,O] ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 57, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 C ux {2,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -8 C ux {7,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 [I,P,Br,Cl,C,Si,S,F,Li,O] ux {1,[S,D,T,B,Q]} +8 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 58, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O", group = """ -1 *3 O u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} {7,S} -3 *2 C u0 {1,S} {5,D} -4 *5 C u0 {2,S} {6,S} {9,S} -5 *1 O u0 {3,D} -6 *6 H u0 {4,S} -7 C u0 {2,S} {8,[S,D,T,B,Q]} -8 C ux {7,[S,D,T,B,Q]} -9 C u0 {4,S} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 O ux {1,[S,D,T,B,Q]} +8 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 59, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_7C-inRing", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_8R!H->N", group = """ -1 *3 O u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} {7,S} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 C u0 r0 {2,S} {6,S} {9,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 C u0 r1 {2,S} {8,[S,D,T,B,Q]} -8 C ux {7,[S,D,T,B,Q]} -9 C u0 {4,S} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 O ux {1,[S,D,T,B,Q]} +8 N ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 60, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_N-7C-inRing", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_N-8R!H->N", group = """ -1 *3 O u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} {7,S} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 C u0 r0 {2,S} {6,S} {9,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 C u0 r0 {2,S} {8,[S,D,T,B,Q]} -8 C ux {7,[S,D,T,B,Q]} -9 C u0 {4,S} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 O ux {1,[S,D,T,B,Q]} +8 C ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 61, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} 3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} +4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 C ux {2,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -8 C ux {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} -9 R!H ux {8,[S,D,T,B,Q]} +7 C ux {1,[S,D,T,B,Q]} +8 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 62, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_8R!H->N", group = """ -1 *3 O u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} {7,S} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 C u0 r0 {2,S} {6,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 C u0 {2,S} {8,[S,D,T,B,Q]} -8 C u0 {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} {10,[S,D,T,B,Q]} -9 R!H ux {8,[S,D,T,B,Q]} -10 R!H ux {8,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 C ux {1,[S,D,T,B,Q]} +8 N ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 63, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_N-8R!H->N", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} 3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} +4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 C ux {2,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -8 C ux {7,[S,D,T,B,Q]} {9,D} -9 C ux {8,D} +7 C ux {1,[S,D,T,B,Q]} +8 C ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 64, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R", group = """ -1 *3 O u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} {7,S} -3 *2 C u0 {1,S} {5,D} -4 *5 C u0 {2,S} {6,S} -5 *1 O u0 {3,D} -6 *6 H u0 {4,S} -7 C u0 {2,S} {8,[S,D,T,B,Q]} -8 C u0 {7,[S,D,T,B,Q]} {9,[S,B]} -9 C u0 {8,[S,B]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 [I,P,Br,Cl,C,Si,S,F,Li,O] ux {1,[S,D,T,B,Q]} +8 R!H ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 65, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C", group = """ -1 *3 O u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} {7,S} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 C u0 r0 {2,S} {6,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 C u0 r1 {2,S} {8,[S,D,T,B,Q]} -8 C u0 {7,[S,D,T,B,Q]} {9,[S,B]} -9 C u0 {8,[S,B]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 [I,P,Br,Cl,C,Si,S,F,Li,O] ux {1,[S,D,T,B,Q]} +8 C ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 66, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFILiOPSSi->O", group = """ -1 *3 O u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} {7,S} -3 *2 C u0 r0 {1,S} {5,D} -4 *5 C u0 r0 {2,S} {6,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 C u0 r0 {2,S} {8,[S,D,T,B,Q]} -8 C u0 {7,[S,D,T,B,Q]} {9,[S,B]} -9 C u0 {8,[S,B]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 O ux {1,[S,D,T,B,Q]} +8 C ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 67, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFILiOPSSi->O", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]} 3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} +4 *5 C u0 {2,[S,D]} {6,S} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 C ux {2,[S,D,T,B,Q]} -8 C ux {4,[S,D,T,B,Q]} +7 C ux {1,[S,D,T,B,Q]} +8 C ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 68, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 C ux {2,[S,D,T,B,Q]} -8 C ux {4,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} -9 C u0 {8,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 [I,P,Br,Cl,C,Si,S,F,Li,O] ux {1,[S,D,T,B,Q]} +8 O ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 69, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFILiOPSSi->O", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]} 3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} +4 *5 C u0 {2,[S,D]} {6,S} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 C ux r0 {2,[S,D,T,B,Q]} -8 C ux {4,[S,D,T,B,Q]} {9,S} -9 C u0 r0 {8,S} +7 O ux {1,[S,D,T,B,Q]} +8 O ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 70, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFILiOPSSi->O", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]} 3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]} +4 *5 C u0 {2,[S,D]} {6,S} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 C ux r0 {2,[S,D,T,B,Q]} -8 C ux {4,[S,D,T,B,Q]} {9,[B,D,T,Q]} -9 C u0 r0 {8,[B,D,T,Q]} +7 C ux {1,[S,D,T,B,Q]} +8 O ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 71, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-3R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFILiOPSSi->O", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} {8,[S,D,T,B,Q]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 C ux r0 {2,[S,D,T,B,Q]} -8 R!H ux {3,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 O ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 72, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_N-7R!H->C", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFILiOPSSi->O", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 C u0 {1,S} {4,[S,D]} 3 *2 C u0 {1,[S,D]} {5,[D,T,B]} 4 *5 C u0 {2,[S,D]} {6,S} 5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 O ux {2,[S,D,T,B,Q]} +7 C ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 73, - label = "Root_N-1R!H->C_1BrClFINOPSSi->N", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O", group = """ -1 *3 N u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 {1,[S,D]} {5,[D,T,B]} -4 *5 R!H u0 {2,[S,D]} {6,S} -5 *1 R!H u0 {3,[D,T,B]} -6 *6 H u0 {4,S} +1 *3 C u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} """, kinetics = None, ) entry( index = 74, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} +1 *3 C u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,S} 3 *2 C u0 {1,[S,D]} {5,[D,T,B]} 4 *5 C u0 {2,[S,D]} {6,S} -5 *1 R!H u0 {3,[D,T,B]} +5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} +7 R!H u0 {2,S} """, kinetics = None, ) entry( index = 75, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 r1 {1,[S,D]} {5,B} +1 *3 C u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,S} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} 4 *5 C u0 {2,[S,D]} {6,S} -5 *1 C u0 {3,B} +5 *1 O u0 {3,[D,T,B]} 6 *6 H u0 {4,S} +7 C u0 r0 {2,S} """, kinetics = None, ) entry( index = 76, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing_Ext-4R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 r1 {1,[S,D]} {5,B} -4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} -5 *1 C u0 r1 {3,B} -6 *6 H u0 {4,S} -7 R!H ux {4,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} {7,S} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 O u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {2,S} """, kinetics = None, ) entry( index = 77, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 R!H u0 {3,[D,T,B]} +1 *3 C u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} +3 *2 C u0 {1,S} {5,D} +4 *5 C u0 {2,S} {6,S} {7,S} +5 *1 O u0 {3,D} 6 *6 H u0 {4,S} +7 R!H u0 {4,S} """, kinetics = None, ) entry( index = 78, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_7R!H->C", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 R!H ux {4,[S,D,T,B,Q]} +1 *3 C u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} {7,S} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 C u0 r0 {4,S} """, kinetics = None, ) entry( index = 79, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_N-7R!H->C", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 C ux {4,[S,D,T,B,Q]} +1 *3 C u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} {7,S} +5 *1 O u0 r0 {3,D} +6 *6 H u0 r0 {4,S} +7 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {4,S} """, kinetics = None, ) entry( index = 80, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O", group = """ -1 *3 O u0 {2,S} {3,[S,D]} +1 *3 C u0 {2,S} {3,[S,D]} 2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 r0 {1,[S,D]} {5,D} -4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} -5 *1 O u0 r0 {3,D} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 C u0 {3,[D,T,B]} 6 *6 H u0 {4,S} -7 C ux r1 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 81, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} +1 *3 C u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} +3 *2 C u0 {1,S} {5,D} +4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} +5 *1 C u0 {3,D} 6 *6 H u0 {4,S} -7 C ux r0 {4,[S,D,T,B,Q]} +7 C ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 82, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} +1 *3 C u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} +3 *2 C u0 {1,S} {5,D} +4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} +5 *1 C u0 {3,D} 6 *6 H u0 {4,S} -7 C ux r0 {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -8 R!H ux {7,[S,D,T,B,Q]} +7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 R!H u0 {7,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 83, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 r0 {1,[S,D]} {5,D} -4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} -5 *1 O u0 r0 {3,D} +1 *3 C u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} +3 *2 C u0 {1,S} {5,D} +4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} +5 *1 C u0 {3,D} 6 *6 H u0 {4,S} -7 C ux r0 {4,[S,D,T,B,Q]} {8,S} -8 C u0 r0 {7,S} -9 R!H ux {4,[S,D,T,B,Q]} +7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} +8 R!H u0 {7,[S,D,T,B,Q]} {9,S} +9 R!H ux {8,S} """, kinetics = None, ) entry( index = 84, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 C ux r0 {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} -8 R!H ux {7,[S,D,T,B,Q]} -9 R!H ux {7,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} +3 *2 C u0 {1,S} {5,D} +4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]} +5 *1 C u0 {3,D} +6 *6 H u0 {4,S} +7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} {10,D} +8 O u0 {7,[S,D,T,B,Q]} {9,S} +9 C ux {8,S} +10 O u0 {7,D} """, kinetics = None, ) entry( index = 85, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 C ux r0 {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -8 C ux {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} -9 R!H ux {8,[S,D,T,B,Q]} +1 *3 C u0 r0 {2,S} {3,S} +2 *4 C u0 r0 {1,S} {4,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} {7,[S,D,T,B,Q]} +5 *1 C u0 r0 {3,D} {11,[S,D,T,B,Q]} +6 *6 H u0 r0 {4,S} +7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} {10,D} +8 O u0 r0 {7,[S,D,T,B,Q]} {9,S} +9 C ux {8,S} +10 O u0 r0 {7,D} +11 R!H ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 86, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R", + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-5C-R", group = """ -1 *3 O u0 {2,S} {3,[S,D]} +1 *3 C u0 {2,S} {3,[S,D]} 2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -5 *1 O u0 {3,[D,T,B]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 C u0 {3,[D,T,B]} {7,[S,D,T,B,Q]} 6 *6 H u0 {4,S} -7 C ux r0 {4,[S,D,T,B,Q]} -8 R!H ux {4,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 87, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C", + label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C", group = """ -1 *3 O u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} -3 *2 C u0 r0 {1,S} {5,[D,T,B]} -4 *5 C u0 {2,S} {6,S} {7,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -7 O u0 {4,S} +1 *3 C u0 {2,S} {3,[S,D]} +2 *4 [O,N,S] u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 C u0 {3,[D,T,B]} +6 *6 H u0 {4,S} """, kinetics = None, ) entry( index = 88, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R", + label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_Ext-1C-R", group = """ -1 *3 O u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} -3 *2 C u0 r0 {1,S} {5,[D,T,B]} -4 *5 C u0 r0 {2,S} {6,S} {7,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 r0 {4,S} -7 O u0 {4,S} {8,S} -8 C u0 r0 {7,S} {9,[S,D,T,B,Q]} -9 R!H ux {8,[S,D,T,B,Q]} +1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]} +2 *4 [O,N,S] u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 C u0 {3,[D,T,B]} +6 *6 H u0 {4,S} +7 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 89, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R", + label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_2NOS->S", group = """ -1 *3 O u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} -3 *2 C u0 r0 {1,S} {5,D} {7,S} -4 *5 C u0 {2,S} {6,S} -5 *1 O u0 {3,D} -6 *6 H u0 {4,S} -7 R!H u0 {3,S} +1 *3 C u0 {2,S} {3,[S,D]} +2 *4 S u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T,B]} +4 *5 C u0 {2,[S,D]} {6,S} +5 *1 C u0 {3,[D,T,B]} +6 *6 H u0 {4,S} """, kinetics = None, ) entry( index = 90, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C", + label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S", group = """ -1 *3 O u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} -3 *2 C u0 r0 {1,S} {5,D} {7,S} -4 *5 C u0 {2,S} {6,S} -5 *1 O u0 {3,D} -6 *6 H u0 {4,S} -7 C u0 {3,S} +1 *3 C u0 {2,S} {3,S} +2 *4 [O,N] u0 {1,S} {4,S} +3 *2 C u0 {1,S} {5,D} +4 *5 C u0 {2,S} {6,S} +5 *1 C u0 {3,D} +6 *6 H u0 {4,S} """, kinetics = None, ) entry( index = 91, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R", + label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_2NO->O", group = """ -1 *3 O u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} -3 *2 C u0 r0 {1,S} {5,D} {7,S} -4 *5 C u0 {2,S} {6,S} -5 *1 O u0 {3,D} -6 *6 H u0 {4,S} -7 C u0 {3,S} {8,S} -8 C u0 {7,S} +1 *3 C u0 r0 {2,S} {3,S} +2 *4 O u0 r0 {1,S} {4,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} +5 *1 C u0 r0 {3,D} +6 *6 H u0 r0 {4,S} """, kinetics = None, ) entry( index = 92, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R", + label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_N-2NO->O", group = """ -1 *3 O u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} -3 *2 C u0 r0 {1,S} {5,D} {7,S} -4 *5 C u0 r0 {2,S} {6,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 C u0 r0 {3,S} {8,S} -8 C u0 r0 {7,S} {9,[S,D,T,B,Q]} -9 R!H ux {8,[S,D,T,B,Q]} +1 *3 C u0 r0 {2,S} {3,S} +2 *4 N u0 r0 {1,S} {4,S} +3 *2 C u0 r0 {1,S} {5,D} +4 *5 C u0 r0 {2,S} {6,S} +5 *1 C u0 r0 {3,D} +6 *6 H u0 r0 {4,S} """, kinetics = None, ) entry( index = 93, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C", - group = -""" -1 *3 O u0 r0 {2,S} {3,S} -2 *4 C u0 r0 {1,S} {4,S} -3 *2 C u0 r0 {1,S} {5,D} {7,S} -4 *5 C u0 r0 {2,S} {6,S} -5 *1 O u0 r0 {3,D} -6 *6 H u0 r0 {4,S} -7 [Si,S,N,P,F,I,Br,Cl,O] u0 r0 {3,S} -""", - kinetics = None, -) - -entry( - index = 94, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_5R!H->C", - group = -""" -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 C u0 {3,[D,T,B]} -6 *6 H u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 95, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_N-5R!H->C", + label = "Root_N-4R!H->C", group = """ -1 *3 O u0 {2,S} {3,[S,D]} -2 *4 C u0 {1,S} {4,[S,D]} -3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]} -4 *5 C u0 {2,[S,D]} {6,S} -5 *1 O u0 {3,[D,T,B]} -6 *6 H u0 {4,S} +1 *3 R!H u0 r0 {2,S} {3,S} +2 *4 R!H u0 r0 {1,S} {4,S} +3 *2 C u0 {1,S} {5,[D,T,B]} +4 *5 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {2,S} {6,S} +5 *1 R!H u0 {3,[D,T,B]} +6 *6 [H,Li] u0 r0 {4,S} """, kinetics = None, ) @@ -1628,101 +1596,99 @@ tree( """ L1: Root - L2: Root_1R!H->C - L3: Root_1R!H->C_2R!H->C - L4: Root_1R!H->C_2R!H->C_Ext-1C-R - L5: Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N - L6: Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R - L7: Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C - L7: Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C - L6: Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R - L7: Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C - L7: Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C - L5: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N - L6: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R - L7: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C - L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_8R!H->N - L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_N-8R!H->N - L7: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C - L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_8R!H->N - L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_N-8R!H->N - L6: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R - L7: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C - L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->C - L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->C - L7: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C - L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->C - L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->C - L6: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->C - L6: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->C - L4: Root_1R!H->C_2R!H->C_5R!H->C - L5: Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R - L6: Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R - L7: Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R - L8: Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R - L9: Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R - L5: Root_1R!H->C_2R!H->C_5R!H->C_Ext-5C-R - L4: Root_1R!H->C_2R!H->C_N-5R!H->C - L5: Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R - L6: Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_7R!H->C - L6: Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_N-7R!H->C - L5: Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R - L6: Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_7R!H->C - L6: Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_N-7R!H->C - L3: Root_1R!H->C_N-2R!H->C - L4: Root_1R!H->C_N-2R!H->C_Ext-1C-R - L4: Root_1R!H->C_N-2R!H->C_2NOS->S - L4: Root_1R!H->C_N-2R!H->C_N-2NOS->S - L5: Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->N - L5: Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->N - L2: Root_N-1R!H->C - L3: Root_N-1R!H->C_Ext-2R!H-R - L4: Root_N-1R!H->C_Ext-2R!H-R_1BrClFINOPSSi->N - L4: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N - L5: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R - L6: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-4R!H-R - L6: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R - L7: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R - L5: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C - L6: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R - L7: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R - L8: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_7C-inRing - L8: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_N-7C-inRing - L7: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R - L8: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R - L8: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H - L8: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H - L9: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing - L9: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing - L6: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R - L7: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R - L8: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H - L8: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H - L6: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-3R!H-R - L5: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_N-7R!H->C - L3: Root_N-1R!H->C_1BrClFINOPSSi->N - L3: Root_N-1R!H->C_N-1BrClFINOPSSi->N - L4: Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing - L5: Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing_Ext-4R!H-R - L4: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing - L5: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R - L6: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C - L7: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing - L7: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing - L8: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R - L9: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R - L9: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R - L9: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R - L8: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R - L6: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C - L7: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R - L5: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R - L6: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C - L7: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R - L8: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R - L6: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C - L5: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_5R!H->C - L5: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_N-5R!H->C + L2: Root_4R!H->C + L3: Root_4R!H->C_1R!H->O + L4: Root_4R!H->C_1R!H->O_Ext-2R!H-R + L5: Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R + L6: Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-4C-R + L6: Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R + L7: Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R + L5: Root_4R!H->C_1R!H->O_Ext-2R!H-R_7R!H->O + L5: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O + L6: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R + L7: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R + L8: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_7C-inRing + L8: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_N-7C-inRing + L7: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R + L8: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R + L8: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H + L8: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H + L9: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing + L9: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing + L6: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R + L7: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R + L8: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_Sp-9R!H-8R!H + L8: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_N-Sp-9R!H-8R!H + L6: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-3R!H-R + L4: Root_4R!H->C_1R!H->O_3R!H-inRing + L5: Root_4R!H->C_1R!H->O_3R!H-inRing_Ext-4C-R + L4: Root_4R!H->C_1R!H->O_N-3R!H-inRing + L5: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R + L6: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C + L7: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_7C-inRing + L7: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing + L8: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R + L9: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4C-R + L9: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R + L9: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R + L8: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-4C-R + L6: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C + L7: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C_Ext-7BrClFILiNOPSSi-R_Ext-8R!H-R + L5: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R + L6: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C + L7: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R + L8: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R + L6: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C + L5: Root_4R!H->C_1R!H->O_N-3R!H-inRing_5R!H->O + L5: Root_4R!H->C_1R!H->O_N-3R!H-inRing_N-5R!H->O + L3: Root_4R!H->C_N-1R!H->O + L4: Root_4R!H->C_N-1R!H->O_2R!H->C + L5: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R + L6: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N + L7: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R + L8: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_8R!H->C + L8: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_N-8R!H->C + L7: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R + L8: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C + L8: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C + L6: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N + L7: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R + L8: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O + L9: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_8R!H->N + L9: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_N-8R!H->N + L8: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O + L9: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_8R!H->N + L9: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_N-8R!H->N + L7: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R + L8: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C + L9: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFILiOPSSi->O + L9: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFILiOPSSi->O + L8: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C + L9: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFILiOPSSi->O + L9: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFILiOPSSi->O + L7: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFILiOPSSi->O + L7: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFILiOPSSi->O + L5: Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O + L6: Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R + L7: Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C + L7: Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C + L6: Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R + L7: Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_7R!H->C + L7: Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_N-7R!H->C + L5: Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O + L6: Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R + L7: Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R + L8: Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R + L9: Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R + L10: Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R + L6: Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-5C-R + L4: Root_4R!H->C_N-1R!H->O_N-2R!H->C + L5: Root_4R!H->C_N-1R!H->O_N-2R!H->C_Ext-1C-R + L5: Root_4R!H->C_N-1R!H->O_N-2R!H->C_2NOS->S + L5: Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S + L6: Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_2NO->O + L6: Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_N-2NO->O + L2: Root_N-4R!H->C """ ) diff --git a/input/kinetics/families/Retroene/rules.py b/input/kinetics/families/Retroene/rules.py index c47c5bf7cc..13920c9889 100644 --- a/input/kinetics/families/Retroene/rules.py +++ b/input/kinetics/families/Retroene/rules.py @@ -9,1439 +9,1409 @@ entry( index = 1, label = "Root", - kinetics = ArrheniusBM(A=(3.10012e+10,'s^-1'), n=0.352209, w0=(1.11205e+06,'J/mol'), E0=(162219,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0315482980354495, var=11.3165183829301, Tref=1000.0, N=67, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 67 training reactions at node Root - Total Standard Deviation in ln(k): 6.823202550259767"""), + kinetics = ArrheniusBM(A=(1.69762e+27,'s^-1'), n=-4.4977, w0=(1.11211e+06,'J/mol'), E0=(176669,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.14486523882846947, var=132.63092240559882, Tref=1000.0, N=66, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 66 training reactions at node Root + Total Standard Deviation in ln(k): 23.451614637409254"""), rank = 11, - shortDesc = """BM rule fitted to 67 training reactions at node Root -Total Standard Deviation in ln(k): 6.823202550259767""", + shortDesc = """BM rule fitted to 66 training reactions at node Root +Total Standard Deviation in ln(k): 23.451614637409254""", longDesc = """ -BM rule fitted to 67 training reactions at node Root -Total Standard Deviation in ln(k): 6.823202550259767 +BM rule fitted to 66 training reactions at node Root +Total Standard Deviation in ln(k): 23.451614637409254 """, ) entry( index = 2, - label = "Root_1R!H->C", - kinetics = ArrheniusBM(A=(7.08414e+11,'s^-1'), n=-0.0384258, w0=(1.04926e+06,'J/mol'), E0=(173468,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0885800887239561, var=2.933633025269101, Tref=1000.0, N=31, data_mean=0.0, correlation='Root_1R!H->C',), comment="""BM rule fitted to 31 training reactions at node Root_1R!H->C - Total Standard Deviation in ln(k): 3.65624353954917"""), + label = "Root_4R!H->C", + kinetics = ArrheniusBM(A=(2.60995e+12,'s^-1'), n=-0.232363, w0=(1.11255e+06,'J/mol'), E0=(171058,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.08178908396205459, var=5.664309242707326, Tref=1000.0, N=65, data_mean=0.0, correlation='Root_4R!H->C',), comment="""BM rule fitted to 65 training reactions at node Root_4R!H->C + Total Standard Deviation in ln(k): 4.976731471406514"""), rank = 11, - shortDesc = """BM rule fitted to 31 training reactions at node Root_1R!H->C -Total Standard Deviation in ln(k): 3.65624353954917""", + shortDesc = """BM rule fitted to 65 training reactions at node Root_4R!H->C +Total Standard Deviation in ln(k): 4.976731471406514""", longDesc = """ -BM rule fitted to 31 training reactions at node Root_1R!H->C -Total Standard Deviation in ln(k): 3.65624353954917 +BM rule fitted to 65 training reactions at node Root_4R!H->C +Total Standard Deviation in ln(k): 4.976731471406514 """, ) entry( index = 3, - label = "Root_N-1R!H->C", - kinetics = ArrheniusBM(A=(2.51696e+11,'s^-1'), n=0.0936269, w0=(1.16612e+06,'J/mol'), E0=(153183,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.03495653711814081, var=24.398290288554755, Tref=1000.0, N=36, data_mean=0.0, correlation='Root_N-1R!H->C',), comment="""BM rule fitted to 36 training reactions at node Root_N-1R!H->C - Total Standard Deviation in ln(k): 9.990144333888548"""), + label = "Root_N-4R!H->C", + kinetics = ArrheniusBM(A=(2.46545e+14,'s^-1'), n=0.20628, w0=(1.0836e+06,'J/mol'), E0=(30025.7,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 36 training reactions at node Root_N-1R!H->C -Total Standard Deviation in ln(k): 9.990144333888548""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 36 training reactions at node Root_N-1R!H->C -Total Standard Deviation in ln(k): 9.990144333888548 +BM rule fitted to 1 training reactions at node Root_N-4R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 4, - label = "Root_1R!H->C_2R!H->C", - kinetics = ArrheniusBM(A=(5.60991e+11,'s^-1'), n=-0.0273666, w0=(1.0543e+06,'J/mol'), E0=(171027,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.08769201295031893, var=2.499675655451367, Tref=1000.0, N=27, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C',), comment="""BM rule fitted to 27 training reactions at node Root_1R!H->C_2R!H->C - Total Standard Deviation in ln(k): 3.3898905398944907"""), + label = "Root_4R!H->C_1R!H->O", + kinetics = ArrheniusBM(A=(9.88064e+10,'s^-1'), n=0.145534, w0=(1.17025e+06,'J/mol'), E0=(162131,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.08910027457046228, var=12.875945198171234, Tref=1000.0, N=34, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O',), comment="""BM rule fitted to 34 training reactions at node Root_4R!H->C_1R!H->O + Total Standard Deviation in ln(k): 7.417474409373551"""), rank = 11, - shortDesc = """BM rule fitted to 27 training reactions at node Root_1R!H->C_2R!H->C -Total Standard Deviation in ln(k): 3.3898905398944907""", + shortDesc = """BM rule fitted to 34 training reactions at node Root_4R!H->C_1R!H->O +Total Standard Deviation in ln(k): 7.417474409373551""", longDesc = """ -BM rule fitted to 27 training reactions at node Root_1R!H->C_2R!H->C -Total Standard Deviation in ln(k): 3.3898905398944907 +BM rule fitted to 34 training reactions at node Root_4R!H->C_1R!H->O +Total Standard Deviation in ln(k): 7.417474409373551 """, ) entry( index = 5, - label = "Root_1R!H->C_N-2R!H->C", - kinetics = ArrheniusBM(A=(2.0937e+10,'s^-1'), n=0.830793, w0=(1.01525e+06,'J/mol'), E0=(222264,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=3.600131383473395, var=38.10179994091674, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_N-2R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_N-2R!H->C - Total Standard Deviation in ln(k): 21.42011538066948"""), + label = "Root_4R!H->C_N-1R!H->O", + kinetics = ArrheniusBM(A=(1.75937e+14,'s^-1'), n=-0.752182, w0=(1.04926e+06,'J/mol'), E0=(177823,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09940869752124652, var=3.0101612294936864, Tref=1000.0, N=31, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O',), comment="""BM rule fitted to 31 training reactions at node Root_4R!H->C_N-1R!H->O + Total Standard Deviation in ln(k): 3.72794911351602"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_N-2R!H->C -Total Standard Deviation in ln(k): 21.42011538066948""", + shortDesc = """BM rule fitted to 31 training reactions at node Root_4R!H->C_N-1R!H->O +Total Standard Deviation in ln(k): 3.72794911351602""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_1R!H->C_N-2R!H->C -Total Standard Deviation in ln(k): 21.42011538066948 +BM rule fitted to 31 training reactions at node Root_4R!H->C_N-1R!H->O +Total Standard Deviation in ln(k): 3.72794911351602 """, ) entry( index = 6, - label = "Root_N-1R!H->C_Ext-2R!H-R", - kinetics = ArrheniusBM(A=(4.59138e+06,'s^-1'), n=1.59388, w0=(1.17869e+06,'J/mol'), E0=(147231,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.21962150556401386, var=2.9313754415001467, Tref=1000.0, N=18, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R',), comment="""BM rule fitted to 18 training reactions at node Root_N-1R!H->C_Ext-2R!H-R - Total Standard Deviation in ln(k): 3.984171878119655"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(1.39379e+10,'s^-1'), n=0.636141, w0=(1.183e+06,'J/mol'), E0=(153232,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.08208416277232389, var=3.1024985670630194, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R',), comment="""BM rule fitted to 17 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R + Total Standard Deviation in ln(k): 3.7373641153678494"""), rank = 11, - shortDesc = """BM rule fitted to 18 training reactions at node Root_N-1R!H->C_Ext-2R!H-R -Total Standard Deviation in ln(k): 3.984171878119655""", + shortDesc = """BM rule fitted to 17 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R +Total Standard Deviation in ln(k): 3.7373641153678494""", longDesc = """ -BM rule fitted to 18 training reactions at node Root_N-1R!H->C_Ext-2R!H-R -Total Standard Deviation in ln(k): 3.984171878119655 +BM rule fitted to 17 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R +Total Standard Deviation in ln(k): 3.7373641153678494 """, ) entry( index = 7, - label = "Root_N-1R!H->C_1BrClFINOPSSi->N", - kinetics = ArrheniusBM(A=(9.54463e+09,'s^-1'), n=0.829688, w0=(1.0865e+06,'J/mol'), E0=(100226,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->N - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_1R!H->O_3R!H-inRing", + kinetics = ArrheniusBM(A=(7.51733e+12,'s^-1'), n=-0.801522, w0=(1.0245e+06,'J/mol'), E0=(143090,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.010065863716581231, var=81.8360764684643, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_3R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_3R!H-inRing + Total Standard Deviation in ln(k): 18.160785079462567"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->N -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_3R!H-inRing +Total Standard Deviation in ln(k): 18.160785079462567""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->N -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_3R!H-inRing +Total Standard Deviation in ln(k): 18.160785079462567 """, ) entry( index = 8, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N", - kinetics = ArrheniusBM(A=(6.16445e+10,'s^-1'), n=0.126877, w0=(1.1575e+06,'J/mol'), E0=(162948,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.10956172353909022, var=13.764781872707946, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N',), comment="""BM rule fitted to 17 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N - Total Standard Deviation in ln(k): 7.71303207558061"""), + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing", + kinetics = ArrheniusBM(A=(3.80526e+09,'s^-1'), n=0.557473, w0=(1.17523e+06,'J/mol'), E0=(167509,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06985395151529518, var=15.195398944716686, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing',), comment="""BM rule fitted to 15 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing + Total Standard Deviation in ln(k): 7.99022561771435"""), rank = 11, - shortDesc = """BM rule fitted to 17 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N -Total Standard Deviation in ln(k): 7.71303207558061""", + shortDesc = """BM rule fitted to 15 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing +Total Standard Deviation in ln(k): 7.99022561771435""", longDesc = """ -BM rule fitted to 17 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N -Total Standard Deviation in ln(k): 7.71303207558061 +BM rule fitted to 15 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing +Total Standard Deviation in ln(k): 7.99022561771435 """, ) entry( index = 9, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R", - kinetics = ArrheniusBM(A=(1.50265e+10,'s^-1'), n=0.582016, w0=(1.0845e+06,'J/mol'), E0=(171532,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07578885385627057, var=2.175429915116852, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R',), comment="""BM rule fitted to 15 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R - Total Standard Deviation in ln(k): 3.147275918033949"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C", + kinetics = ArrheniusBM(A=(1.13654e+14,'s^-1'), n=-0.713755, w0=(1.0543e+06,'J/mol'), E0=(175246,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09769887345958214, var=2.5615805550933186, Tref=1000.0, N=27, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C',), comment="""BM rule fitted to 27 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C + Total Standard Deviation in ln(k): 3.454040713171818"""), rank = 11, - shortDesc = """BM rule fitted to 15 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R -Total Standard Deviation in ln(k): 3.147275918033949""", + shortDesc = """BM rule fitted to 27 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C +Total Standard Deviation in ln(k): 3.454040713171818""", longDesc = """ -BM rule fitted to 15 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R -Total Standard Deviation in ln(k): 3.147275918033949 +BM rule fitted to 27 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C +Total Standard Deviation in ln(k): 3.454040713171818 """, ) entry( index = 10, - label = "Root_1R!H->C_2R!H->C_5R!H->C", - kinetics = ArrheniusBM(A=(2.14192e+15,'s^-1'), n=-1.36604, w0=(968000,'J/mol'), E0=(168571,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07722342872883733, var=3.2717649671082105, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->C',), comment="""BM rule fitted to 7 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C - Total Standard Deviation in ln(k): 3.820197694621681"""), + label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C", + kinetics = ArrheniusBM(A=(4.66324e+09,'s^-1'), n=1.0266, w0=(1.01525e+06,'J/mol'), E0=(221067,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.6261064540329477, var=38.372409117272156, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_N-2R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C + Total Standard Deviation in ln(k): 21.529245342658523"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C -Total Standard Deviation in ln(k): 3.820197694621681""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C +Total Standard Deviation in ln(k): 21.529245342658523""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C -Total Standard Deviation in ln(k): 3.820197694621681 +BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C +Total Standard Deviation in ln(k): 21.529245342658523 """, ) entry( index = 11, - label = "Root_1R!H->C_2R!H->C_N-5R!H->C", - kinetics = ArrheniusBM(A=(5.31421e+08,'s^-1'), n=0.798496, w0=(1.0845e+06,'J/mol'), E0=(166008,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06646347756542345, var=3.684389843138008, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->C',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C - Total Standard Deviation in ln(k): 4.015035432311303"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(7.3023e+08,'s^-1'), n=0.995367, w0=(1.183e+06,'J/mol'), E0=(138104,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.9718999545224009, var=2.144363497198564, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R + Total Standard Deviation in ln(k): 5.37762263812869"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C -Total Standard Deviation in ln(k): 4.015035432311303""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R +Total Standard Deviation in ln(k): 5.37762263812869""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C -Total Standard Deviation in ln(k): 4.015035432311303 +BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R +Total Standard Deviation in ln(k): 5.37762263812869 """, ) entry( index = 12, - label = "Root_1R!H->C_N-2R!H->C_Ext-1C-R", - kinetics = ArrheniusBM(A=(2.8e+12,'s^-1'), n=0, w0=(1.0665e+06,'J/mol'), E0=(218338,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-2R!H->C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_Ext-1C-R + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_7R!H->O", + kinetics = ArrheniusBM(A=(6.63512e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(94204,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_7R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_7R!H->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_Ext-1C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_7R!H->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_Ext-1C-R +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_7R!H->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 13, - label = "Root_1R!H->C_N-2R!H->C_2NOS->S", - kinetics = ArrheniusBM(A=(5.6608e+10,'s^-1'), n=0, w0=(953500,'J/mol'), E0=(119669,'J/mol'), Tmin=(588,'K'), Tmax=(691,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-2R!H->C_2NOS->S',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_2NOS->S - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O", + kinetics = ArrheniusBM(A=(6.01187e+09,'s^-1'), n=0.754214, w0=(1.183e+06,'J/mol'), E0=(159151,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09510808833121338, var=0.3875877265781486, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O',), comment="""BM rule fitted to 12 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O + Total Standard Deviation in ln(k): 1.4870438207877734"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_2NOS->S -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 12 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O +Total Standard Deviation in ln(k): 1.4870438207877734""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_2NOS->S -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 12 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O +Total Standard Deviation in ln(k): 1.4870438207877734 """, ) entry( index = 14, - label = "Root_1R!H->C_N-2R!H->C_N-2NOS->S", - kinetics = ArrheniusBM(A=(1.18273e+11,'s^-1'), n=-0.16585, w0=(1.0205e+06,'J/mol'), E0=(160293,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.001642907944431047, var=4.049121298193099, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-2R!H->C_N-2NOS->S',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S - Total Standard Deviation in ln(k): 4.03814174042697"""), + label = "Root_4R!H->C_1R!H->O_3R!H-inRing_Ext-4C-R", + kinetics = ArrheniusBM(A=(550000,'s^-1'), n=0.9, w0=(1.0245e+06,'J/mol'), E0=(131295,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_3R!H-inRing_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_3R!H-inRing_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S -Total Standard Deviation in ln(k): 4.03814174042697""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_3R!H-inRing_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S -Total Standard Deviation in ln(k): 4.03814174042697 +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_3R!H-inRing_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 15, - label = "Root_N-1R!H->C_Ext-2R!H-R_1BrClFINOPSSi->N", - kinetics = ArrheniusBM(A=(1.93151e+06,'s^-1'), n=1.81611, w0=(1.1055e+06,'J/mol'), E0=(159124,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_1BrClFINOPSSi->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_1BrClFINOPSSi->N - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R", + kinetics = ArrheniusBM(A=(8.70358e+06,'s^-1'), n=1.58277, w0=(1.183e+06,'J/mol'), E0=(173228,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03155295581004311, var=0.24981443779741802, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R',), comment="""BM rule fitted to 9 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R + Total Standard Deviation in ln(k): 1.0812742500274948"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_1BrClFINOPSSi->N -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 9 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R +Total Standard Deviation in ln(k): 1.0812742500274948""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_1BrClFINOPSSi->N -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 9 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R +Total Standard Deviation in ln(k): 1.0812742500274948 """, ) entry( index = 16, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N", - kinetics = ArrheniusBM(A=(3.62979e+09,'s^-1'), n=0.813364, w0=(1.183e+06,'J/mol'), E0=(152248,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07834185115310821, var=3.1028790984589047, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N',), comment="""BM rule fitted to 17 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N - Total Standard Deviation in ln(k): 3.728177867462698"""), + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(3.70672e+11,'s^-1'), n=-0.237439, w0=(1.183e+06,'J/mol'), E0=(161695,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.004913256994020603, var=47.85043960098877, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R + Total Standard Deviation in ln(k): 13.879901731532712"""), rank = 11, - shortDesc = """BM rule fitted to 17 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N -Total Standard Deviation in ln(k): 3.728177867462698""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R +Total Standard Deviation in ln(k): 13.879901731532712""", longDesc = """ -BM rule fitted to 17 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N -Total Standard Deviation in ln(k): 3.728177867462698 +BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R +Total Standard Deviation in ln(k): 13.879901731532712 """, ) entry( index = 17, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing", - kinetics = ArrheniusBM(A=(1.93725e+10,'s^-1'), n=-0.00164902, w0=(1.0245e+06,'J/mol'), E0=(139223,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.010065863716581231, var=81.8360764684643, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing - Total Standard Deviation in ln(k): 18.160785079462567"""), + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_5R!H->O", + kinetics = ArrheniusBM(A=(3.96667e+10,'s^-1'), n=0.59, w0=(1.183e+06,'J/mol'), E0=(179850,'J/mol'), Tmin=(500,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_5R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing -Total Standard Deviation in ln(k): 18.160785079462567""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing -Total Standard Deviation in ln(k): 18.160785079462567 +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 18, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing", - kinetics = ArrheniusBM(A=(5.0377e+09,'s^-1'), n=0.503998, w0=(1.17523e+06,'J/mol'), E0=(165380,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07023301752382041, var=14.693850144505003, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing',), comment="""BM rule fitted to 15 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing - Total Standard Deviation in ln(k): 7.861127261438902"""), + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_N-5R!H->O", + kinetics = ArrheniusBM(A=(3.33333e+07,'s^-1'), n=1.2, w0=(1.0665e+06,'J/mol'), E0=(177017,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_N-5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_N-5R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 15 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing -Total Standard Deviation in ln(k): 7.861127261438902""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_N-5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 15 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing -Total Standard Deviation in ln(k): 7.861127261438902 +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_N-5R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 19, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N", - kinetics = ArrheniusBM(A=(1.06632e+07,'s^-1'), n=1.54494, w0=(1.0845e+06,'J/mol'), E0=(175232,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.03160873187820852, var=1.3512789532393483, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N - Total Standard Deviation in ln(k): 2.409813687361464"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(4.46401e+12,'s^-1'), n=-0.158593, w0=(1.0845e+06,'J/mol'), E0=(176009,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09120822726898409, var=2.288308081150335, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R',), comment="""BM rule fitted to 15 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R + Total Standard Deviation in ln(k): 3.2617601570296633"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N -Total Standard Deviation in ln(k): 2.409813687361464""", + shortDesc = """BM rule fitted to 15 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 3.2617601570296633""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N -Total Standard Deviation in ln(k): 2.409813687361464 +BM rule fitted to 15 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R +Total Standard Deviation in ln(k): 3.2617601570296633 """, ) entry( index = 20, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N", - kinetics = ArrheniusBM(A=(2.11272e+10,'s^-1'), n=0.508892, w0=(1.0845e+06,'J/mol'), E0=(165988,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05946298457203635, var=2.1502413853175404, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N',), comment="""BM rule fitted to 10 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N - Total Standard Deviation in ln(k): 3.0890881384700166"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O", + kinetics = ArrheniusBM(A=(3.94505e+09,'s^-1'), n=0.601596, w0=(1.0845e+06,'J/mol'), E0=(169425,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07591793873856303, var=4.052420941329839, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O',), comment="""BM rule fitted to 5 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O + Total Standard Deviation in ln(k): 4.226405752097705"""), rank = 11, - shortDesc = """BM rule fitted to 10 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N -Total Standard Deviation in ln(k): 3.0890881384700166""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O +Total Standard Deviation in ln(k): 4.226405752097705""", longDesc = """ -BM rule fitted to 10 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N -Total Standard Deviation in ln(k): 3.0890881384700166 +BM rule fitted to 5 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O +Total Standard Deviation in ln(k): 4.226405752097705 """, ) entry( index = 21, - label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(4.48935e+16,'s^-1'), n=-1.81548, w0=(968000,'J/mol'), E0=(163551,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.10791093733813462, var=3.878221135229738, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R - Total Standard Deviation in ln(k): 4.21909782627248"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O", + kinetics = ArrheniusBM(A=(1.32284e+18,'s^-1'), n=-2.21337, w0=(968000,'J/mol'), E0=(173278,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09274224034300145, var=3.2786817472081715, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O',), comment="""BM rule fitted to 7 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O + Total Standard Deviation in ln(k): 3.8630206695740643"""), rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R -Total Standard Deviation in ln(k): 4.21909782627248""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O +Total Standard Deviation in ln(k): 3.8630206695740643""", longDesc = """ -BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R -Total Standard Deviation in ln(k): 4.21909782627248 +BM rule fitted to 7 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O +Total Standard Deviation in ln(k): 3.8630206695740643 """, ) entry( index = 22, - label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-5C-R", - kinetics = ArrheniusBM(A=(3.23333e+11,'s^-1'), n=0, w0=(968000,'J/mol'), E0=(182946,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->C_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-5C-R + label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_Ext-1C-R", + kinetics = ArrheniusBM(A=(2.8e+12,'s^-1'), n=0, w0=(1.0665e+06,'J/mol'), E0=(218338,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_N-2R!H->C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-5C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-5C-R +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_Ext-1C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 23, - label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R", - kinetics = ArrheniusBM(A=(7.01606e+09,'s^-1'), n=0.528417, w0=(1.0845e+06,'J/mol'), E0=(162089,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0004170773678849364, var=7.571252332200875, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R - Total Standard Deviation in ln(k): 5.517258674761662"""), + label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_2NOS->S", + kinetics = ArrheniusBM(A=(5.6608e+10,'s^-1'), n=0, w0=(953500,'J/mol'), E0=(119669,'J/mol'), Tmin=(588,'K'), Tmax=(691,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_N-2R!H->C_2NOS->S',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_2NOS->S + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R -Total Standard Deviation in ln(k): 5.517258674761662""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_2NOS->S +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R -Total Standard Deviation in ln(k): 5.517258674761662 +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_2NOS->S +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 24, - label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(3.72448e+06,'s^-1'), n=1.38418, w0=(1.0845e+06,'J/mol'), E0=(169437,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.023226627232403933, var=4.996815442657889, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R - Total Standard Deviation in ln(k): 4.539654493299976"""), + label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S", + kinetics = ArrheniusBM(A=(3.11827e+11,'s^-1'), n=-0.293682, w0=(1.0205e+06,'J/mol'), E0=(160991,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.001642907944431047, var=4.049121298193099, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S + Total Standard Deviation in ln(k): 4.03814174042697"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R -Total Standard Deviation in ln(k): 4.539654493299976""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S +Total Standard Deviation in ln(k): 4.03814174042697""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R -Total Standard Deviation in ln(k): 4.539654493299976 +BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S +Total Standard Deviation in ln(k): 4.03814174042697 """, ) entry( index = 25, - label = "Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->N", - kinetics = ArrheniusBM(A=(7.8141e+10,'s^-1'), n=0, w0=(974500,'J/mol'), E0=(160561,'J/mol'), Tmin=(602,'K'), Tmax=(694,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->N + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-4C-R", + kinetics = ArrheniusBM(A=(4.45626e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(142579,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-4C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-4C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->N +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-4C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 26, - label = "Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->N", - kinetics = ArrheniusBM(A=(4.1009e+10,'s^-1'), n=0, w0=(1.0665e+06,'J/mol'), E0=(167048,'J/mol'), Tmin=(725,'K'), Tmax=(810,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->N - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(7.82163e+08,'s^-1'), n=0.989298, w0=(1.183e+06,'J/mol'), E0=(138899,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.9397855924827363, var=2.0052075611816607, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R + Total Standard Deviation in ln(k): 5.200082488575585"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->N -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 5.200082488575585""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->N -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R +Total Standard Deviation in ln(k): 5.200082488575585 """, ) entry( index = 27, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R", - kinetics = ArrheniusBM(A=(5.585e+08,'s^-1'), n=1.03057, w0=(1.183e+06,'J/mol'), E0=(137902,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.9849605138850569, var=2.175969446453559, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R - Total Standard Deviation in ln(k): 5.431993466301682"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R", + kinetics = ArrheniusBM(A=(8.60672e+08,'s^-1'), n=0.975858, w0=(1.183e+06,'J/mol'), E0=(154165,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.8106532067876975, var=2.4765646750760326, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R',), comment="""BM rule fitted to 7 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R + Total Standard Deviation in ln(k): 5.191689703536848"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R -Total Standard Deviation in ln(k): 5.431993466301682""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R +Total Standard Deviation in ln(k): 5.191689703536848""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R -Total Standard Deviation in ln(k): 5.431993466301682 +BM rule fitted to 7 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R +Total Standard Deviation in ln(k): 5.191689703536848 """, ) entry( index = 28, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C", - kinetics = ArrheniusBM(A=(2.72971e+09,'s^-1'), n=0.858007, w0=(1.183e+06,'J/mol'), E0=(158565,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.09327428286217945, var=0.3885302816570969, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C - Total Standard Deviation in ln(k): 1.4839529178212068"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R", + kinetics = ArrheniusBM(A=(2.09881e+10,'s^-1'), n=0.632458, w0=(1.183e+06,'J/mol'), E0=(164532,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1408693790180404, var=0.053707762569230044, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R',), comment="""BM rule fitted to 3 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R + Total Standard Deviation in ln(k): 0.8185392202824676"""), rank = 11, - shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C -Total Standard Deviation in ln(k): 1.4839529178212068""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R +Total Standard Deviation in ln(k): 0.8185392202824676""", longDesc = """ -BM rule fitted to 12 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C -Total Standard Deviation in ln(k): 1.4839529178212068 +BM rule fitted to 3 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R +Total Standard Deviation in ln(k): 0.8185392202824676 """, ) entry( index = 29, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_N-7R!H->C", - kinetics = ArrheniusBM(A=(6.63512e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(94204,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_N-7R!H->C + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-3R!H-R", + kinetics = ArrheniusBM(A=(1.32388e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(156130,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-3R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-3R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_N-7R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-3R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_N-7R!H->C +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-3R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 30, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(550000,'s^-1'), n=0.9, w0=(1.0245e+06,'J/mol'), E0=(131295,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing_Ext-4R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C", + kinetics = ArrheniusBM(A=(4.72908e+06,'s^-1'), n=1.66491, w0=(1.183e+06,'J/mol'), E0=(172562,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.062098384893677284, var=0.15842678504256216, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C',), comment="""BM rule fitted to 7 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C + Total Standard Deviation in ln(k): 0.9539680358266616"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing_Ext-4R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 7 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C +Total Standard Deviation in ln(k): 0.9539680358266616""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing_Ext-4R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 7 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C +Total Standard Deviation in ln(k): 0.9539680358266616 """, ) entry( index = 31, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(4.97792e+06,'s^-1'), n=1.65745, w0=(1.183e+06,'J/mol'), E0=(173053,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.015698585890881855, var=0.33104774169034074, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R - Total Standard Deviation in ln(k): 1.192903060789605"""), + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(4.24828e+14,'s^-1'), n=-0.820293, w0=(1.183e+06,'J/mol'), E0=(193063,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0018304600500318844, var=4.827869185588401, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C + Total Standard Deviation in ln(k): 4.4094857873895865"""), rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R -Total Standard Deviation in ln(k): 1.192903060789605""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C +Total Standard Deviation in ln(k): 4.4094857873895865""", longDesc = """ -BM rule fitted to 9 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R -Total Standard Deviation in ln(k): 1.192903060789605 +BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C +Total Standard Deviation in ln(k): 4.4094857873895865 """, ) entry( index = 32, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R", - kinetics = ArrheniusBM(A=(2.86778e+11,'s^-1'), n=-0.20998, w0=(1.183e+06,'J/mol'), E0=(161018,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.007000260714869858, var=47.42592109938536, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R - Total Standard Deviation in ln(k): 13.82349346766583"""), + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C", + kinetics = ArrheniusBM(A=(6.72259e+12,'s^-1'), n=-0.0948649, w0=(1.183e+06,'J/mol'), E0=(172576,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.005388821963453984, var=0.5959934247797803, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C + Total Standard Deviation in ln(k): 1.5612074705444146"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R -Total Standard Deviation in ln(k): 13.82349346766583""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C +Total Standard Deviation in ln(k): 1.5612074705444146""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R -Total Standard Deviation in ln(k): 13.82349346766583 +BM rule fitted to 3 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C +Total Standard Deviation in ln(k): 1.5612074705444146 """, ) entry( index = 33, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_5R!H->C", - kinetics = ArrheniusBM(A=(3.33333e+07,'s^-1'), n=1.2, w0=(1.0665e+06,'J/mol'), E0=(165825,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_5R!H->C + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(58002.5,'s^-1'), n=0.286, w0=(1.183e+06,'J/mol'), E0=(125561,'J/mol'), Tmin=(500,'K'), Tmax=(1300,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_5R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_5R!H->C +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 34, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_N-5R!H->C", - kinetics = ArrheniusBM(A=(3.96667e+10,'s^-1'), n=0.59, w0=(1.183e+06,'J/mol'), E0=(179850,'J/mol'), Tmin=(500,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_N-5R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N", + kinetics = ArrheniusBM(A=(1.03406e+08,'s^-1'), n=1.25673, w0=(1.0845e+06,'J/mol'), E0=(177221,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03936086616282145, var=1.4404858450236613, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N',), comment="""BM rule fitted to 5 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N + Total Standard Deviation in ln(k): 2.5049845366985655"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_N-5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N +Total Standard Deviation in ln(k): 2.5049845366985655""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_N-5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 5 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N +Total Standard Deviation in ln(k): 2.5049845366985655 """, ) entry( index = 35, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(7.17483e+06,'s^-1'), n=1.66626, w0=(1.0845e+06,'J/mol'), E0=(184882,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.014692611028300074, var=6.989117524371048, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R - Total Standard Deviation in ln(k): 5.336822036500276"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N", + kinetics = ArrheniusBM(A=(1.18527e+12,'s^-1'), n=-0.0115864, w0=(1.0845e+06,'J/mol'), E0=(169271,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0704975947618844, var=2.3195327210082453, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N',), comment="""BM rule fitted to 10 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N + Total Standard Deviation in ln(k): 3.230343606944405"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R -Total Standard Deviation in ln(k): 5.336822036500276""", + shortDesc = """BM rule fitted to 10 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N +Total Standard Deviation in ln(k): 3.230343606944405""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R -Total Standard Deviation in ln(k): 5.336822036500276 +BM rule fitted to 10 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N +Total Standard Deviation in ln(k): 3.230343606944405 """, ) entry( index = 36, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R", - kinetics = ArrheniusBM(A=(8.9437e+07,'s^-1'), n=1.20317, w0=(1.0845e+06,'J/mol'), E0=(168361,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=4.289085629588869e-05, var=0.0032978926118627083, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R - Total Standard Deviation in ln(k): 0.11523425074443258"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R", + kinetics = ArrheniusBM(A=(4.16228e+08,'s^-1'), n=0.988266, w0=(1.0845e+06,'J/mol'), E0=(162518,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0025626047091315556, var=9.251604624994211, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R + Total Standard Deviation in ln(k): 6.104131234895419"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R -Total Standard Deviation in ln(k): 0.11523425074443258""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R +Total Standard Deviation in ln(k): 6.104131234895419""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R -Total Standard Deviation in ln(k): 0.11523425074443258 +BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R +Total Standard Deviation in ln(k): 6.104131234895419 """, ) entry( index = 37, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(4.26489e+09,'s^-1'), n=0.721231, w0=(1.0845e+06,'J/mol'), E0=(173168,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05463853673654339, var=3.498019671653633, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R - Total Standard Deviation in ln(k): 3.8867374747822776"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R", + kinetics = ArrheniusBM(A=(7.24523e+06,'s^-1'), n=1.35008, w0=(1.0845e+06,'J/mol'), E0=(171424,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.024461205742499107, var=5.078314475822991, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R + Total Standard Deviation in ln(k): 4.579154043078822"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R -Total Standard Deviation in ln(k): 3.8867374747822776""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R +Total Standard Deviation in ln(k): 4.579154043078822""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R -Total Standard Deviation in ln(k): 3.8867374747822776 +BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R +Total Standard Deviation in ln(k): 4.579154043078822 """, ) entry( index = 38, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R", - kinetics = ArrheniusBM(A=(1.63884e+10,'s^-1'), n=0.553788, w0=(1.0845e+06,'J/mol'), E0=(159149,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0054573965212036946, var=1.5050092139275335, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R - Total Standard Deviation in ln(k): 2.4730973283903155"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R", + kinetics = ArrheniusBM(A=(4.54601e+20,'s^-1'), n=-3.0326, w0=(968000,'J/mol'), E0=(170265,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.12749591170885038, var=3.8667020133400993, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R',), comment="""BM rule fitted to 5 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R + Total Standard Deviation in ln(k): 4.262438806876281"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R -Total Standard Deviation in ln(k): 2.4730973283903155""", + shortDesc = """BM rule fitted to 5 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R +Total Standard Deviation in ln(k): 4.262438806876281""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R -Total Standard Deviation in ln(k): 2.4730973283903155 +BM rule fitted to 5 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R +Total Standard Deviation in ln(k): 4.262438806876281 """, ) entry( index = 39, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->C", - kinetics = ArrheniusBM(A=(11.5839,'s^-1'), n=3.09547, w0=(1.0845e+06,'J/mol'), E0=(137668,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->C + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-5C-R", + kinetics = ArrheniusBM(A=(3.23333e+11,'s^-1'), n=0, w0=(968000,'J/mol'), E0=(182946,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->C +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 40, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->C", - kinetics = ArrheniusBM(A=(1.2535e+06,'s^-1'), n=1.80968, w0=(1.0845e+06,'J/mol'), E0=(155867,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->C + label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_2NO->O", + kinetics = ArrheniusBM(A=(4.1009e+10,'s^-1'), n=0, w0=(1.0665e+06,'J/mol'), E0=(167048,'J/mol'), Tmin=(725,'K'), Tmax=(810,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_2NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_2NO->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_2NO->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->C +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_2NO->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 41, - label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R", - kinetics = ArrheniusBM(A=(1.47918e+17,'s^-1'), n=-2.02819, w0=(968000,'J/mol'), E0=(156988,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.11215013592975923, var=3.0170948703094664, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R - Total Standard Deviation in ln(k): 3.763966312410604"""), + label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_N-2NO->O", + kinetics = ArrheniusBM(A=(7.8141e+10,'s^-1'), n=0, w0=(974500,'J/mol'), E0=(160561,'J/mol'), Tmin=(602,'K'), Tmax=(694,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_N-2NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_N-2NO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R -Total Standard Deviation in ln(k): 3.763966312410604""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_N-2NO->O +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R -Total Standard Deviation in ln(k): 3.763966312410604 +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_N-2NO->O +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 42, - label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_7R!H->C", - kinetics = ArrheniusBM(A=(21.2645,'s^-1'), n=2.97303, w0=(1.0845e+06,'J/mol'), E0=(146892,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_7R!H->C + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R", + kinetics = ArrheniusBM(A=(1.39881e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(136330,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_7R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_7R!H->C +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 43, - label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_N-7R!H->C", - kinetics = ArrheniusBM(A=(3.78363e+11,'s^-1'), n=0.169307, w0=(1.0845e+06,'J/mol'), E0=(166826,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_N-7R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R", + kinetics = ArrheniusBM(A=(3.2598e+13,'s^-1'), n=-0.459377, w0=(1.183e+06,'J/mol'), E0=(156365,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0006121978434094917, var=0.04941026246110573, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R + Total Standard Deviation in ln(k): 0.44715910440908485"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_N-7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R +Total Standard Deviation in ln(k): 0.44715910440908485""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_N-7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R +Total Standard Deviation in ln(k): 0.44715910440908485 """, ) entry( index = 44, - label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_7R!H->C", - kinetics = ArrheniusBM(A=(6.80655,'s^-1'), n=3.07798, w0=(1.0845e+06,'J/mol'), E0=(150022,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_7R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(1.26986e+13,'s^-1'), n=-0.442687, w0=(1.183e+06,'J/mol'), E0=(141989,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0089736677479887, var=1.7601354926927055, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R + Total Standard Deviation in ln(k): 2.68223089749146"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 2.68223089749146""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 2.68223089749146 """, ) entry( index = 45, - label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_N-7R!H->C", - kinetics = ArrheniusBM(A=(2419.21,'s^-1'), n=2.3826, w0=(1.0845e+06,'J/mol'), E0=(172708,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_N-7R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(2.4107e+13,'s^-1'), n=-0.432391, w0=(1.183e+06,'J/mol'), E0=(160784,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0010628098785811556, var=0.16224599752348345, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R + Total Standard Deviation in ln(k): 0.8101730807390738"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_N-7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 0.8101730807390738""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_N-7R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 0.8101730807390738 """, ) entry( index = 46, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(4.45626e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(142579,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-4R!H-R + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_7C-inRing", + kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(165471,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_7C-inRing Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-4R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_7C-inRing Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-4R!H-R +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_7C-inRing Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 47, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R", - kinetics = ArrheniusBM(A=(3.47446e+08,'s^-1'), n=1.09592, w0=(1.183e+06,'J/mol'), E0=(138292,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.9397855924827363, var=2.0052075611816607, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R - Total Standard Deviation in ln(k): 5.200082488575585"""), + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing", + kinetics = ArrheniusBM(A=(3.93467e+06,'s^-1'), n=1.69077, w0=(1.183e+06,'J/mol'), E0=(172691,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.047594001962377265, var=0.10410275187919844, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing',), comment="""BM rule fitted to 6 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing + Total Standard Deviation in ln(k): 0.7664098514942174"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R -Total Standard Deviation in ln(k): 5.200082488575585""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing +Total Standard Deviation in ln(k): 0.7664098514942174""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R -Total Standard Deviation in ln(k): 5.200082488575585 +BM rule fitted to 6 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing +Total Standard Deviation in ln(k): 0.7664098514942174 """, ) entry( index = 48, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R", - kinetics = ArrheniusBM(A=(4.72256e+08,'s^-1'), n=1.05476, w0=(1.183e+06,'J/mol'), E0=(153718,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.8089351856699499, var=2.4771942159743126, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R - Total Standard Deviation in ln(k): 5.187774025217704"""), + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C_Ext-7BrClFILiNOPSSi-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(181493,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C_Ext-7BrClFILiNOPSSi-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C_Ext-7BrClFILiNOPSSi-R_Ext-8R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R -Total Standard Deviation in ln(k): 5.187774025217704""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C_Ext-7BrClFILiNOPSSi-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R -Total Standard Deviation in ln(k): 5.187774025217704 +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C_Ext-7BrClFILiNOPSSi-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 49, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(7.77656e+09,'s^-1'), n=0.762969, w0=(1.183e+06,'J/mol'), E0=(163796,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1381107593472458, var=0.05384276569539632, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R - Total Standard Deviation in ln(k): 0.8121915671689098"""), + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R", + kinetics = ArrheniusBM(A=(6.26345e+11,'s^-1'), n=0.219787, w0=(1.183e+06,'J/mol'), E0=(170925,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-8.8745213110839e-15, var=2.116729755416175, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R + Total Standard Deviation in ln(k): 2.9166861328622713"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R -Total Standard Deviation in ln(k): 0.8121915671689098""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R +Total Standard Deviation in ln(k): 2.9166861328622713""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R -Total Standard Deviation in ln(k): 0.8121915671689098 +BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R +Total Standard Deviation in ln(k): 2.9166861328622713 """, ) entry( index = 50, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-3R!H-R", - kinetics = ArrheniusBM(A=(1.32388e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(156130,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-3R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-3R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R", + kinetics = ArrheniusBM(A=(8.30743e+07,'s^-1'), n=1.34294, w0=(1.0845e+06,'J/mol'), E0=(186642,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.014692611028300074, var=6.989117524371048, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R + Total Standard Deviation in ln(k): 5.336822036500276"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-3R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R +Total Standard Deviation in ln(k): 5.336822036500276""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-3R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R +Total Standard Deviation in ln(k): 5.336822036500276 """, ) entry( index = 51, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C", - kinetics = ArrheniusBM(A=(2.55471e+06,'s^-1'), n=1.74582, w0=(1.183e+06,'J/mol'), E0=(172104,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06042635539233208, var=0.15875309730657372, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C - Total Standard Deviation in ln(k): 0.9505882960246963"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R", + kinetics = ArrheniusBM(A=(5.08779e+07,'s^-1'), n=1.30493, w0=(1.0845e+06,'J/mol'), E0=(168720,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00044315246717545727, var=0.047018350676703256, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R + Total Standard Deviation in ln(k): 0.4358144939813908"""), rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C -Total Standard Deviation in ln(k): 0.9505882960246963""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R +Total Standard Deviation in ln(k): 0.4358144939813908""", longDesc = """ -BM rule fitted to 7 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C -Total Standard Deviation in ln(k): 0.9505882960246963 +BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R +Total Standard Deviation in ln(k): 0.4358144939813908 """, ) entry( index = 52, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C", - kinetics = ArrheniusBM(A=(9.41708e+14,'s^-1'), n=-0.896351, w0=(1.183e+06,'J/mol'), E0=(201255,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-5.3172441301014085e-15, var=0.04558127893527205, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C - Total Standard Deviation in ln(k): 0.4280063799185306"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R", + kinetics = ArrheniusBM(A=(2.10319e+11,'s^-1'), n=0.204824, w0=(1.0845e+06,'J/mol'), E0=(175924,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.061353959294216984, var=3.4900972510040535, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R + Total Standard Deviation in ln(k): 3.899362049801037"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C -Total Standard Deviation in ln(k): 0.4280063799185306""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R +Total Standard Deviation in ln(k): 3.899362049801037""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C -Total Standard Deviation in ln(k): 0.4280063799185306 +BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R +Total Standard Deviation in ln(k): 3.899362049801037 """, ) entry( index = 53, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C", - kinetics = ArrheniusBM(A=(1.7237e+13,'s^-1'), n=-0.218608, w0=(1.183e+06,'J/mol'), E0=(173278,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.008485639854909011, var=0.595884305542138, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C - Total Standard Deviation in ln(k): 1.5688467338498606"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R", + kinetics = ArrheniusBM(A=(9.59965e+09,'s^-1'), n=0.653805, w0=(1.0845e+06,'J/mol'), E0=(159613,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.006151462620514832, var=1.8383730646871563, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R + Total Standard Deviation in ln(k): 2.733608402853133"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C -Total Standard Deviation in ln(k): 1.5688467338498606""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R +Total Standard Deviation in ln(k): 2.733608402853133""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C -Total Standard Deviation in ln(k): 1.5688467338498606 +BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R +Total Standard Deviation in ln(k): 2.733608402853133 """, ) entry( index = 54, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C", - kinetics = ArrheniusBM(A=(58002.5,'s^-1'), n=0.286, w0=(1.183e+06,'J/mol'), E0=(125149,'J/mol'), Tmin=(500,'K'), Tmax=(1300,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFILiOPSSi->O", + kinetics = ArrheniusBM(A=(1.2535e+06,'s^-1'), n=1.80968, w0=(1.0845e+06,'J/mol'), E0=(155867,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFILiOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 55, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C", - kinetics = ArrheniusBM(A=(1708.21,'s^-1'), n=2.62955, w0=(1.0845e+06,'J/mol'), E0=(162976,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFILiOPSSi->O", + kinetics = ArrheniusBM(A=(11.5839,'s^-1'), n=3.09547, w0=(1.0845e+06,'J/mol'), E0=(137668,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFILiOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 56, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C", - kinetics = ArrheniusBM(A=(85500.5,'s^-1'), n=2.19797, w0=(1.0845e+06,'J/mol'), E0=(186561,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C", + kinetics = ArrheniusBM(A=(21.2645,'s^-1'), n=2.97303, w0=(1.0845e+06,'J/mol'), E0=(145085,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 57, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C", - kinetics = ArrheniusBM(A=(111514,'s^-1'), n=2.05353, w0=(1.0845e+06,'J/mol'), E0=(161295,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(3.78363e+11,'s^-1'), n=0.169307, w0=(1.0845e+06,'J/mol'), E0=(163318,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 58, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C", - kinetics = ArrheniusBM(A=(6.3077e+06,'s^-1'), n=1.41637, w0=(1.0845e+06,'J/mol'), E0=(158519,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_7R!H->C", + kinetics = ArrheniusBM(A=(6.80655,'s^-1'), n=3.07798, w0=(1.0845e+06,'J/mol'), E0=(148263,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_7R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_7R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_7R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 59, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C", - kinetics = ArrheniusBM(A=(4.85194e+07,'s^-1'), n=1.12718, w0=(1.0845e+06,'J/mol'), E0=(163383,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.023199101818381307, var=14.082287951603485, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C - Total Standard Deviation in ln(k): 7.581333161482922"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_N-7R!H->C", + kinetics = ArrheniusBM(A=(2419.21,'s^-1'), n=2.3826, w0=(1.0845e+06,'J/mol'), E0=(171107,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_N-7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C -Total Standard Deviation in ln(k): 7.581333161482922""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C -Total Standard Deviation in ln(k): 7.581333161482922 +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 60, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C", - kinetics = ArrheniusBM(A=(1.86934e+11,'s^-1'), n=0.401442, w0=(1.0845e+06,'J/mol'), E0=(182171,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.021492990850914453, var=5.303057773824753, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C - Total Standard Deviation in ln(k): 4.670580394351897"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(1.54049e+21,'s^-1'), n=-3.24953, w0=(968000,'J/mol'), E0=(163723,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1297736116659072, var=2.9989072691974563, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R + Total Standard Deviation in ln(k): 3.797734921010004"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C -Total Standard Deviation in ln(k): 4.670580394351897""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 3.797734921010004""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C -Total Standard Deviation in ln(k): 4.670580394351897 +BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 3.797734921010004 """, ) entry( index = 61, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C", - kinetics = ArrheniusBM(A=(1.37571e+07,'s^-1'), n=1.37128, w0=(1.0845e+06,'J/mol'), E0=(152318,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0072034781886713035, var=1.112822940211039, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C - Total Standard Deviation in ln(k): 2.1329027100545948"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_7C-inRing", + kinetics = ArrheniusBM(A=(1.25594e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(155092,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_7C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C -Total Standard Deviation in ln(k): 2.1329027100545948""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_7C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C -Total Standard Deviation in ln(k): 2.1329027100545948 +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_7C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 62, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C", - kinetics = ArrheniusBM(A=(1.35624e+13,'s^-1'), n=-0.218688, w0=(1.0845e+06,'J/mol'), E0=(165536,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.00045559036986736554, var=2.308582681294396, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C - Total Standard Deviation in ln(k): 3.0471433462500226"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_N-7C-inRing", + kinetics = ArrheniusBM(A=(1.98582e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(160232,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_N-7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_N-7C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C -Total Standard Deviation in ln(k): 3.0471433462500226""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_N-7C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C -Total Standard Deviation in ln(k): 3.0471433462500226 +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_N-7C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 63, - label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R", - kinetics = ArrheniusBM(A=(2.2474e+17,'s^-1'), n=-2.18683, w0=(968000,'J/mol'), E0=(148502,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.10639571125003566, var=4.305704753171537, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R - Total Standard Deviation in ln(k): 4.427189719338195"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(1.32702e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(116943,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R -Total Standard Deviation in ln(k): 4.427189719338195""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R -Total Standard Deviation in ln(k): 4.427189719338195 +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 64, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R", - kinetics = ArrheniusBM(A=(1.39881e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(136330,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H", + kinetics = ArrheniusBM(A=(8.37297e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(151179,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 65, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(1.16921e+13,'s^-1'), n=-0.324602, w0=(1.183e+06,'J/mol'), E0=(155605,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0006121978434024415, var=0.049410262461096775, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R - Total Standard Deviation in ln(k): 0.4471591044090268"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H", + kinetics = ArrheniusBM(A=(8.84721e+12,'s^-1'), n=-0.302094, w0=(1.183e+06,'J/mol'), E0=(150154,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.255606157999161e-05, var=0.017017844750293856, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H + Total Standard Deviation in ln(k): 0.2616044249499389"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 0.4471591044090268""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H +Total Standard Deviation in ln(k): 0.2616044249499389""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 0.4471591044090268 +BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H +Total Standard Deviation in ln(k): 0.2616044249499389 """, ) entry( index = 66, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R", - kinetics = ArrheniusBM(A=(2.81965e+13,'s^-1'), n=-0.54761, w0=(1.183e+06,'J/mol'), E0=(142581,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.011656401367828983, var=1.7600602599389328, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R - Total Standard Deviation in ln(k): 2.6889145927230276"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_Sp-9R!H-8R!H", + kinetics = ArrheniusBM(A=(1.11936e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(158970,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_Sp-9R!H-8R!H',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_Sp-9R!H-8R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R -Total Standard Deviation in ln(k): 2.6889145927230276""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_Sp-9R!H-8R!H +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R -Total Standard Deviation in ln(k): 2.6889145927230276 +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_Sp-9R!H-8R!H +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 67, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R", - kinetics = ArrheniusBM(A=(1.09597e+13,'s^-1'), n=-0.328822, w0=(1.183e+06,'J/mol'), E0=(160198,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0010628098785811556, var=0.16224599752348345, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R - Total Standard Deviation in ln(k): 0.8101730807390738"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_N-Sp-9R!H-8R!H", + kinetics = ArrheniusBM(A=(1.99054e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(166153,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_N-Sp-9R!H-8R!H',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_N-Sp-9R!H-8R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R -Total Standard Deviation in ln(k): 0.8101730807390738""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_N-Sp-9R!H-8R!H +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R -Total Standard Deviation in ln(k): 0.8101730807390738 +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_N-Sp-9R!H-8R!H +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 68, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing", - kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(165471,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R", + kinetics = ArrheniusBM(A=(139248,'s^-1'), n=2.06526, w0=(1.183e+06,'J/mol'), E0=(165686,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.6647699949854299, var=1.1672292911792304, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R + Total Standard Deviation in ln(k): 3.8361597962833978"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R +Total Standard Deviation in ln(k): 3.8361597962833978""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R +Total Standard Deviation in ln(k): 3.8361597962833978 """, ) entry( index = 69, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing", - kinetics = ArrheniusBM(A=(1.99592e+06,'s^-1'), n=1.77995, w0=(1.183e+06,'J/mol'), E0=(172186,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045572513486908654, var=0.10435748944687856, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing - Total Standard Deviation in ln(k): 0.7621216381393935"""), + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-4C-R", + kinetics = ArrheniusBM(A=(3.16053e+06,'s^-1'), n=1.87467, w0=(1.183e+06,'J/mol'), E0=(182477,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing -Total Standard Deviation in ln(k): 0.7621216381393935""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 6 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing -Total Standard Deviation in ln(k): 0.7621216381393935 +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 70, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R", - kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(193178,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(6.96433e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(174127,'J/mol'), Tmin=(900,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 71, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R", - kinetics = ArrheniusBM(A=(1.49982e+12,'s^-1'), n=0.105014, w0=(1.183e+06,'J/mol'), E0=(171575,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.6694644050553874e-15, var=2.116729755416145, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R - Total Standard Deviation in ln(k): 2.9166861328622327"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_8R!H->C", + kinetics = ArrheniusBM(A=(1708.21,'s^-1'), n=2.62955, w0=(1.0845e+06,'J/mol'), E0=(162976,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R -Total Standard Deviation in ln(k): 2.9166861328622327""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R -Total Standard Deviation in ln(k): 2.9166861328622327 +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 72, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_8R!H->N", - kinetics = ArrheniusBM(A=(6552.1,'s^-1'), n=2.29082, w0=(1.0845e+06,'J/mol'), E0=(167773,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_8R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_8R!H->N + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_N-8R!H->C", + kinetics = ArrheniusBM(A=(85500.5,'s^-1'), n=2.19797, w0=(1.0845e+06,'J/mol'), E0=(186561,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_N-8R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_8R!H->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_N-8R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_8R!H->N +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_N-8R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 73, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_N-8R!H->N", - kinetics = ArrheniusBM(A=(459.236,'s^-1'), n=2.68918, w0=(1.0845e+06,'J/mol'), E0=(145855,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_N-8R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_N-8R!H->N + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C", + kinetics = ArrheniusBM(A=(111514,'s^-1'), n=2.05353, w0=(1.0845e+06,'J/mol'), E0=(161295,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_N-8R!H->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_N-8R!H->N +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 74, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_8R!H->N", - kinetics = ArrheniusBM(A=(2.87851e+08,'s^-1'), n=1.30992, w0=(1.0845e+06,'J/mol'), E0=(187582,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_8R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_8R!H->N + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C", + kinetics = ArrheniusBM(A=(6.3077e+06,'s^-1'), n=1.41637, w0=(1.0845e+06,'J/mol'), E0=(156860,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_8R!H->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_8R!H->N +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 75, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_N-8R!H->N", - kinetics = ArrheniusBM(A=(6.1395e+07,'s^-1'), n=1.36832, w0=(1.0845e+06,'J/mol'), E0=(163924,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_N-8R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_N-8R!H->N - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O", + kinetics = ArrheniusBM(A=(2.01084e+12,'s^-1'), n=0.0883205, w0=(1.0845e+06,'J/mol'), E0=(183925,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.021492990850914453, var=5.303057773824753, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O + Total Standard Deviation in ln(k): 4.670580394351897"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_N-8R!H->N -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O +Total Standard Deviation in ln(k): 4.670580394351897""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_N-8R!H->N -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O +Total Standard Deviation in ln(k): 4.670580394351897 """, ) entry( index = 76, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->C", - kinetics = ArrheniusBM(A=(1017.11,'s^-1'), n=2.55399, w0=(1.0845e+06,'J/mol'), E0=(143955,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O", + kinetics = ArrheniusBM(A=(9.58447e+09,'s^-1'), n=0.427548, w0=(1.0845e+06,'J/mol'), E0=(167154,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.023199101818381307, var=14.082287951603485, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O + Total Standard Deviation in ln(k): 7.581333161482922"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O +Total Standard Deviation in ln(k): 7.581333161482922""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O +Total Standard Deviation in ln(k): 7.581333161482922 """, ) entry( index = 77, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->C", - kinetics = ArrheniusBM(A=(1.65185e+07,'s^-1'), n=1.51788, w0=(1.0845e+06,'J/mol'), E0=(159604,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C", + kinetics = ArrheniusBM(A=(2.6009e+07,'s^-1'), n=1.28561, w0=(1.0845e+06,'J/mol'), E0=(152714,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00720347818867495, var=1.1128229402110497, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C + Total Standard Deviation in ln(k): 2.1329027100546143"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C +Total Standard Deviation in ln(k): 2.1329027100546143""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C +Total Standard Deviation in ln(k): 2.1329027100546143 """, ) entry( index = 78, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->C", - kinetics = ArrheniusBM(A=(2.0173e+12,'s^-1'), n=0.0499164, w0=(1.0845e+06,'J/mol'), E0=(160428,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C", + kinetics = ArrheniusBM(A=(5.01614e+11,'s^-1'), n=0.272082, w0=(1.0845e+06,'J/mol'), E0=(164653,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0004677404420120619, var=2.2953718575893025, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C + Total Standard Deviation in ln(k): 3.038446033140682"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C +Total Standard Deviation in ln(k): 3.038446033140682""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C +Total Standard Deviation in ln(k): 3.038446033140682 """, ) entry( index = 79, - label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->C", - kinetics = ArrheniusBM(A=(8.27867e+08,'s^-1'), n=1.04991, w0=(1.0845e+06,'J/mol'), E0=(162025,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(1.84364e+21,'s^-1'), n=-3.37687, w0=(968000,'J/mol'), E0=(155107,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.12158036022019265, var=4.26315521405602, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R + Total Standard Deviation in ln(k): 4.4447369115914395"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 4.4447369115914395""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 4.4447369115914395 """, ) entry( index = 80, - label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R", - kinetics = ArrheniusBM(A=(2.29826e+14,'s^-1'), n=-1.58523, w0=(968000,'J/mol'), E0=(118901,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0013608568101268583, var=1.6674726433047609, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R - Total Standard Deviation in ln(k): 2.5921468035711666"""), + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing", + kinetics = ArrheniusBM(A=(1.32702e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(152192,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R -Total Standard Deviation in ln(k): 2.5921468035711666""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R -Total Standard Deviation in ln(k): 2.5921468035711666 +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 81, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_7C-inRing", - kinetics = ArrheniusBM(A=(1.25594e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(155092,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_7C-inRing + label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing", + kinetics = ArrheniusBM(A=(1.32702e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(151418,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_7C-inRing + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_7C-inRing +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 82, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_N-7C-inRing", - kinetics = ArrheniusBM(A=(1.98582e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(160232,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_N-7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_N-7C-inRing + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4C-R", + kinetics = ArrheniusBM(A=(7.94328e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(172170,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_N-7C-inRing + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_N-7C-inRing +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 83, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R", - kinetics = ArrheniusBM(A=(1.32702e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(116943,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R", + kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(170162,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 84, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H", - kinetics = ArrheniusBM(A=(8.37297e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(151179,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H + label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(168938,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H +BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 85, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H", - kinetics = ArrheniusBM(A=(3.61437e+13,'s^-1'), n=-0.487071, w0=(1.183e+06,'J/mol'), E0=(151204,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=3.255606157999161e-05, var=0.017017844750293856, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H - Total Standard Deviation in ln(k): 0.2616044249499389"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_8R!H->N", + kinetics = ArrheniusBM(A=(2.87851e+08,'s^-1'), n=1.30992, w0=(1.0845e+06,'J/mol'), E0=(187582,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_8R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_8R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H -Total Standard Deviation in ln(k): 0.2616044249499389""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_8R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H -Total Standard Deviation in ln(k): 0.2616044249499389 +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_8R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 86, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H", - kinetics = ArrheniusBM(A=(1.11936e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(158970,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_N-8R!H->N", + kinetics = ArrheniusBM(A=(6.1395e+07,'s^-1'), n=1.36832, w0=(1.0845e+06,'J/mol'), E0=(163924,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_N-8R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_N-8R!H->N Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_N-8R!H->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_N-8R!H->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 87, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H", - kinetics = ArrheniusBM(A=(1.99054e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(166153,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_8R!H->N", + kinetics = ArrheniusBM(A=(6552.1,'s^-1'), n=2.29082, w0=(1.0845e+06,'J/mol'), E0=(167773,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_8R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_8R!H->N Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_8R!H->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_8R!H->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 88, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R", - kinetics = ArrheniusBM(A=(85171.3,'s^-1'), n=2.12989, w0=(1.183e+06,'J/mol'), E0=(165322,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6638418747586526, var=1.1683510553150969, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R - Total Standard Deviation in ln(k): 3.8348683456525428"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_N-8R!H->N", + kinetics = ArrheniusBM(A=(459.236,'s^-1'), n=2.68918, w0=(1.0845e+06,'J/mol'), E0=(145855,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_N-8R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_N-8R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R -Total Standard Deviation in ln(k): 3.8348683456525428""", + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_N-8R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R -Total Standard Deviation in ln(k): 3.8348683456525428 +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_N-8R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 89, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(3.16053e+06,'s^-1'), n=1.87467, w0=(1.183e+06,'J/mol'), E0=(182477,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFILiOPSSi->O", + kinetics = ArrheniusBM(A=(1.65185e+07,'s^-1'), n=1.51788, w0=(1.0845e+06,'J/mol'), E0=(159604,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFILiOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 90, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R", - kinetics = ArrheniusBM(A=(6.96433e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(174127,'J/mol'), Tmin=(900,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFILiOPSSi->O", + kinetics = ArrheniusBM(A=(1017.11,'s^-1'), n=2.55399, w0=(1.0845e+06,'J/mol'), E0=(143955,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFILiOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 91, - label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R", - kinetics = ArrheniusBM(A=(6.5e+10,'s^-1'), n=0, w0=(968000,'J/mol'), E0=(139431,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFILiOPSSi->O", + kinetics = ArrheniusBM(A=(8.27867e+08,'s^-1'), n=1.04991, w0=(1.0845e+06,'J/mol'), E0=(160247,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFILiOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 92, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing", - kinetics = ArrheniusBM(A=(1.32702e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(152192,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFILiOPSSi->O", + kinetics = ArrheniusBM(A=(2.0173e+12,'s^-1'), n=0.0499164, w0=(1.0845e+06,'J/mol'), E0=(158672,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFILiOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFILiOPSSi->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 93, - label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing", - kinetics = ArrheniusBM(A=(1.32702e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(151418,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(1.34275e+16,'s^-1'), n=-2.11924, w0=(968000,'J/mol'), E0=(122130,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0013608568101268583, var=1.6674726433047609, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R + Total Standard Deviation in ln(k): 2.5921468035711666"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 2.5921468035711666""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 2.5921468035711666 """, ) entry( index = 94, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R", - kinetics = ArrheniusBM(A=(7.94328e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(172170,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 95, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R", - kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(170162,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 96, - label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R", - kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(168938,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R + label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R", + kinetics = ArrheniusBM(A=(6.5e+10,'s^-1'), n=0, w0=(968000,'J/mol'), E0=(139431,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R +BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) diff --git a/input/kinetics/families/Surface_Adsorption_Single/groups.py b/input/kinetics/families/Surface_Adsorption_Single/groups.py index 1dfa19329c..b1c84cd7af 100644 --- a/input/kinetics/families/Surface_Adsorption_Single/groups.py +++ b/input/kinetics/families/Surface_Adsorption_Single/groups.py @@ -33,7 +33,7 @@ group = """ multiplicity [2] -1 *1 R u1 +1 *1 [H,C,N,O,S,F,Cl,Br] u1 """, kinetics = None, ) @@ -214,7 +214,7 @@ L2: C L3: C-H L3: CH=O - L3: CH2-H + L3: CH2-H L2: N L3: N=O L2: O From 525a46a1128b8ca760ddad8b7f5a148221e2ce68 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Sat, 2 Apr 2022 20:39:45 -0400 Subject: [PATCH 51/81] add solvent parameters for ethylene carbonate --- input/solvation/libraries/solvent.py | 448 +++++++++++++++------------ 1 file changed, 245 insertions(+), 203 deletions(-) diff --git a/input/solvation/libraries/solvent.py b/input/solvation/libraries/solvent.py index f671bdf83e..1064e40353 100644 --- a/input/solvation/libraries/solvent.py +++ b/input/solvation/libraries/solvent.py @@ -17,7 +17,7 @@ Springer, The Netherlands: Dordrecht. The rest of the viscosity parameters are found from the DIPPR. -'alpha' and 'beta' are the SOLUTE parameters A and B that can be potentially used for intrinsic rate correction +'alpha' and 'beta' are the SOLUTE parameters A and B that can be potentially used for intrinsic rate correction in H-abstraction rxns. But these parameters are currently not used in RMG. 'eps' is the dielectric constant of a solvent. It is currently not used in RMG. @@ -25,7 +25,7 @@ 'name_in_coolprop' represents the solvent's name used in the external package CoolProp. CoolProp is used for fluid property calculation. If the solvent is not available in CoolProp, 'name_in_coolprop' is set to None. -'dataCount' stores the information on the number of data used to fit the Abraham and Mintz solvent parameters and +'dataCount' stores the information on the number of data used to fit the Abraham and Mintz solvent parameters and their associated solvation free energy and solvation enthalpy mean absolute error (MAE). Reference legend: @@ -78,7 +78,7 @@ dHsolvMAE = (1.04,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -120,7 +120,7 @@ dHsolvMAE = (0.5,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" alpha = 0.328, #primary alcohols beta = 0.45, #primary alcohols, @@ -164,7 +164,7 @@ dHsolvMAE = (0.35,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -206,7 +206,7 @@ dHsolvMAE = (0.31,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -248,7 +248,7 @@ dHsolvMAE = (0.27,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -290,7 +290,7 @@ dHsolvMAE = (0.29,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -332,7 +332,7 @@ dHsolvMAE = (0.47,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -374,7 +374,7 @@ dHsolvMAE = (0.37,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" beta = 0.05, # Note 24 in Snelgrove et al. 2001 Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., @@ -417,7 +417,7 @@ dHsolvMAE = (0.39,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -459,7 +459,7 @@ dHsolvMAE = (0.35,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -496,7 +496,7 @@ ), dataCount = None, shortDesc = u""" """, - longDesc = + longDesc = u""" The source of the Abarham and Mintz parameters is unknown. Viscosity parameters (A, B, C, D, E): the DIPPR @@ -537,7 +537,7 @@ dHsolvMAE = (0.71,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -579,7 +579,7 @@ dHsolvMAE = (0.53,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -621,7 +621,7 @@ dHsolvMAE = (0.3,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -663,7 +663,7 @@ dHsolvMAE = (0.53,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -705,7 +705,7 @@ dHsolvMAE = (0.34,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -747,7 +747,7 @@ dHsolvMAE = (0.38,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -789,7 +789,7 @@ dHsolvMAE = (0.29,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -831,7 +831,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -874,7 +874,7 @@ dHsolvMAE = (0.28,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -916,7 +916,7 @@ dHsolvMAE = (0.26,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -958,7 +958,7 @@ dHsolvMAE = (0.36,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" eps = 2.2 # aerage of range 2.0-2.4 Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., @@ -1001,7 +1001,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -1044,7 +1044,7 @@ dHsolvMAE = (0.51,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -1086,7 +1086,7 @@ dHsolvMAE = (0.4,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -1128,7 +1128,7 @@ dHsolvMAE = (0.57,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" [Abraham2012]: Michael H. Abraham and William E. Acree Jr Phys. Chem. Chem. Phys., 2012,14, 7433–7440 [Mohsen-Nia2012]: DOI: 10.1016/j.jct.2012.08.009 @@ -1168,7 +1168,7 @@ ), dataCount = None, shortDesc = u""" """, - longDesc = + longDesc = u""" [Abraham2016]: Michael H. Abraham and William E. Acree Jr J Solution Chem (2016) 45:861–874 [Mohsen-Nia2012]: DOI: 10.1016/j.jct.2012.08.009 @@ -1206,7 +1206,7 @@ ), dataCount = None, shortDesc = u""" """, - longDesc = + longDesc = u""" [JIRKAL2016]: DOI: 10.1556/1326.2016.28.1.06 [Gagliardi2007]: DOI: 10.1021/je700055p @@ -1244,7 +1244,7 @@ ), dataCount = None, shortDesc = u""" """, - longDesc = + longDesc = u""" [JIRKAL2016]: DOI: 10.1556/1326.2016.28.1.06 [Gagliardi2007]: DOI: 10.1021/je700055p @@ -1286,7 +1286,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -1329,7 +1329,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -1372,7 +1372,7 @@ dHsolvMAE = (0.41,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -1415,7 +1415,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -1458,7 +1458,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -1501,7 +1501,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -1544,7 +1544,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -1587,7 +1587,7 @@ dHsolvMAE = (0.06,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -1630,7 +1630,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -1673,7 +1673,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -1716,7 +1716,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -1759,7 +1759,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -1802,7 +1802,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -1845,7 +1845,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -1888,7 +1888,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -1931,7 +1931,7 @@ dHsolvMAE = (0.31,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -1974,7 +1974,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -2015,7 +2015,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -2056,7 +2056,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -2097,7 +2097,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -2140,7 +2140,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -2181,7 +2181,7 @@ dHsolvMAE = (0.34,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -2224,7 +2224,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -2267,7 +2267,7 @@ dHsolvMAE = (0.1,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -2310,7 +2310,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -2353,7 +2353,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -2396,7 +2396,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -2439,7 +2439,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -2482,7 +2482,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -2525,7 +2525,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -2566,7 +2566,7 @@ dHsolvMAE = (0.44,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -2609,7 +2609,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -2652,7 +2652,7 @@ dHsolvMAE = (0.41,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -2695,7 +2695,7 @@ dHsolvMAE = (0.48,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -2738,7 +2738,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -2781,7 +2781,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -2824,7 +2824,7 @@ dHsolvMAE = (0.3,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -2867,7 +2867,7 @@ dHsolvMAE = (0.4,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -2910,7 +2910,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -2953,7 +2953,7 @@ dHsolvMAE = (0.27,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -2996,7 +2996,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -3039,7 +3039,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -3082,7 +3082,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -3125,7 +3125,7 @@ dHsolvMAE = (0.31,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -3168,7 +3168,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -3211,7 +3211,7 @@ dHsolvMAE = (0.46,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -3254,7 +3254,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -3297,7 +3297,7 @@ dHsolvMAE = (0.55,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -3340,7 +3340,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -3383,7 +3383,7 @@ dHsolvMAE = (0.46,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -3426,7 +3426,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -3469,7 +3469,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -3512,7 +3512,7 @@ dHsolvMAE = (0.39,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -3555,7 +3555,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -3598,7 +3598,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -3639,7 +3639,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -3682,7 +3682,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -3725,7 +3725,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -3768,7 +3768,7 @@ dHsolvMAE = (0.41,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -3811,7 +3811,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -3854,7 +3854,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -3897,7 +3897,7 @@ dHsolvMAE = (0.46,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -3940,7 +3940,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -3983,7 +3983,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -4026,7 +4026,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -4069,7 +4069,7 @@ dHsolvMAE = (0.36,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -4112,7 +4112,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -4154,7 +4154,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -4196,7 +4196,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -4238,7 +4238,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -4281,7 +4281,7 @@ dHsolvMAE = (0.05,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -4324,7 +4324,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -4367,7 +4367,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -4410,7 +4410,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -4453,7 +4453,7 @@ dHsolvMAE = (0.3,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -4496,7 +4496,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -4539,7 +4539,7 @@ dHsolvMAE = (0.3,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -4582,7 +4582,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -4623,7 +4623,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -4664,7 +4664,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -4705,7 +4705,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -4746,7 +4746,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -4789,7 +4789,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -4832,7 +4832,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -4875,7 +4875,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -4918,7 +4918,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -4959,7 +4959,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -5000,7 +5000,7 @@ dHsolvMAE = (0.62,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -5043,7 +5043,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -5084,7 +5084,7 @@ dHsolvMAE = (0.18,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -5125,7 +5125,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -5166,7 +5166,7 @@ dHsolvMAE = (0.41,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -5209,7 +5209,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -5250,7 +5250,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -5291,7 +5291,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -5332,7 +5332,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -5373,7 +5373,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -5414,7 +5414,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -5455,7 +5455,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -5498,7 +5498,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -5541,7 +5541,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -5584,7 +5584,7 @@ dHsolvMAE = (0.36,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -5627,7 +5627,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -5670,7 +5670,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -5712,7 +5712,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -5755,7 +5755,7 @@ dHsolvMAE = (0.1,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -5798,7 +5798,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -5839,7 +5839,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -5881,7 +5881,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -5924,7 +5924,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -5967,7 +5967,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -6008,7 +6008,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -6051,7 +6051,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -6094,7 +6094,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -6137,7 +6137,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -6180,7 +6180,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -6223,7 +6223,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -6264,7 +6264,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -6307,7 +6307,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -6350,7 +6350,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -6393,7 +6393,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -6436,7 +6436,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -6479,7 +6479,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -6522,7 +6522,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -6565,7 +6565,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -6608,7 +6608,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -6651,7 +6651,7 @@ dHsolvMAE = (0.06,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -6694,7 +6694,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -6735,7 +6735,7 @@ dHsolvMAE = (0.44,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -6776,7 +6776,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -6817,7 +6817,7 @@ dHsolvMAE = (0.17,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -6860,7 +6860,7 @@ dHsolvMAE = (0.54,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -6903,7 +6903,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -6944,7 +6944,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -6987,7 +6987,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -7030,7 +7030,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -7073,7 +7073,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -7114,7 +7114,7 @@ dHsolvMAE = (0.12,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -7155,7 +7155,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -7196,7 +7196,7 @@ dHsolvMAE = (0.78,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -7239,7 +7239,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -7282,7 +7282,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -7325,7 +7325,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -7366,7 +7366,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -7409,7 +7409,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -7452,7 +7452,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -7493,7 +7493,7 @@ dHsolvMAE = (0.33,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -7536,7 +7536,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -7577,7 +7577,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -7618,7 +7618,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -7659,7 +7659,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -7700,7 +7700,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -7743,7 +7743,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -7786,7 +7786,7 @@ dHsolvMAE = (0.46,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -7827,7 +7827,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -7870,7 +7870,7 @@ dHsolvMAE = (0.04,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -7913,7 +7913,7 @@ dHsolvMAE = (0.18,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -7954,7 +7954,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -7997,7 +7997,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -8038,7 +8038,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -8079,7 +8079,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -8122,7 +8122,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -8165,7 +8165,7 @@ dHsolvMAE = (0.06,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -8206,7 +8206,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -8247,7 +8247,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -8288,7 +8288,7 @@ dHsolvMAE = (0.05,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -8331,7 +8331,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -8372,7 +8372,7 @@ dHsolvMAE = (0.09,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -8414,7 +8414,7 @@ dHsolvMAE = (0.16,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -8455,7 +8455,7 @@ dHsolvMAE = None, ), shortDesc = u""" """, - longDesc = + longDesc = u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -8498,7 +8498,7 @@ dHsolvMAE = (0.42,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -8539,7 +8539,7 @@ dHsolvMAE = (0.29,'kcal/mol'), ), shortDesc = u""" """, - longDesc = + longDesc = u""" Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. @@ -8589,3 +8589,45 @@ Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. """, ) + +entry( + index = 203, + label = "ethylene carbonate", + molecule = "C1COC(=O)O1", + solvent = SolventData( + s_g = 2.4387439563279862, + b_g = 0.8969589830673789, + e_g = -0.030733777813237134, + l_g = 0.5133206782899853, + a_g = 2.8036876740752743, + c_g = -0.09419329380137183, + s_h = -15.543715466931483, + b_h = -5.857711062713695, + e_h = 2.2564688777791893, + l_h = -5.402241881627756, + a_h = -29.551645315399217, + c_h = -4.180841258478225, + A = -47.078, + B = 2783.2, + C = 5.3617, + D = 0, + E = 0, + alpha = None, + beta = None, + eps = None, + name_in_coolprop = None, + ), + dataCount = DataCountSolvent( + dGsolvCount = 3080, + dGsolvMAE = (0.5840,'kcal/mol'), + dHsolvCount = 3080, + dHsolvMAE = (0.8473,'kcal/mol'), + ), + shortDesc = u""" """, + longDesc = +u""" +Abraham and Mintz parameters: fitted by Matt Johnson +Viscosity parameters are those of diethyl carbonate from (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., +Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +""", +) From 8e40c5f09b64cc7fd8efcc8c778e17eceac0a030 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Sat, 23 Apr 2022 20:06:07 -0400 Subject: [PATCH 52/81] add LithiumPrimaryThermo2 library --- .../thermo/libraries/LithiumPrimaryThermo2.py | 7820 +++++++++++++++++ 1 file changed, 7820 insertions(+) create mode 100644 input/thermo/libraries/LithiumPrimaryThermo2.py diff --git a/input/thermo/libraries/LithiumPrimaryThermo2.py b/input/thermo/libraries/LithiumPrimaryThermo2.py new file mode 100644 index 0000000000..eefc531dd8 --- /dev/null +++ b/input/thermo/libraries/LithiumPrimaryThermo2.py @@ -0,0 +1,7820 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "LithiumPrimaryThermo2" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 0, + label = "[Li]CC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91528,0.00697966,7.27699e-05,-2.12135e-07,2.06165e-10,11739.2,6.79126], Tmin=(10,'K'), Tmax=(260.263,'K')), + NASAPolynomial(coeffs=[2.96811,0.0215369,-1.11292e-05,2.77359e-09,-2.69065e-13,11788.5,10.0859], Tmin=(260.263,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (97.5975,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (178.761,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 1, 'C-H': 5, 'C-C': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 6], rotor symmetry: 3, max scan energy: 9.91 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.03518930 -0.74871887 0.00006422 +C 0.43464770 0.43791517 -0.00000873 +C -0.95199648 -0.22659637 0.00000238 +H 0.49221387 1.11531261 0.86569202 +H 0.49224113 1.11520975 -0.86578607 +H -1.09753223 -0.86913052 0.87582088 +H -1.09747493 -0.86932528 -0.87568607 +H -1.78974867 0.48532223 -0.00011267 +""", +) + +entry( + index = 1, + label = "[Li]C[C]C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.81246,0.0160469,7.63788e-05,-2.13178e-07,1.85449e-10,10095,8.29158], Tmin=(10,'K'), Tmax=(293.988,'K')), + NASAPolynomial(coeffs=[2.42263,0.034957,-2.01058e-05,5.61856e-09,-6.10844e-13,10176.7,13.2952], Tmin=(293.988,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (83.9236,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (249.434,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 1, 'C-H': 7, 'C-C': 2} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 6], rotor symmetry: 3, max scan energy: 14.86 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 4 F +A 1 2 5 F +D 5 1 2 3 F +D 1 2 4 9 F +pivots: [2, 4], dihedral: [1, 2, 4, 9], rotor symmetry: 3, max scan energy: 14.89 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +A 1 2 5 F +D 3 1 2 4 F +D 4 2 3 7 F + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00134579 2.25719199 -0.30913837 +C 0.00004247 0.34879153 0.31430228 +C -1.24958812 -0.44032209 -0.09336201 +C 1.24919570 -0.44120286 -0.09314786 +H -0.00005373 0.38267220 1.41602123 +H -1.35041418 -0.51648667 -1.18357817 +H -1.24058640 -1.47844267 0.28152510 +H -2.17376673 0.01724586 0.27662530 +H 2.17364480 0.01579053 0.27688035 +H 1.23946359 -1.47928758 0.28181877 +H 1.35003872 -0.51751959 -1.18335651 +""", +) + +entry( + index = 2, + label = "[Li]C[C][C]C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.75399,0.0219907,0.000115131,-3.29652e-07,2.9409e-10,6385.12,8.15021], Tmin=(10,'K'), Tmax=(286.938,'K')), + NASAPolynomial(coeffs=[1.75336,0.0498799,-3.06625e-05,9.08165e-09,-1.03722e-12,6499.93,15.3043], Tmin=(286.938,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (53.0908,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (320.107,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-Li': 1, 'C-C': 3} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 6], rotor symmetry: 3, max scan energy: 19.29 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 4 F +A 1 2 3 F +A 1 2 5 F +D 5 1 2 3 F +D 1 2 4 9 F +pivots: [2, 4], dihedral: [1, 2, 4, 9], rotor symmetry: 3, max scan energy: 19.26 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 4 F +A 1 2 3 F +A 1 2 5 F +D 3 1 2 4 F +D 1 2 5 12 F +pivots: [2, 5], dihedral: [1, 2, 5, 12], rotor symmetry: 3, max scan energy: 19.27 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 4 F +A 1 2 3 F +A 1 2 5 F +D 4 1 2 5 F +D 1 2 3 7 F + + +External symmetry: 3, optical isomers: 1 + +Geometry: +Li -0.00117184 0.00312281 -2.30674664 +C 0.00002867 0.00065279 -0.28823262 +C -0.26415506 -1.40146105 0.26481765 +C -1.08157280 0.92917348 0.26817070 +C 1.34602672 0.47182044 0.26651255 +H 0.49916621 -2.12555688 -0.04337504 +H -1.23505436 -1.80111332 -0.05083473 +H -0.26968296 -1.40820933 1.37246087 +H -2.09024039 0.63346901 -0.04357234 +H -1.08639800 0.93091853 1.37583760 +H -0.93992179 1.97156476 -0.04066053 +H 1.59368068 1.49385900 -0.04349913 +H 1.35257358 0.47260121 1.37415593 +H 2.17688202 -0.17164625 -0.04587023 +""", +) + +entry( + index = 3, + label = "[Li]C=C", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90371,0.00845074,1.28281e-05,-2.26902e-08,9.96753e-12,24034.1,6.34678], Tmin=(10,'K'), Tmax=(762.648,'K')), + NASAPolynomial(coeffs=[3.12482,0.0160533,-9.04293e-06,2.47568e-09,-2.64362e-13,24050.6,9.22278], Tmin=(762.648,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (199.823,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 1, 'C-H': 3, 'C=C': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.02078934 -0.50340026 0.00000000 +C 0.29730105 0.42362447 0.00000000 +C -0.86825847 -0.23931511 0.00000000 +H 0.13780912 1.51027996 0.00000000 +H -0.92460486 -1.33065804 0.00000000 +H -1.84829458 0.24536071 0.00000000 +""", +) + +entry( + index = 4, + label = "[Li]C[C]=C", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91948,0.0084227,0.000163493,-8.11532e-07,1.40674e-09,19958.2,7.64174], Tmin=(10,'K'), Tmax=(144.791,'K')), + NASAPolynomial(coeffs=[3.30103,0.0255078,-1.35021e-05,3.40427e-09,-3.30408e-13,19976.1,9.43027], Tmin=(144.791,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (166.15,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (203.705,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 1, 'C-H': 5, 'C=C': 1, 'C-C': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 5], rotor symmetry: 3, max scan energy: 6.89 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 4 1 2 3 F + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.67166910 1.35997921 0.00292056 +C 0.08129500 0.34485885 0.00003565 +C -1.38992308 0.06145104 -0.00138774 +C 0.92400205 -0.69933853 -0.00137406 +H -1.63803453 -1.00986046 -0.00383839 +H -1.86612646 0.51740096 0.87148348 +H -1.86524651 0.52115055 -0.87277435 +H 2.02683455 -0.59335697 -0.00048633 +H 0.63423709 -1.75537551 -0.00378542 +""", +) + +entry( + index = 5, + label = "[Li]CtC", + molecule = +""" +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.44518,0.00371718,3.94555e-05,-1.0954e-07,8.51928e-11,32573.4,5.76229], Tmin=(10,'K'), Tmax=(466.187,'K')), + NASAPolynomial(coeffs=[4.3019,0.00685299,-4.37587e-06,1.39287e-09,-1.72286e-13,32379.6,1.06079], Tmin=(466.187,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (270.823,'kJ/mol'), + Cp0 = (29.1007,'J/(mol*K)'), + CpInf = (78.9875,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C#C': 1, 'C-H': 1, 'C-Li': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.00000415 -0.00010459 2.14727859 +C 0.00001290 0.00010300 0.24222456 +C -0.00001948 -0.00001522 -0.97547300 +H 0.00005191 -0.00021293 -2.04255193 +""", +) + +entry( + index = 6, + label = "[Li]OCO", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90799,0.00741544,7.61269e-05,-2.07885e-07,1.72674e-10,-53302.6,8.55141], Tmin=(10,'K'), Tmax=(389.343,'K')), + NASAPolynomial(coeffs=[3.31581,0.0222007,-1.43588e-05,4.45385e-09,-5.28639e-13,-53322.4,10.0028], Tmin=(389.343,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-443.178,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'H-O': 1, 'C-H': 2, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.The rotor scan has a barrier of 203.72 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 7], invalidation reason: The rotor scan has a barrier of 54.31 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.17635125 -1.55210447 0.02881330 +O -1.17256044 -0.11473417 0.00720275 +C -0.14328864 0.69757968 -0.00251405 +O 1.11622510 -0.19267435 -0.05081489 +H -0.04893121 1.33911932 -0.89702753 +H -0.00456425 1.31163500 0.90942333 +H 1.88194102 0.26781907 0.29074813 +""", +) + +entry( + index = 7, + label = "[Li]OCN", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 Li u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95205,0.00304831,8.52008e-05,-1.73749e-07,1.11409e-10,-28911,8.48663], Tmin=(10,'K'), Tmax=(486.29,'K')), + NASAPolynomial(coeffs=[2.17892,0.0268667,-1.67502e-05,5.06353e-09,-5.90937e-13,-28847.7,14.6401], Tmin=(486.29,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-240.392,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 1, 'H-N': 2, 'C-H': 2, 'Li-O': 1, 'C-N': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: The rotor scan has a barrier of 65.50 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 7], invalidation reason: Bond ([[1, 4]]) broke during the scan.The rotor scan has a barrier of 100.29 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.36845226 -1.56229284 0.00477104 +O -1.21307816 -0.06130424 -0.00240389 +C -0.10078536 0.68805134 0.00220051 +N 1.13941843 -0.21967494 -0.00077473 +H -0.00047509 1.33422767 0.89566577 +H -0.00004944 1.34430440 -0.88374824 +H 1.72488458 -0.04035429 0.80443428 +H 1.71323168 -0.04938896 -0.81632012 +""", +) + +entry( + index = 8, + label = "[Li]OC=N", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,D} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95938,0.00239786,5.75123e-05,-1.09928e-07,6.4129e-11,-30837.7,7.46754], Tmin=(10,'K'), Tmax=(554.645,'K')), + NASAPolynomial(coeffs=[2.85015,0.0194241,-1.29458e-05,4.10256e-09,-4.94812e-13,-30853.5,10.9135], Tmin=(554.645,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-256.415,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 1, 'C-H': 1, 'C=N': 1, 'Li-O': 1, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.21902696 -1.56328323 -0.00000190 +O -1.14058366 0.06053324 0.00000992 +C 0.01701437 0.57313850 -0.00000253 +N 1.09003537 -0.17933616 -0.00000060 +H 0.09814440 1.67380590 -0.00000592 +H 1.94883938 0.34726104 -0.00000145 +""", +) + +entry( + index = 9, + label = "[Li]OCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 Li u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78527,0.0240446,-7.01043e-05,2.19126e-07,-2.15094e-10,-29415.9,9.52113], Tmin=(10,'K'), Tmax=(396.387,'K')), + NASAPolynomial(coeffs=[1.22624,0.0300511,-1.78431e-05,5.10522e-09,-5.65326e-13,-29057.4,21.4627], Tmin=(396.387,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-244.588,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (199.547,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'Li-O': 1, 'C-C': 1, 'C-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 0.02 kJ/mol (set as a FreeRotor) +pivots: [3, 4], dihedral: [2, 3, 4, 7], rotor symmetry: 3, max scan energy: 15.00 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.43610695 -0.64117775 -0.00171087 +O 1.00196542 0.05106032 0.00100417 +C -0.24728768 0.61468689 0.00329746 +C -1.35935388 -0.43034363 0.00018317 +H -0.39130442 1.26555266 0.88499490 +H -0.39195220 1.27140880 -0.87393420 +H -1.27757695 -1.07037351 0.88268601 +H -1.27812348 -1.06453984 -0.88657734 +H -2.34945561 0.03586853 0.00197986 +""", +) + +entry( + index = 10, + label = "[Li]OC[C]C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 O u0 p2 c0 {1,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 Li u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.73327,0.0229466,3.09263e-05,-6.51172e-08,3.28838e-11,-34510.1,10.5621], Tmin=(10,'K'), Tmax=(663.667,'K')), + NASAPolynomial(coeffs=[2.36108,0.0389696,-2.28107e-05,6.46424e-09,-7.10939e-13,-34498.7,15.3332], Tmin=(663.667,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-286.965,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (270.22,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 7, 'C-C': 2, 'Li-O': 1, 'C-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 0.02 kJ/mol (set as a FreeRotor) +pivots: [3, 4], dihedral: [2, 3, 4, 7], rotor symmetry: 3, max scan energy: 14.78 kJ/mol +pivots: [3, 5], dihedral: [2, 3, 5, 10], rotor symmetry: 3, max scan energy: 14.85 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -2.71154165 -0.01425702 0.33598432 +O -1.17468615 -0.00604400 -0.08722836 +C 0.16374710 0.00110997 -0.39276185 +C 0.85529442 -1.25210410 0.14545363 +C 0.84149781 1.26237723 0.14415155 +H 0.30336422 0.00129875 -1.49078010 +H 0.37461763 -2.14587596 -0.25817720 +H 1.91653205 -1.28157414 -0.11871183 +H 0.76879355 -1.28246616 1.23600917 +H 0.75430984 1.29300690 1.23463858 +H 0.35134431 2.15046297 -0.26062779 +H 1.90243832 1.30306468 -0.11970275 +""", +) + +entry( + index = 11, + label = "[Li]OC[C][C]C", + molecule = +""" +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90132,0.0109021,0.000367825,-1.64377e-06,2.54824e-09,-39789.9,8.7177], Tmin=(10,'K'), Tmax=(162.25,'K')), + NASAPolynomial(coeffs=[2.13479,0.054455,-3.48385e-05,1.08053e-08,-1.28913e-12,-39732.6,14.0275], Tmin=(162.25,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-330.61,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (345.051,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-C': 3, 'Li-O': 1, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: not a torsional mode (angles = 179.93, 109.71 degrees) +pivots: [3, 4], dihedral: [2, 3, 4, 7], rotor symmetry: 3, max scan energy: 15.35 kJ/mol +pivots: [3, 5], dihedral: [2, 3, 5, 10], rotor symmetry: 3, max scan energy: 15.35 kJ/mol +pivots: [3, 6], dihedral: [2, 3, 6, 13], rotor symmetry: 3, max scan energy: 15.35 kJ/mol + + +External symmetry: 3, optical isomers: 1 + +Geometry: +Li 2.86193480 0.00146544 -0.00238292 +O 1.26648577 0.00148831 -0.00192426 +C -0.11092658 0.00019535 -0.00054832 +C -0.62943295 -0.56417428 -1.33040520 +C -0.62968387 1.43382917 0.17709789 +C -0.62659706 -0.87038080 1.15372616 +H -0.26019088 -1.58353894 -1.46715692 +H -1.72221245 -0.58315856 -1.37590546 +H -0.25950980 0.04505232 -2.15871115 +H -0.26479114 2.06205712 -0.63917655 +H -1.72245314 1.48189943 0.18857944 +H -0.25519190 1.84687705 1.11688292 +H -0.25569712 -0.47882422 2.10409062 +H -1.71925970 -0.90171220 1.19479269 +H -0.25551169 -1.89183175 1.03932454 +""", +) + +entry( + index = 12, + label = "[Li]OCtC", + molecule = +""" +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {5,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90844,0.00604744,6.35292e-05,-1.7051e-07,1.27253e-10,-1297.66,7.29513], Tmin=(10,'K'), Tmax=(486.906,'K')), + NASAPolynomial(coeffs=[5.43676,0.0113582,-7.87145e-06,2.61136e-09,-3.28999e-13,-1658.27,-1.15301], Tmin=(486.906,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-10.8082,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-H': 1, 'C-O': 1, 'C#C': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.35884252 -1.51459863 -0.00000060 +O -1.15444060 0.26187038 0.00000082 +C 0.07224523 0.35647218 -0.00000101 +C 1.26365030 0.00906425 -0.00000033 +H 2.30248490 0.24706598 -0.00001198 +""", +) + +entry( + index = 13, + label = "[Li]ON", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 Li u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.06754,-0.00674233,8.50786e-05,-1.62332e-07,1.0051e-10,-8019.64,6.2681], Tmin=(10,'K'), Tmax=(520.598,'K')), + NASAPolynomial(coeffs=[3.00368,0.0136143,-8.67681e-06,2.67941e-09,-3.17129e-13,-8073.96,9.12058], Tmin=(520.598,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-66.6867,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-O': 1, 'Li-O': 1, 'H-N': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 3]]) broke during the scan.Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.98802110 -1.07093226 -0.00034366 +O -0.52794903 0.56266134 0.00010067 +N 0.67599675 -0.20341536 0.00007690 +H 1.22764743 0.06777622 0.80895387 +H 1.22805234 0.06840637 -0.80830535 +""", +) + +entry( + index = 14, + label = "[Li]ONC", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 O u0 p2 c0 {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 Li u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94426,0.00361654,8.68157e-05,-1.86241e-07,1.24574e-10,-9263.13,8.53808], Tmin=(10,'K'), Tmax=(476.292,'K')), + NASAPolynomial(coeffs=[2.62506,0.0254458,-1.57881e-05,4.76238e-09,-5.55815e-13,-9259.41,12.6439], Tmin=(476.292,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-77.03,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (178.761,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 1, 'C-H': 3, 'Li-O': 1, 'N-O': 1, 'C-N': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: The rotor scan has a barrier of 40.04 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +pivots: [3, 4], dihedral: [2, 3, 4, 6], rotor symmetry: 3, max scan energy: 13.50 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.55364894 -0.93461118 0.49653840 +O 0.99418127 0.60300798 0.03328543 +N 0.00262445 -0.32533751 -0.37905790 +C -1.28441370 0.02722566 0.19931469 +H -0.08394086 -0.24091101 -1.38765376 +H -2.05876040 -0.63873575 -0.19298446 +H -1.23870027 -0.08988274 1.28345950 +H -1.54469616 1.06855863 -0.01782818 +""", +) + +entry( + index = 15, + label = "[Li]ON[C]C", + molecule = +""" +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.79813,0.0201331,3.05763e-05,-5.84027e-08,2.68026e-11,-7532.34,10.0697], Tmin=(10,'K'), Tmax=(766.587,'K')), + NASAPolynomial(coeffs=[3.35818,0.0342042,-1.99983e-05,5.61797e-09,-6.1074e-13,-7810.88,9.81851], Tmin=(766.587,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-62.6365,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (245.277,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 6, 'C-N': 2, 'Li-O': 1, 'N-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 0.18 kJ/mol (set as a FreeRotor) +pivots: [3, 4], dihedral: [2, 3, 4, 6], rotor symmetry: 3, max scan energy: 19.43 kJ/mol +pivots: [3, 5], dihedral: [2, 3, 5, 9], rotor symmetry: 3, max scan energy: 19.43 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -2.67660670 -0.00411615 0.26863706 +O -1.12881978 -0.00193126 -0.08102896 +N 0.20771500 0.00041736 -0.43649438 +C 0.81784732 -1.18845336 0.11230360 +C 0.81354467 1.19162282 0.11198830 +H 1.88116311 -1.20592873 -0.13848781 +H 0.34227824 -2.06713381 -0.32491546 +H 0.70327976 -1.23783452 1.21048116 +H 1.87679210 1.21288130 -0.13878869 +H 0.33482673 2.06847560 -0.32546243 +H 0.69877246 1.24084738 1.21014755 +""", +) + +entry( + index = 16, + label = "[Li]ONO", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {6,S} +3 N u0 p1 c0 {1,S} {2,S} {5,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93143,0.00419504,6.65356e-05,-1.44751e-07,9.25028e-11,-17534.2,8.51206], Tmin=(10,'K'), Tmax=(537.987,'K')), + NASAPolynomial(coeffs=[4.16009,0.0173973,-1.18247e-05,3.84029e-09,-4.73444e-13,-17774.5,5.54635], Tmin=(537.987,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-145.811,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-O': 2, 'H-N': 1, 'H-O': 1, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for [Li]ONO exists which is 21.71 kJ/mol lower. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 6], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 0.78229900 -0.48363500 -0.98860400 +O 1.26097500 -0.28792100 0.65867800 +N 0.08335800 0.08383700 0.98864800 +O -0.86325700 0.10599900 -0.72282200 +H 0.01380900 1.12004900 0.99443600 +H -1.70006600 -0.29064700 -0.46647500 +""", +) + +entry( + index = 17, + label = "[Li]ON=O", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94597,0.00351547,4.35431e-05,-1.06826e-07,7.50278e-11,-22668.8,6.72101], Tmin=(10,'K'), Tmax=(498.207,'K')), + NASAPolynomial(coeffs=[4.33893,0.0104673,-7.81722e-06,2.61963e-09,-3.24698e-13,-22833.4,3.84016], Tmin=(498.207,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-188.492,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-O': 1, 'Li-O': 1, 'N=O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.The rotor scan has a barrier of 82.08 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 0.00167253 -1.56651574 0.00000000 +O -1.04905971 -0.00548014 0.00000000 +N -0.00061034 0.68174164 0.00000000 +O 1.04916772 -0.00343814 0.00000000 +""", +) + +entry( + index = 18, + label = "[Li]N", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96541,0.0021667,2.85603e-05,-6.7189e-08,4.5766e-11,3299.87,2.9137], Tmin=(10,'K'), Tmax=(522.598,'K')), + NASAPolynomial(coeffs=[4.51009,0.00558866,-3.04998e-06,9.30272e-10,-1.17229e-13,3139.28,-0.352375], Tmin=(522.598,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (27.4262,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 1, 'H-N': 2} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li -1.40647173 0.00028944 0.00007673 +N 0.33083818 -0.00003900 0.00010084 +H 0.95249706 0.79904741 0.00061353 +H 0.95111847 -0.80020635 0.00061242 +""", +) + +entry( + index = 19, + label = "[Li]NC", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.75569,0.0250946,-8.3018e-05,1.86333e-07,-1.4379e-10,6985.38,7.00171], Tmin=(10,'K'), Tmax=(452.751,'K')), + NASAPolynomial(coeffs=[2.7145,0.0186738,-9.99698e-06,2.6122e-09,-2.67638e-13,7239.75,12.9677], Tmin=(452.751,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (58.0761,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (153.818,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 1, 'C-H': 3, 'Li-N': 1, 'C-N': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 5], rotor symmetry: 1, max scan energy: 7.28 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 4 1 2 3 F +D 2 3 5 6 F +D 4 1 2 3 F +D 2 3 5 7 F + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.96298665 -0.54202406 0.00417884 +N 0.44856891 0.32006560 -0.00095947 +C -0.91649696 -0.16298433 0.00006451 +H 0.41265082 1.33263920 -0.00544698 +H -1.50254527 0.14130195 -0.88373213 +H -1.50391306 0.14894078 0.88028419 +H -0.93480561 -1.26068913 0.00480503 +""", +) + +entry( + index = 20, + label = "[Li]NCC", + molecule = +""" +1 N u0 p1 c0 {2,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.62017,0.0399853,-0.00012608,3.01413e-07,-2.52324e-10,2425.43,8.58931], Tmin=(10,'K'), Tmax=(417.684,'K')), + NASAPolynomial(coeffs=[2.21841,0.031708,-1.84195e-05,5.18401e-09,-5.66887e-13,2731.83,16.3943], Tmin=(417.684,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (20.1555,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (224.491,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 1, 'C-H': 5, 'Li-N': 1, 'C-C': 1, 'C-N': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 10.68 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 1 2 3 F +pivots: [3, 4], dihedral: [2, 3, 4, 8], rotor symmetry: 3, max scan energy: 16.23 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.61598454 -1.46502765 0.00501984 +N 1.10985091 0.21136348 0.00059992 +C -0.24817169 0.70274217 -0.00063483 +C -1.23929028 -0.45268036 -0.00034931 +H 1.73535955 1.00720241 -0.00148437 +H -0.47588165 1.33467780 0.87628836 +H -0.47465311 1.33316429 -0.87892590 +H -1.09890369 -1.07791260 0.88965586 +H -1.09905264 -1.07834767 -0.88999954 +H -2.27680449 -0.11034948 -0.00015054 +""", +) + +entry( + index = 21, + label = "[Li]NC[C]C", + molecule = +""" +1 N u0 p1 c0 {2,S} {5,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78448,0.01961,0.000114761,-3.48297e-07,3.34838e-10,-2456.87,10.1387], Tmin=(10,'K'), Tmax=(265.227,'K')), + NASAPolynomial(coeffs=[2.12315,0.0446652,-2.69402e-05,7.88019e-09,-8.92296e-13,-2368.75,15.9487], Tmin=(265.227,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-20.422,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (299.321,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 1, 'C-H': 7, 'C-C': 2, 'Li-N': 1, 'C-N': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [3, 4], dihedral: [2, 3, 4, 8], rotor symmetry: 3, max scan energy: 15.49 kJ/mol +pivots: [3, 5], dihedral: [2, 3, 5, 11], rotor symmetry: 3, max scan energy: 16.06 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 2.45483180 0.27099901 -0.61232808 +N 0.97169478 0.82313474 0.14077283 +C -0.19964267 0.02205479 0.41281532 +C -1.46115558 0.55306777 -0.27487919 +C 0.05970171 -1.41688511 -0.02351438 +H 0.77939210 1.77269387 0.43704585 +H -0.42282929 -0.01726882 1.49587795 +H -1.31919390 0.55849098 -1.35993462 +H -1.66127930 1.58114795 0.03735614 +H -2.34557719 -0.04843032 -0.03890031 +H 0.93026876 -1.82796249 0.49925254 +H -0.78765735 -2.07474673 0.18318827 +H 0.24749137 -1.45363215 -1.10468196 +""", +) + +entry( + index = 22, + label = "[Li]NC[C][C]C", + molecule = +""" +1 N u0 p1 c0 {2,S} {6,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.76729,0.0193321,0.000231786,-7.11871e-07,6.70784e-10,-7276.62,10.1214], Tmin=(10,'K'), Tmax=(346.57,'K')), + NASAPolynomial(coeffs=[2.77075,0.0559341,-3.527e-05,1.08196e-08,-1.27943e-12,-7358.29,11.6983], Tmin=(346.57,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-60.4677,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (365.837,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'H-N': 1, 'C-C': 3, 'Li-N': 1, 'C-N': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 3, max scan energy: 9.22 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 7 1 2 3 F +pivots: [3, 4], dihedral: [2, 3, 4, 8], rotor symmetry: 3, max scan energy: 17.01 kJ/mol +pivots: [3, 5], dihedral: [2, 3, 5, 11], rotor symmetry: 3, max scan energy: 16.37 kJ/mol +pivots: [3, 6], dihedral: [2, 3, 6, 14], rotor symmetry: 3, max scan energy: 16.39 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -2.73622682 0.02689338 -0.28940168 +N -1.07322095 0.10498286 -0.83590572 +C 0.12105641 0.00323669 -0.02084057 +C -0.31244159 -0.18980885 1.43504264 +C 0.97597497 1.27840273 -0.11191641 +C 0.98725818 -1.19780420 -0.43629550 +H -0.78120309 0.23393216 -1.79865693 +H -0.90781695 -1.10461607 1.53521082 +H 0.53927609 -0.27769193 2.11389534 +H -0.91282522 0.66394743 1.76965791 +H 0.38940197 2.14388524 0.20470342 +H 1.88013143 1.22258381 0.50352922 +H 1.28473341 1.44822311 -1.14709888 +H 1.30184916 -1.08922422 -1.47794981 +H 1.88832702 -1.29695702 0.17821738 +H 0.40759704 -2.12061238 -0.36029317 +""", +) + +entry( + index = 23, + label = "[Li]NO", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95749,0.00237177,4.62145e-05,-8.64002e-08,4.75039e-11,-656.897,6.67509], Tmin=(10,'K'), Tmax=(614.483,'K')), + NASAPolynomial(coeffs=[3.5257,0.0156179,-1.15939e-05,3.95429e-09,-5.00369e-13,-800.846,6.94486], Tmin=(614.483,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-5.48116,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (103.931,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-O': 1, 'Li-N': 1, 'H-N': 1, 'H-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 5], rotor symmetry: 1, max scan energy: 128.32 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 4 F +D 4 1 2 3 F +B 1 3 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.25026662 -1.43006095 -0.01355181 +N -0.75661108 0.26820749 0.12277870 +O 0.73826025 0.10867040 -0.10801651 +H -0.99205942 0.96770621 -0.57414437 +H 1.13381725 0.58321059 0.62267065 +""", +) + +entry( + index = 24, + label = "[Li]N=O", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 Li u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.4681,0.00235635,2.23974e-05,-6.83578e-08,5.87588e-11,21637.1,5.7564], Tmin=(10,'K'), Tmax=(414.146,'K')), + NASAPolynomial(coeffs=[3.73483,0.00460715,-3.23769e-06,1.05083e-09,-1.28395e-13,21573.6,4.20496], Tmin=(414.146,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (179.901,'kJ/mol'), + Cp0 = (29.1007,'J/(mol*K)'), + CpInf = (54.0441,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 1, 'N=O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00000000 -0.00012569 1.97167093 +N 0.00000000 0.00013181 0.24282062 +O 0.00000000 -0.00006820 -0.95188386 +""", +) + +entry( + index = 25, + label = "[Li]N=C", + molecule = +""" +1 N u0 p1 c0 {2,D} {3,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83557,0.0141172,-2.70687e-05,4.40958e-08,-2.71128e-11,17218,4.88537], Tmin=(10,'K'), Tmax=(563.802,'K')), + NASAPolynomial(coeffs=[3.23751,0.0124767,-7.05137e-06,1.91751e-09,-2.03003e-13,17379,8.25719], Tmin=(563.802,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (143.149,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=N': 1, 'Li-N': 1, 'C-H': 2} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 2.05213685 -0.00062105 -0.00039192 +N 0.33517664 0.00050873 0.00034250 +C -0.90883921 -0.00026548 -0.00018643 +H -1.52550321 0.92408078 -0.00046447 +H -1.52429411 -0.92539737 -0.00046062 +""", +) + +entry( + index = 26, + label = "[Li]S", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96923,0.0019845,1.99192e-05,-5.32821e-08,3.90783e-11,-5024.44,5.08461], Tmin=(10,'K'), Tmax=(504.914,'K')), + NASAPolynomial(coeffs=[4.66999,0.00286084,-1.78023e-06,5.82381e-10,-7.59105e-14,-5177.14,1.37135], Tmin=(504.914,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-41.7832,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 1, 'H-S': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.84021343 -0.04837003 0.00000000 +S -0.30984691 0.08578287 0.00000000 +H -0.56302646 -1.22984230 0.00000000 +""", +) + +entry( + index = 27, + label = "[Li]SCO", + molecule = +""" +1 S u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.8922,0.00779817,8.95013e-05,-2.45311e-07,1.97055e-10,-30224.6,8.95804], Tmin=(10,'K'), Tmax=(428.303,'K')), + NASAPolynomial(coeffs=[4.21973,0.0210282,-1.38803e-05,4.40133e-09,-5.31966e-13,-30402.1,5.91142], Tmin=(428.303,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-251.306,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 1, 'H-O': 1, 'C-H': 2, 'C-S': 1, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[3, 5]]) broke during the scan.Bond ([[3, 6]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 7], invalidation reason: Bond ([[1, 4]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.27878656 -1.69162834 0.00065546 +S -1.17132577 -0.02830291 0.00050671 +C 0.42940315 0.77604316 0.00079031 +O 1.47927937 -0.25695500 -0.00090280 +H 0.57320394 1.38909316 -0.89157228 +H 0.57377620 1.38664850 0.89474598 +H 2.34843195 0.14509441 0.00125362 +""", +) + +entry( + index = 28, + label = "[Li]SCC", + molecule = +""" +1 S u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.49884,0.0535066,-0.000219761,5.11558e-07,-4.17968e-10,-7033.24,9.72394], Tmin=(10,'K'), Tmax=(407.226,'K')), + NASAPolynomial(coeffs=[3.30783,0.0267196,-1.55122e-05,4.33894e-09,-4.70525e-13,-6780.02,13.392], Tmin=(407.226,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-58.4932,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (199.547,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 1, 'C-H': 5, 'C-C': 1, 'C-S': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 4.99 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +pivots: [3, 4], dihedral: [2, 3, 4, 7], rotor symmetry: 3, max scan energy: 19.24 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +D 1 2 3 6 F + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.68742196 -1.96161478 -0.00058951 +S -1.14721804 0.14470484 0.00073877 +C 0.56935598 0.75882025 0.00113963 +C 1.63788342 -0.32608314 -0.00030472 +H 0.70613436 1.39403171 0.87867155 +H 0.70582834 1.39603278 -0.87498393 +H 1.55709214 -0.95561089 -0.89532704 +H 2.64868479 0.09193209 -0.00012853 +H 1.55759998 -0.95750393 0.89343991 +""", +) + +entry( + index = 29, + label = "[Li]SC[C]C", + molecule = +""" +1 S u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.5658,0.0385261,-2.30346e-05,6.2452e-09,-5.18716e-13,-11193.1,12.0501], Tmin=(10,'K'), Tmax=(1345.47,'K')), + NASAPolynomial(coeffs=[9.41805,0.0248402,-1.19156e-05,2.78666e-09,-2.57144e-13,-13103.9,-19.169], Tmin=(1345.47,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-93.1063,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (270.22,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 1, 'C-H': 7, 'C-C': 2, 'C-S': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 7.50 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +pivots: [3, 4], dihedral: [2, 3, 4, 7], rotor symmetry: 3, max scan energy: 15.82 kJ/mol +pivots: [3, 5], dihedral: [2, 3, 5, 10], rotor symmetry: 3, max scan energy: 22.00 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +D 1 2 3 6 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.79291558 -1.37795421 -0.71661255 +S 1.22517642 0.54119316 0.08316653 +C -0.50250001 0.03234947 0.41600661 +C -1.48742786 0.93915620 -0.31105078 +C -0.76906447 -1.43050446 0.06805925 +H -0.65837890 0.14731660 1.49235103 +H -1.36026420 0.84981028 -1.39327832 +H -1.31600404 1.98209122 -0.04526828 +H -2.52260017 0.68238043 -0.06072795 +H -0.12041377 -2.10397876 0.64182724 +H -0.62799840 -1.60454468 -1.00872829 +H -1.79867568 -1.72460592 0.29254400 +""", +) + +entry( + index = 30, + label = "[Li]SC[C][C]C", + molecule = +""" +1 S u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.84433,0.0179394,0.000365074,-1.91039e-06,3.45489e-09,-15900.5,10.4383], Tmin=(10,'K'), Tmax=(138.979,'K')), + NASAPolynomial(coeffs=[2.55488,0.0550514,-3.54726e-05,1.0981e-08,-1.30286e-12,-15864.6,14.1145], Tmin=(138.979,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-131.585,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (345.051,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'Li-S': 1, 'C-C': 3, 'C-S': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [3, 4], dihedral: [2, 3, 4, 7], rotor symmetry: 3, max scan energy: 17.64 kJ/mol +pivots: [3, 5], dihedral: [2, 3, 5, 10], rotor symmetry: 3, max scan energy: 25.07 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 1 2 3 6 F +pivots: [3, 6], dihedral: [2, 3, 6, 13], rotor symmetry: 3, max scan energy: 17.61 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.16443688 -1.35467533 -0.00864259 +S 1.32287116 0.62769299 0.00234900 +C -0.40316381 -0.01924756 0.00088266 +C -1.12724019 0.47505219 1.25338189 +C -0.42084178 -1.55199358 -0.00636865 +C -1.12968548 0.48692240 -1.24544900 +H -1.12395784 1.56502823 1.28693269 +H -0.63205552 0.11506763 2.15723878 +H -2.16812982 0.13159805 1.26548197 +H 0.06099877 -1.95944294 0.89298282 +H -1.44170237 -1.94681162 -0.00820000 +H 0.06081412 -1.95097535 -0.90964570 +H -0.63657046 0.13508970 -2.15364340 +H -1.12603172 1.57715255 -1.26893504 +H -2.17074730 0.14399217 -1.25855422 +""", +) + +entry( + index = 31, + label = "[Li]SC=C", + molecule = +""" +1 S u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92886,0.00430196,7.78626e-05,-1.62001e-07,1.00569e-10,2500.95,9.08026], Tmin=(10,'K'), Tmax=(543.589,'K')), + NASAPolynomial(coeffs=[3.65195,0.0220752,-1.46027e-05,4.65231e-09,-5.67332e-13,2298.58,8.10899], Tmin=(543.589,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (20.7683,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 1, 'C-H': 3, 'C=C': 1, 'C-S': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 3]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 0.18764375 -1.56410673 -0.58847555 +S -1.13003828 0.04129951 0.10795744 +C 0.49181862 0.56039237 -0.20932413 +C 1.62663410 -0.04363065 0.21154974 +H 0.60396805 1.41189094 -0.87907260 +H 2.60169528 0.32167451 -0.08607324 +H 1.60359184 -0.80227916 0.99431113 +""", +) + +entry( + index = 32, + label = "[Li]SN", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86795,0.0136551,5.49188e-05,-3.78791e-07,6.01432e-10,7665.68,8.66585], Tmin=(10,'K'), Tmax=(247.545,'K')), + NASAPolynomial(coeffs=[4.86864,0.0106547,-6.70005e-06,2.06665e-09,-2.46446e-13,7575.78,4.42022], Tmin=(247.545,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (63.7445,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 1, 'H-N': 2, 'N-S': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for [Li]SN exists which is 83.29 kJ/mol lower. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.04076200 -0.38737400 -0.87679900 +S 0.45758300 -0.24224900 1.18888400 +N -0.72130000 -0.63280300 -0.18154200 +H -1.27126800 -1.43657500 0.10637700 +H -1.41661900 0.10568800 -0.23413900 +""", +) + +entry( + index = 33, + label = "[Li]SN=C", + molecule = +""" +1 S u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92621,0.00466929,6.99747e-05,-1.60834e-07,1.08471e-10,8556.62,8.48291], Tmin=(10,'K'), Tmax=(511.693,'K')), + NASAPolynomial(coeffs=[4.29065,0.0171246,-1.1401e-05,3.63868e-09,-4.43848e-13,8318.97,5.01108], Tmin=(511.693,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (71.1229,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 1, 'C-H': 2, 'N-S': 1, 'C=N': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 3]]) broke during the scan.Significant difference observed between consecutive conformersThe rotor scan has a barrier of 138.52 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.76054662 -1.78206555 -0.00025050 +S -0.98177750 0.37562634 -0.00027218 +N 0.54999775 -0.41890920 0.00038152 +C 1.64484665 0.21711815 0.00005330 +H 1.68565157 1.30691733 -0.00057744 +H 2.57736986 -0.34316397 0.00046950 +""", +) + +entry( + index = 34, + label = "[Li]OF", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 Li u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.97289,0.00151717,2.14505e-05,-4.36551e-08,2.49619e-11,-18961.9,6.11105], Tmin=(10,'K'), Tmax=(622.356,'K')), + NASAPolynomial(coeffs=[4.37156,0.0056672,-4.73002e-06,1.71945e-09,-2.26496e-13,-19141.5,3.33237], Tmin=(622.356,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-157.67,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'F-O': 1, 'Li-O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.28178101 -1.32304336 0.00000000 +O -0.73597575 0.34414156 0.00000000 +F 0.74813147 0.13498904 0.00000000 +""", +) + +entry( + index = 35, + label = "[Li]SF", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 F u0 p3 c0 {1,S} +3 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95384,0.00280435,2.72334e-05,-6.81514e-08,4.56486e-11,-21760.7,7.30813], Tmin=(10,'K'), Tmax=(556.768,'K')), + NASAPolynomial(coeffs=[5.16776,0.00417422,-3.64379e-06,1.37341e-09,-1.86282e-13,-22052.3,0.757931], Tmin=(556.768,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-180.945,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 1, 'F-S': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.96605948 -1.35611184 0.00000000 +S -0.72877559 0.00000077 0.00000000 +F 0.97609576 0.45192224 0.00000000 +""", +) + +entry( + index = 36, + label = "[Li]CF", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 Li u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96463,0.00205501,4.29664e-05,-8.25515e-08,4.77158e-11,-12858.9,6.14446], Tmin=(10,'K'), Tmax=(574.338,'K')), + NASAPolynomial(coeffs=[3.45782,0.0138113,-9.2231e-06,2.96729e-09,-3.64951e-13,-12936.4,7.12723], Tmin=(574.338,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-106.93,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 2, 'C-Li': 1, 'C-F': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.78875895 -1.26230068 -0.00000378 +C -0.81253265 -0.20611869 -0.00000032 +F 0.56674405 0.50635509 0.00000123 +H -1.29297042 0.23237741 0.87951583 +H -1.29297777 0.23239105 -0.87950541 +""", +) + +entry( + index = 37, + label = "[Li]NF", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 Li u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94679,0.00326668,3.8803e-05,-9.18807e-08,6.10458e-11,-1701.95,6.92076], Tmin=(10,'K'), Tmax=(542.866,'K')), + NASAPolynomial(coeffs=[4.91158,0.00774086,-5.5649e-06,1.90934e-09,-2.46547e-13,-1977.38,1.2836], Tmin=(542.866,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-14.1689,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'F-N': 1, 'Li-N': 1, 'H-N': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 0.23915542 -1.37812794 -0.08666808 +N -0.83473293 0.04631866 0.10553332 +F 0.69695868 0.33887421 0.00779278 +H -1.14747481 0.75907386 -0.54888403 +""", +) + +entry( + index = 38, + label = "[Li]OCl", + molecule = +""" +1 Cl u0 p3 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 Li u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95829,0.00259676,2.61742e-05,-6.63014e-08,4.55758e-11,-14993.4,7.32524], Tmin=(10,'K'), Tmax=(535.706,'K')), + NASAPolynomial(coeffs=[4.85891,0.00458765,-3.80467e-06,1.37637e-09,-1.80696e-13,-15215,2.37513], Tmin=(535.706,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-124.676,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'Cl-O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.35765610 -1.11799864 0.00000000 +O 0.90479866 0.54180390 0.00000000 +Cl -0.66455821 -0.05825920 0.00000000 +""", +) + +entry( + index = 39, + label = "[Li]SCl", + molecule = +""" +1 Cl u0 p3 c0 {2,S} +2 S u0 p2 c0 {1,S} {3,S} +3 Li u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9362,0.0042017,3.17685e-05,-9.58769e-08,7.41529e-11,-8677.42,8.46994], Tmin=(10,'K'), Tmax=(495.637,'K')), + NASAPolynomial(coeffs=[5.57844,0.00330892,-2.93818e-06,1.12325e-09,-1.54172e-13,-8992.04,0.168209], Tmin=(495.637,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-72.162,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 1, 'Cl-S': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.18880380 -1.80425630 0.00000000 +S -1.06494774 0.19788486 0.00000000 +Cl 1.03481837 0.13141394 0.00000000 +""", +) + +entry( + index = 40, + label = "[Li]CCl", + molecule = +""" +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 Li u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94669,0.00326586,4.96105e-05,-1.09345e-07,7.04923e-11,2769.05,7.39322], Tmin=(10,'K'), Tmax=(537.868,'K')), + NASAPolynomial(coeffs=[4.30521,0.0122857,-8.13399e-06,2.62124e-09,-3.24419e-13,2561.44,4.3145], Tmin=(537.868,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (23.005,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 2, 'C-Cl': 1, 'C-Li': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.79606620 -1.60413228 0.00000353 +C -1.17653716 0.30468298 -0.00000047 +Cl 0.71209628 0.06430976 -0.00000113 +H -1.33061324 0.93520334 0.87825624 +H -1.33061347 0.93519383 -0.87826379 +""", +) + +entry( + index = 41, + label = "[Li]NCl", + molecule = +""" +1 Cl u0 p3 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 Li u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78011,0.0163735,-2.54291e-05,2.0587e-08,-6.5366e-12,8262.31,7.83001], Tmin=(10,'K'), Tmax=(857.511,'K')), + NASAPolynomial(coeffs=[5.7345,0.0054805,-3.26705e-06,9.41391e-10,-1.0478e-13,7992.44,-0.917548], Tmin=(857.511,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (68.661,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 1, 'H-N': 1, 'Cl-N': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.30079309 -1.27714568 0.00001663 +N 1.01538898 0.44050103 0.00816985 +Cl -0.70181358 -0.04379631 -0.00045737 +H 0.96968632 1.44815314 0.01792993 +""", +) + +entry( + index = 42, + label = "[Li]Cl", + molecule = +""" +1 Cl u0 p3 c0 {2,S} +2 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.49072,0.000510289,7.22654e-06,-1.44343e-08,8.06337e-12,-24640.6,5.33178], Tmin=(10,'K'), Tmax=(639.248,'K')), + NASAPolynomial(coeffs=[3.63926,0.00194116,-1.66945e-06,6.19299e-10,-8.2738e-14,-24707.9,4.30445], Tmin=(639.248,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-204.878,'kJ/mol'), + Cp0 = (29.1007,'J/(mol*K)'), + CpInf = (37.4151,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Cl-Li': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00000000 0.00000000 1.72751370 +Cl 0.00000000 0.00000000 -0.30505318 +""", +) + +entry( + index = 43, + label = "[Li][H]", + molecule = +""" +1 Li u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.51626,-0.00091266,5.1131e-06,-5.12269e-09,1.6301e-12,15869.3,0.594612], Tmin=(10,'K'), Tmax=(1005.64,'K')), + NASAPolynomial(coeffs=[3.0417,0.00220199,-1.36295e-06,3.83801e-10,-4.04353e-14,15902.7,2.57825], Tmin=(1005.64,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (131.949,'kJ/mol'), + Cp0 = (29.1007,'J/(mol*K)'), + CpInf = (37.4151,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-Li': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00000000 0.00000000 0.40139205 +H 0.00000000 0.00000000 -1.20440546 +""", +) + +entry( + index = 44, + label = "[Li]", + molecule = +""" +multiplicity 2 +1 Li u1 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5,1.99051e-15,-1.1909e-17,2.10806e-20,-1.11018e-23,18206.2,2.43319], Tmin=(10,'K'), Tmax=(794.005,'K')), + NASAPolynomial(coeffs=[2.5,1.52667e-14,-1.58445e-17,6.63089e-21,-9.62112e-25,18206.2,2.43319], Tmin=(794.005,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (151.375,'kJ/mol'), + Cp0 = (20.7862,'J/(mol*K)'), + CpInf = (20.7862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00000000 0.00000000 0.00000000 +""", +) + +entry( + index = 45, + label = "[Li]OC[=O]OCCOC[=O]O[Li]", + molecule = +""" +1 O u0 p2 c0 {7,S} {9,S} +2 O u0 p2 c0 {8,S} {10,S} +3 O u0 p2 c0 {9,S} {11,S} +4 O u0 p2 c0 {10,S} {12,S} +5 O u0 p2 c0 {9,D} +6 O u0 p2 c0 {10,D} +7 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +8 C u0 p0 c0 {2,S} {7,S} {15,S} {16,S} +9 C u0 p0 c0 {1,S} {3,S} {5,D} +10 C u0 p0 c0 {2,S} {4,S} {6,D} +11 Li u0 p0 c0 {3,S} +12 Li u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.02414,0.103814,-0.000292517,6.71916e-07,-6.19555e-10,-169644,15.8603], Tmin=(10,'K'), Tmax=(333.103,'K')), + NASAPolynomial(coeffs=[4.47088,0.0679554,-4.77992e-05,1.55411e-08,-1.89673e-12,-169638,12.0104], Tmin=(333.103,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-1410.5,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (382.466,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 6, 'C-H': 4, 'C-C': 1, 'C=O': 2, 'Li-O': 2} +1D rotors: +* Invalidated! pivots: [1, 9], dihedral: [7, 1, 9, 3], invalidation reason: +* Invalidated! pivots: [1, 7], dihedral: [9, 1, 7, 8], invalidation reason: +* Invalidated! pivots: [2, 8], dihedral: [10, 2, 8, 7], invalidation reason: +* Invalidated! pivots: [2, 10], dihedral: [8, 2, 10, 4], invalidation reason: +* Invalidated! pivots: [3, 9], dihedral: [11, 3, 9, 1], invalidation reason: +* Invalidated! pivots: [4, 10], dihedral: [12, 4, 10, 2], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [1, 7, 8, 2], invalidation reason: + + +External symmetry: 2, optical isomers: 2 + +Geometry: +O 1.37017030 0.02453650 -0.44921343 +O -1.37018702 0.02467348 0.44919853 +O 3.22259060 1.20269315 -0.70381243 +O -3.22259963 1.20290691 0.70349751 +O 3.23165578 -0.49928758 0.70903761 +O -3.23168837 -0.49946086 -0.70888619 +C 0.72356538 -1.06329890 0.20366887 +C -0.72359509 -1.06334590 -0.20339051 +C 2.65027770 0.24357038 -0.13174025 +C -2.65029634 0.24362725 0.13167885 +Li 4.64415594 0.66290389 0.35000533 +Li -4.64419102 0.66281320 -0.35013117 +H 1.18960780 -2.00439462 -0.09952669 +H 0.82400598 -0.96477922 1.28550026 +H -0.82403405 -0.96511718 -1.28524856 +H -1.18964718 -2.00435397 0.10006128 +""", +) + +entry( + index = 46, + label = "COC[C]=O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {2,S} +4 C u1 p0 c0 {1,S} {10,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {4,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.58917,0.0393521,-7.71792e-05,1.31457e-07,-9.06867e-11,-18151.1,11.9913], Tmin=(10,'K'), Tmax=(463.323,'K')), + NASAPolynomial(coeffs=[3.70315,0.0296502,-1.7546e-05,5.04086e-09,-5.62375e-13,-18068.1,12.5389], Tmin=(463.323,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-150.931,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (220.334,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-O': 2, 'C-H': 5, 'C-C': 1} +1D rotors: +pivots: [1, 2], dihedral: [6, 1, 2, 3], rotor symmetry: 3, max scan energy: 7.69 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 22.33 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 16.94 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.52454918 -0.70315970 -0.20576432 +O 0.96687208 0.37619807 0.51318571 +C -0.07387347 1.02104926 -0.14295523 +C -1.39447419 0.25414823 -0.21448360 +O -1.62233903 -0.83983060 0.14505765 +H 1.87287564 -0.37682919 -1.19368537 +H 0.80629766 -1.51900371 -0.32753683 +H 2.37561449 -1.06064712 0.37056812 +H -0.28712589 1.94920257 0.39010203 +H 0.17739724 1.28353065 -1.18093063 +""", +) + +entry( + index = 47, + label = "COOC", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.74164,0.0247839,-2.796e-05,6.14152e-08,-5.18572e-11,-16671.9,8.82895], Tmin=(10,'K'), Tmax=(481.425,'K')), + NASAPolynomial(coeffs=[1.77638,0.0313032,-1.77094e-05,4.89692e-09,-5.29443e-13,-16369,18.0542], Tmin=(481.425,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-138.626,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (224.491,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'O-O': 1, 'C-H': 6, 'C-O': 2} +1D rotors: +pivots: [1, 2], dihedral: [5, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.61 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for COOC exists which is 2.80 kJ/mol lower.Another conformer for COOC exists which is 2.80 kJ/mol lower. But unable to propose troubleshooting methods. +pivots: [3, 4], dihedral: [2, 3, 4, 8], rotor symmetry: 3, max scan energy: 11.61 kJ/mol + + +External symmetry: 2, optical isomers: 2 + +Geometry: +C -1.59209117 0.30222051 0.11266043 +O -0.53186277 -0.41575504 -0.47222367 +O 0.53214351 -0.41445506 0.47381881 +C 1.59218194 0.30207013 -0.11317734 +H -1.31556668 1.34419893 0.30311311 +H -2.39808533 0.26654816 -0.62117039 +H -1.92098953 -0.16808241 1.04301696 +H 1.31560137 1.34362128 -0.30588707 +H 1.92049745 -0.17038552 -1.04264632 +H 2.39852656 0.26798682 0.62032549 +""", +) + +entry( + index = 48, + label = "CC=NN=C=C", + molecule = +""" +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,D} {10,S} +3 C u0 p0 c0 {5,D} {11,S} {12,S} +4 N u0 p1 c0 {2,D} {6,S} +5 C u0 p0 c0 {3,D} {6,D} +6 N u0 p1 c0 {4,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94457,0.00784253,0.000529295,-3.9487e-06,1.00457e-08,39143.9,7.6517], Tmin=(10,'K'), Tmax=(121.276,'K')), + NASAPolynomial(coeffs=[3.40906,0.0390093,-2.32193e-05,6.68639e-09,-7.46157e-13,39146.9,8.69601], Tmin=(121.276,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (330.207,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (274.378,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'C=C': 1, 'C=N': 2, 'C-H': 6, 'C-C': 1} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 6.86 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 38.71 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 2.83326000 -0.35873388 0.00231359 +C 1.53723237 0.36875040 0.00750499 +N 0.43932621 -0.26499658 0.00317261 +N -0.66469691 0.61797193 0.00968460 +C -1.77653920 0.10501364 0.00642305 +C -3.00202346 -0.33121514 0.00372653 +H 3.42114023 -0.07433115 -0.87380901 +H 2.66843379 -1.43456147 -0.00589485 +H 3.42068452 -0.08767453 0.88296867 +H 1.53794801 1.46116858 0.01520770 +H -3.51353241 -0.51253660 -0.93136338 +H -3.51288964 -0.52605713 0.93644405 +""", +) + +entry( + index = 49, + label = "[Li]C[=[N]]C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 N u1 p1 c0 {2,D} +7 Li u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.79848,0.0195546,-2.5499e-05,4.66577e-08,-3.74607e-11,22151.5,8.57555], Tmin=(10,'K'), Tmax=(447.335,'K')), + NASAPolynomial(coeffs=[3.20837,0.020194,-1.20936e-05,3.50603e-09,-3.93814e-13,22250.7,11.4664], Tmin=(447.335,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (184.171,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (153.818,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 1, 'C=N': 1, 'C-H': 3, 'C-C': 1} +1D rotors: +pivots: [2, 4], dihedral: [1, 2, 4, 5], rotor symmetry: 3, max scan energy: 2.39 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 3 1 2 4 F + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.96568996 0.94202967 0.00000943 +C 0.11316808 0.17495837 0.00000359 +N 1.00811240 -0.64923136 -0.00001912 +C -1.38930925 0.07841579 0.00000052 +H -1.79253160 0.58353246 -0.87866633 +H -1.71387385 -0.96619628 -0.00010567 +H -1.79251501 0.58334495 0.87878357 +""", +) + +entry( + index = 50, + label = "[Li]N=C[C[=N[Li]]C]C", + molecule = +""" +1 N u0 p1 c0 {5,D} {7,S} +2 N u0 p1 c0 {6,D} {8,S} +3 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,D} {4,S} {6,S} +6 C u0 p0 c0 {2,D} {3,S} {5,S} +7 Li u0 p0 c0 {1,S} +8 Li u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.61411,0.0448151,0.000329152,-2.40442e-06,4.65119e-09,19630.3,11.7343], Tmin=(10,'K'), Tmax=(192.34,'K')), + NASAPolynomial(coeffs=[5.53764,0.047917,-3.11988e-05,9.74711e-09,-1.16596e-12,19476.5,3.55261], Tmin=(192.34,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (163.615,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (324.264,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 2, 'C=N': 2, 'C-H': 6, 'C-C': 3} +1D rotors: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[2, 6]]) broke during the scan.Bond ([[2, 6]]) broke during the scan. But unable to propose troubleshooting methods. +pivots: [3, 8], dihedral: [2, 3, 8, 12], rotor symmetry: 3, max scan energy: 6.54 kJ/mol +pivots: [4, 7], dihedral: [3, 4, 7, 9], rotor symmetry: 3, max scan energy: 6.99 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 3.35625317 0.25955942 0.00252948 +N 1.59389128 0.51766937 0.00061826 +C 0.55173688 -0.21054690 -0.00001378 +C -0.90105501 0.38205921 -0.00029014 +N -1.11442738 1.61680660 -0.00130639 +Li 0.63354323 2.23782359 -0.00078634 +C -2.03134944 -0.65700367 0.00089531 +C 0.65123878 -1.73320859 -0.00093392 +H -2.00472939 -1.30626604 0.88264473 +H -2.00452419 -1.30883504 -0.87893773 +H -2.97290980 -0.11096520 0.00003468 +H 0.15749556 -2.16280143 0.87422009 +H 0.15915749 -2.16139026 -0.87773168 +H 1.69817150 -2.04709017 -0.00024671 +""", +) + +entry( + index = 51, + label = "O=C1OC[F]C[C2OC[=O]OC2F]O1", + molecule = +""" +1 F u0 p3 c0 {11,S} +2 F u0 p3 c0 {12,S} +3 O u0 p2 c0 {10,S} {14,S} +4 O u0 p2 c0 {9,S} {13,S} +5 O u0 p2 c0 {11,S} {13,S} +6 O u0 p2 c0 {12,S} {14,S} +7 O u0 p2 c0 {13,D} +8 O u0 p2 c0 {14,D} +9 C u0 p0 c0 {4,S} {10,S} {11,S} {15,S} +10 C u0 p0 c0 {3,S} {9,S} {12,S} {16,S} +11 C u0 p0 c0 {1,S} {5,S} {9,S} {17,S} +12 C u0 p0 c0 {2,S} {6,S} {10,S} {18,S} +13 C u0 p0 c0 {4,S} {5,S} {7,D} +14 C u0 p0 c0 {3,S} {6,S} {8,D} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.59266,0.0630034,7.9642e-06,-6.06764e-08,2.90658e-11,-176238,15.7533], Tmin=(10,'K'), Tmax=(918.212,'K')), + NASAPolynomial(coeffs=[13.6715,0.0533287,-3.21522e-05,9.05153e-09,-9.73366e-13,-179532,-39.869], Tmin=(918.212,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-1465.23,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (428.195,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 8, 'C-H': 4, 'C=O': 2, 'C-C': 3, 'C-F': 2} +1D rotors: +pivots: [6, 7], dihedral: [4, 6, 7, 8], rotor symmetry: 1, max scan energy: 47.92 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 3.47782632 -1.47126749 0.01248048 +C 2.59633230 -0.69203753 -0.00534763 +O 2.55022507 0.45907404 0.72086415 +C 1.46571760 1.23793555 0.32825502 +F 1.89598771 2.21604152 -0.51560207 +C 0.57345732 0.24944153 -0.42165969 +C -0.57480248 -0.28314943 0.42587990 +O -1.44268235 0.78832938 0.75093152 +C -2.57427949 0.70548143 0.00961398 +O -3.43708527 1.50531053 -0.00852628 +O -2.54691434 -0.43795888 -0.73061533 +C -1.48542869 -1.24637234 -0.33401195 +F -1.94656991 -2.21706013 0.50210748 +O 1.45783819 -0.81218932 -0.73167709 +H 1.01591428 1.71070959 1.20008047 +H 0.20326334 0.69496063 -1.34672860 +H -0.20758872 -0.74458360 1.34400398 +H -1.04209052 -1.72647225 -1.20530797 +""", +) + +entry( + index = 52, + label = "[Li]OC[C][OC]OC", + molecule = +""" +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {4,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +8 Li u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.44905,0.0604563,-3.61679e-05,1.03733e-08,-1.12735e-12,-82209.2,12.3636], Tmin=(10,'K'), Tmax=(1690.05,'K')), + NASAPolynomial(coeffs=[21.1052,0.0240563,-8.6438e-06,1.40255e-09,-7.94197e-14,-88946.7,-84.3593], Tmin=(1690.05,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-683.601,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (407.409,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 5, 'C-H': 9, 'Li-O': 1, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 9], invalidation reason: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: Another conformer for [Li]OC[C][OC]OC exists which is 6.57 kJ/mol lower. +* Invalidated! pivots: [3, 7], dihedral: [2, 3, 7, 8], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 12], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [3, 7, 8, 15], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 0.40156800 -1.87080400 1.00286800 +O -0.82913100 -1.53970700 -0.23768700 +C -0.28883000 -0.38286800 -0.55196400 +C 0.19937000 -0.32841500 -2.00068700 +O -1.10856900 0.77919100 -0.42352600 +C -1.86947100 0.86182200 0.77321800 +O 0.88772600 -0.20298800 0.37557800 +C 1.66221600 0.98815600 0.31836500 +H -0.65320500 -0.54047100 -2.64651500 +H 0.60309700 0.65026400 -2.26856700 +H 0.95963700 -1.09593700 -2.15924100 +H -2.49890200 -0.02207500 0.90129700 +H -1.22728500 0.97710000 1.65729400 +H -2.49308900 1.75148300 0.67525500 +H 1.00886800 1.86210400 0.26201300 +H 2.33547000 0.98368700 -0.54581100 +H 2.26032900 1.04116100 1.23084300 +""", +) + +entry( + index = 53, + label = "CCOCOC", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 O u0 p2 c0 {1,S} {3,S} +6 O u0 p2 c0 {3,S} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.42389,0.0501061,-4.2517e-05,4.75336e-08,-2.96342e-11,-49190.7,11.6323], Tmin=(10,'K'), Tmax=(554.594,'K')), + NASAPolynomial(coeffs=[1.92026,0.0533454,-3.07074e-05,8.60971e-09,-9.41279e-13,-48907,19.0545], Tmin=(554.594,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-409.037,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (365.837,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 4, 'C-H': 10, 'C-C': 1} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.52 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 22.47 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 37.86 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 2 3 4 13 F +pivots: [5, 6], dihedral: [4, 5, 6, 14], rotor symmetry: 3, max scan energy: 6.52 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.58109122 -0.52464820 0.09677029 +C -1.33439451 0.09980652 -0.48330070 +O -0.44061397 0.38375414 0.57960362 +C 0.74534084 0.98959267 0.17334095 +O 1.57735668 0.15544702 -0.57221781 +C 2.09143405 -0.93097311 0.16591329 +H -3.05557124 0.15178937 0.80894065 +H -2.33776717 -1.45278309 0.61597157 +H -3.29613630 -0.75065533 -0.69608600 +H -1.57475976 1.03215619 -1.01330904 +H -0.85805032 -0.57452354 -1.20317506 +H 0.54417297 1.85267348 -0.47210653 +H 1.24204052 1.31078470 1.09679732 +H 1.29692944 -1.60604690 0.49685895 +H 2.64373154 -0.58030747 1.04674250 +H 2.77206062 -1.47106564 -0.49011292 +""", +) + +entry( + index = 54, + label = "[Li]C[C]O", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89546,0.00713784,0.000114827,-2.83821e-07,2.1144e-10,-11954.9,8.73078], Tmin=(10,'K'), Tmax=(451.784,'K')), + NASAPolynomial(coeffs=[3.74015,0.0277244,-1.73084e-05,5.28623e-09,-6.25026e-13,-12136.9,7.1868], Tmin=(451.784,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-99.4109,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (203.705,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 1, 'C-Li': 1, 'C-O': 1, 'C-H': 4, 'C-C': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 6], rotor symmetry: 3, max scan energy: 14.94 kJ/mol +* Invalidated! pivots: [2, 4], dihedral: [1, 2, 4, 9], invalidation reason: Bond ([[1, 4]]) broke during the scan.The rotor scan has a barrier of 118.42 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.51130316 1.13974463 -0.47627180 +C -0.04710135 0.40942993 0.42232421 +C -1.35770766 -0.02307017 -0.19373844 +O 1.04420800 -0.52302945 -0.05396273 +H -0.09946961 0.27058895 1.50887369 +H -1.36611369 0.08223697 -1.28359894 +H -1.63734773 -1.06785396 0.03303722 +H -2.16122966 0.60950544 0.19376770 +H 0.80638236 -1.44815506 0.03473798 +""", +) + +entry( + index = 55, + label = "[CH2]OCOCC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +4 C u1 p0 c0 {6,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {3,S} +6 O u0 p2 c0 {3,S} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.27876,0.0577743,-5.13329e-05,2.8584e-08,-7.39031e-12,-26492.2,12.8536], Tmin=(10,'K'), Tmax=(816.594,'K')), + NASAPolynomial(coeffs=[6.23374,0.0432997,-2.47445e-05,6.87732e-09,-7.44817e-13,-26974.8,-0.803774], Tmin=(816.594,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-220.364,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (336.736,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 4, 'C-H': 9, 'C-C': 1} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 1, max scan energy: 24.61 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 8 7 1 2 F +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 45.53 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 3 4 5 6 F +D 2 3 4 5 F +D 8 1 2 3 F +D 2 1 7 8 F +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 39.94 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 2 1 7 8 F +D 8 1 2 3 F +D 1 2 3 9 F +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 22.10 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 13], rotor symmetry: 3, max scan energy: 12.48 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.12232960 -0.94876508 0.20798124 +O 1.64605535 0.08656019 -0.52264499 +C 0.79395551 0.97309701 0.17304599 +O -0.39427676 0.39017416 0.57269748 +C -1.26272251 0.04487270 -0.49679558 +C -2.55007475 -0.48287244 0.08896946 +H 2.72974500 -1.63822443 -0.35865071 +H 1.57208564 -1.25616344 1.08893500 +H 0.62340261 1.79948597 -0.52513706 +H 1.28742407 1.32573226 1.08233450 +H -1.44760683 0.93552464 -1.11272396 +H -0.78559217 -0.70675544 -1.13425150 +H -3.02380471 0.27016640 0.72004535 +H -3.24439202 -0.75354575 -0.70813356 +H -2.35944392 -1.36895354 0.69578330 +""", +) + +entry( + index = 56, + label = "COCC[C]O", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {2,S} {4,S} +6 O u0 p2 c0 {1,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.66005,0.0287875,0.000116604,-2.93079e-07,2.07059e-10,-52366.1,11.3802], Tmin=(10,'K'), Tmax=(466.726,'K')), + NASAPolynomial(coeffs=[2.36332,0.0583107,-3.74465e-05,1.14796e-08,-1.34583e-12,-52445.5,14.5], Tmin=(466.726,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-435.425,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (361.68,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 1, 'C-O': 3, 'C-H': 9, 'C-C': 2} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 9.41 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 42.07 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 33.25 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 4 6 16 F +pivots: [4, 5], dihedral: [3, 4, 5, 13], rotor symmetry: 3, max scan energy: 11.12 kJ/mol +pivots: [4, 6], dihedral: [3, 4, 6, 16], rotor symmetry: 1, max scan energy: 21.92 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.59443359 0.16065639 0.13539244 +O -1.33369942 -0.25868479 -0.31607516 +C -0.28606859 0.58874772 0.09370692 +C 1.01905194 -0.04852635 -0.34262897 +C 2.21937992 0.76357842 0.09231822 +O 1.13891886 -1.34033613 0.22038258 +H -2.85218650 1.15103971 -0.26104764 +H -3.32819158 -0.56304379 -0.21686792 +H -2.63228078 0.20339742 1.23146021 +H -0.39659897 1.58539151 -0.35734149 +H -0.29410827 0.69953341 1.18833287 +H 1.00365363 -0.12419908 -1.43967755 +H 2.24345563 0.85557057 1.18004967 +H 2.19509208 1.76269308 -0.34685678 +H 3.13701039 0.26975696 -0.22695963 +H 0.30450855 -1.79146657 0.06270154 +""", +) + +entry( + index = 57, + label = "[Li]OCCO[Li]", + molecule = +""" +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 Li u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.8847,0.00728096,0.000134221,-2.92948e-07,1.92445e-10,-60341.9,9.08324], Tmin=(10,'K'), Tmax=(507.154,'K')), + NASAPolynomial(coeffs=[3.02449,0.0375956,-2.5034e-05,7.88099e-09,-9.4412e-13,-60557.2,9.66589], Tmin=(507.154,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-501.744,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'C-H': 4, 'Li-O': 2, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[2, 6]]) broke during the scan.The rotor scan has a barrier of 157.39 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[1, 2]]) broke during the scan. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Bond ([[1, 5]]) broke during the scan.The rotor scan has a barrier of 157.40 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 2, optical isomers: 2 + +Geometry: +Li -0.14000369 -1.06710018 1.18366549 +O 1.28319987 -0.50048631 0.16608895 +C 0.76944314 0.76558840 -0.13420248 +C -0.76871516 0.76664991 0.13409197 +O -1.28416129 -0.49866931 -0.16613453 +Li 0.13854606 -1.06735312 -1.18355557 +H 0.93617959 1.02792696 -1.20450597 +H 1.25963996 1.57288947 0.42925020 +H -0.93504382 1.02922488 1.20440705 +H -1.25748487 1.57484231 -0.42933755 +""", +) + +entry( + index = 58, + label = "[Li]COCCOC", + molecule = +""" +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 Li u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83804,0.0136183,0.000233139,-7.27969e-07,7.72618e-10,-31325.3,11.2527], Tmin=(10,'K'), Tmax=(237.684,'K')), + NASAPolynomial(coeffs=[1.37064,0.0551451,-2.89495e-05,7.19777e-09,-6.94022e-13,-31208.1,19.6111], Tmin=(237.684,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-260.461,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (369.994,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 1, 'C-O': 4, 'C-H': 9, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[1, 3]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 74.97 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 9 F +A 1 2 8 F +A 1 3 4 F +D 2 3 4 10 F +D 9 2 3 4 F +B 1 3 F +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 4515.84 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 6 7 16 F +A 15 7 16 F +B 7 15 F +A 14 7 16 F +B 7 14 F +B 5 6 F +B 3 4 F +B 6 7 F +A 14 7 15 F +A 6 7 15 F +A 2 3 4 F +A 4 5 13 F +D 6 7 15 14 F +B 2 3 F +B 4 5 F +A 5 6 7 F +B 1 2 F +A 3 4 5 F +A 5 4 10 F +B 1 3 F +A 3 4 10 F +A 6 5 13 F +D 4 5 13 6 F +D 5 6 7 15 F +A 1 3 4 F +D 2 3 4 10 F +D 10 4 5 13 F +D 9 2 3 4 F +pivots: [6, 7], dihedral: [5, 6, 7, 14], rotor symmetry: 3, max scan energy: 9.38 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.34659823 -1.42460382 0.67336391 +C -1.81541368 -1.01310313 -0.54804457 +O -1.57828024 0.00350826 0.55019529 +C -0.87176191 1.14033664 0.16271407 +C 0.48889613 0.82647074 -0.44718601 +O 1.15096391 -0.12658047 0.38490683 +C 2.44205489 -0.44839447 -0.08687598 +H -2.84943902 -1.32589291 -0.37316816 +H -1.82315621 -0.46243857 -1.49906233 +H -1.43752052 1.73261938 -0.57196049 +H -0.73403769 1.75051969 1.06049919 +H 0.38469680 0.40341199 -1.45143645 +H 1.08972408 1.74194308 -0.50754685 +H 3.07576520 0.44388392 -0.11483312 +H 2.39629856 -0.88628048 -1.09036266 +H 2.87939124 -1.16997625 0.60225699 +""", +) + +entry( + index = 59, + label = "CCCOC", + molecule = +""" +1 O u0 p2 c0 {3,S} {5,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.55752,0.0332069,1.4585e-05,-4.51385e-08,2.46957e-11,-31251.3,11.8278], Tmin=(10,'K'), Tmax=(507.68,'K')), + NASAPolynomial(coeffs=[1.87526,0.0464614,-2.45766e-05,6.28679e-09,-6.27816e-13,-31080.5,18.8034], Tmin=(507.68,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-259.923,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (340.893,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'C-H': 10, 'C-C': 2} +1D rotors: +pivots: [1, 2], dihedral: [6, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.28 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 20.66 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 34.29 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 13], rotor symmetry: 3, max scan energy: 9.90 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.98613168 -0.71790760 0.13641368 +C 1.32001914 0.59999581 -0.23523046 +C -0.10779466 0.70619665 0.25935353 +O -0.88820381 -0.28932273 -0.35734630 +C -2.22309146 -0.27301279 0.06614598 +H 1.43726098 -1.56117713 -0.28361995 +H 2.02029880 -0.84765067 1.22134830 +H 3.01084855 -0.76006977 -0.23673234 +H 1.88392735 1.44000744 0.18127579 +H 1.31979164 0.72817903 -1.32137414 +H -0.14266547 0.58307785 1.35398237 +H -0.51966538 1.70026604 0.02887179 +H -2.70866662 0.68409883 -0.16859641 +H -2.30508082 -0.44516389 1.14800308 +H -2.74601647 -1.07183224 -0.45850366 +""", +) + +entry( + index = 60, + label = "[Li]OC[=O]O[C]1OCCO1", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {7,S} {8,S} +3 O u0 p2 c0 {8,S} {9,S} +4 O u0 p2 c0 {9,S} {10,S} +5 O u0 p2 c0 {9,D} +6 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +7 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +8 C u1 p0 c0 {1,S} {2,S} {3,S} +9 C u0 p0 c0 {3,S} {4,S} {5,D} +10 Li u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.98617,0.0463919,-9.02618e-06,-1.58602e-08,7.20298e-12,-98528.1,13.9472], Tmin=(10,'K'), Tmax=(1192.97,'K')), + NASAPolynomial(coeffs=[17.7219,0.0244556,-1.17712e-05,2.6214e-09,-2.21646e-13,-103522,-61.9368], Tmin=(1192.97,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-819.062,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (324.264,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 7, 'C-H': 4, 'C=O': 1, 'Li-O': 1, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Significant difference observed between consecutive conformersThe rotor scan has a barrier of 262.29 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 2, max scan energy: 27.61 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 3 5 6 10 F +pivots: [5, 6], dihedral: [3, 5, 6, 7], rotor symmetry: 1, max scan energy: 27.69 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 4 3 5 6 F +D 7 6 10 9 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 3.73193492 -0.70189651 -0.28962567 +O 2.81138998 0.67305543 0.56738257 +C 1.83166020 0.10979154 0.03245337 +O 1.91899203 -0.91018992 -0.69047942 +O 0.61971782 0.67510776 0.28076075 +C -0.48055351 0.07937267 -0.27573721 +O -1.01090062 -0.91275036 0.50302846 +C -2.40700439 -0.91808423 0.24951052 +C -2.68562384 0.54553546 -0.06072371 +O -1.44220593 0.99510865 -0.59330774 +H -2.91798297 -1.28701262 1.13686926 +H -2.63073164 -1.56703504 -0.60270047 +H -3.46694898 0.69546989 -0.80473912 +H -2.91941690 1.12097629 0.83925110 +""", +) + +entry( + index = 61, + label = "O=C1OOC2[OCCO2]O1", + molecule = +""" +1 O u0 p2 c0 {7,S} {8,S} +2 O u0 p2 c0 {7,S} {9,S} +3 O u0 p2 c0 {7,S} {10,S} +4 O u0 p2 c0 {5,S} {7,S} +5 O u0 p2 c0 {4,S} {10,S} +6 O u0 p2 c0 {10,D} +7 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} +8 C u0 p0 c0 {1,S} {9,S} {11,S} {12,S} +9 C u0 p0 c0 {2,S} {8,S} {13,S} {14,S} +10 C u0 p0 c0 {3,S} {5,S} {6,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.85485,0.00926513,0.000201455,-4.28829e-07,2.79706e-10,-92307.6,14.6181], Tmin=(10,'K'), Tmax=(493.839,'K')), + NASAPolynomial(coeffs=[0.80806,0.0616493,-4.18125e-05,1.3179e-08,-1.5665e-12,-92344.5,23.7469], Tmin=(493.839,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-767.527,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (332.579,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 8, 'C-H': 4, 'C-C': 1, 'C=O': 1, 'O-O': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.98923529 -0.75457484 -0.24839323 +C 1.93186898 -0.26962556 -0.05630556 +O 1.71955012 1.06791545 0.05352537 +O 0.37534490 1.23989889 0.46213028 +C -0.28023135 0.03412812 0.12322025 +O -1.19063909 -0.21457284 1.09961039 +C -2.45174476 -0.49646246 0.49058371 +C -2.31084468 0.19236868 -0.85393297 +O -0.91281777 0.06678846 -1.09284841 +O 0.75596266 -0.90587363 0.06857320 +H -2.57528471 -1.57723943 0.39233718 +H -3.23462876 -0.08527559 1.12369866 +H -2.84213474 -0.29995248 -1.66512639 +H -2.59010415 1.24832368 -0.80888572 +""", +) + +entry( + index = 62, + label = "[Li]CCO[Li]", + molecule = +""" +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 Li u0 p0 c0 {3,S} +5 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87148,0.00868139,0.000126951,-3.14882e-07,2.31672e-10,-16816.7,9.86214], Tmin=(10,'K'), Tmax=(463.26,'K')), + NASAPolynomial(coeffs=[4.05042,0.0306313,-2.01958e-05,6.35153e-09,-7.6242e-13,-17085.3,6.41548], Tmin=(463.26,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-139.841,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 1, 'C-O': 1, 'C-H': 4, 'Li-O': 1, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[2, 5]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.Bond ([[1, 4]]) broke during the scan.Bond ([[1, 5]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 4]]) broke during the scan.Bond ([[3, 8]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[1, 2]]) broke during the scan.Bond ([[1, 4]]) broke during the scan.Significant difference observed between consecutive conformersThe rotor scan has a barrier of 106.92 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.29966404 -0.83846790 1.31145367 +C 1.22568874 -0.22397863 0.02314644 +C 0.02292532 0.75701017 -0.06702215 +O -1.19815536 -0.00420531 -0.01140703 +Li -0.28689020 -1.10830485 -1.09985378 +H 1.91490311 0.02348935 0.83616298 +H 1.84988861 -0.20364144 -0.87786322 +H 0.04471997 1.36220611 -0.98703805 +H 0.04387112 1.49620902 0.75103210 +""", +) + +entry( + index = 63, + label = "[Li]O[C]1OOC[=O]O1", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 O u0 p2 c0 {2,S} {7,S} +4 O u0 p2 c0 {6,S} {8,S} +5 O u0 p2 c0 {7,D} +6 C u1 p0 c0 {1,S} {2,S} {4,S} +7 C u0 p0 c0 {1,S} {3,S} {5,D} +8 Li u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.81289,0.0366147,-2.98135e-05,1.06722e-08,-1.30883e-12,-63761.8,13.6004], Tmin=(10,'K'), Tmax=(1302.22,'K')), + NASAPolynomial(coeffs=[14.4019,0.00956632,-4.96659e-06,1.18206e-09,-1.0704e-13,-66984,-42.065], Tmin=(1302.22,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-530.104,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 5, 'C=O': 1, 'Li-O': 1, 'O-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for [Li]O[C]1OOC[=O]O1 exists which is 0.01 kJ/mol lower.Another conformer for [Li]O[C]1OOC[=O]O1 exists which is 0.01 kJ/mol lower. But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -3.55242229 0.70405919 0.53594302 +O -2.07605577 0.22136256 -0.01371023 +C -0.90868553 -0.03589728 -0.43290422 +O -0.36975461 -1.26499098 0.03377812 +O 1.03491149 -1.07835421 0.02671037 +C 1.26287238 0.26419115 0.03871871 +O 2.34726073 0.72720996 0.16649052 +O 0.11445811 0.91282922 -0.12271464 +""", +) + +entry( + index = 64, + label = "[Li]C[O]", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 Li u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96451,0.00237638,4.82825e-05,-1.11068e-07,7.88137e-11,-7563.37,6.7604], Tmin=(10,'K'), Tmax=(458.381,'K')), + NASAPolynomial(coeffs=[3.50787,0.0129832,-8.09712e-06,2.44716e-09,-2.86035e-13,-7591.08,7.84837], Tmin=(458.381,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-62.8908,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 2, 'C-Li': 1, 'C-O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.32823772 0.84329808 0.00003266 +C -0.70613872 0.21428627 0.00000065 +O 0.35097480 -0.56139120 -0.00001695 +H -1.27698487 0.34388871 -0.92758076 +H -1.27702849 0.34378938 0.92756868 +""", +) + +entry( + index = 65, + label = "[Li]OCO[Li]", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 Li u0 p0 c0 {1,S} +5 Li u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90624,0.00594272,9.20536e-05,-2.09734e-07,1.4065e-10,-55230.4,7.47724], Tmin=(10,'K'), Tmax=(509.965,'K')), + NASAPolynomial(coeffs=[4.05519,0.0238058,-1.64671e-05,5.31267e-09,-6.46619e-13,-55493.1,4.4326], Tmin=(509.965,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-459.238,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'C-H': 2, 'Li-O': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 3]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[3, 5]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[1, 4]]) broke during the scan. + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 0.00107985 0.79281690 1.32154581 +O 1.12713706 0.12203045 0.00774572 +C -0.00002945 -0.72355415 -0.04012199 +O -1.12710980 0.12217864 0.00947152 +Li -0.00085915 0.93720053 -1.22017199 +H -0.00096096 -1.35041594 -0.95978103 +H 0.00066184 -1.45252493 0.80083185 +""", +) + +entry( + index = 66, + label = "[Li]OC1[[Li]]OCCO1", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {11,S} +4 O u0 p2 c0 {1,S} {3,S} +5 O u0 p2 c0 {2,S} {3,S} +6 O u0 p2 c0 {3,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 Li u0 p0 c0 {3,S} +12 Li u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.813,0.0124988,0.000183976,-4.41209e-07,3.14155e-10,-59275,10.9223], Tmin=(10,'K'), Tmax=(474.317,'K')), + NASAPolynomial(coeffs=[3.49148,0.0481935,-3.32143e-05,1.06658e-08,-1.28986e-12,-59615.5,8.32251], Tmin=(474.317,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-492.875,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 5, 'C-Li': 1, 'Li-O': 1, 'C-H': 4, 'C-C': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.64114541 0.00093226 1.63099110 +O 1.85221041 -0.00048192 0.27780774 +C 0.69328400 -0.00112816 -0.41558391 +Li 2.32755241 -0.00233438 -1.41419707 +O -0.15676164 -1.11253472 0.19155903 +C -1.46982490 -0.77711823 -0.17872815 +C -1.46962254 0.77587012 -0.18054676 +O -0.15646797 1.11181391 0.18893411 +H -2.16985119 -1.20857613 0.54061251 +H -1.70200302 -1.16749913 -1.17549979 +H -2.16951602 1.20920851 0.53779171 +H -1.70172542 1.16396761 -1.17823063 +""", +) + +entry( + index = 67, + label = "[Li]OC[=O]OCC[Li]", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {5,S} {11,D} +4 O u0 p2 c0 {1,S} {3,S} +5 O u0 p2 c0 {3,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 Li u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 O u0 p2 c0 {3,D} +12 Li u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.39564,0.0630088,-0.000131753,2.61413e-07,-2.27164e-10,-70577.2,12.9484], Tmin=(10,'K'), Tmax=(339.7,'K')), + NASAPolynomial(coeffs=[4.21068,0.0469555,-3.2359e-05,1.04042e-08,-1.26157e-12,-70595.4,10.4446], Tmin=(339.7,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-586.805,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'C-Li': 1, 'Li-O': 1, 'C-H': 4, 'C-C': 1, 'C=O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 7], dihedral: [4, 5, 7, 8], invalidation reason: + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 4.18768447 -0.71344870 0.00048653 +C 2.53145712 0.38650122 0.00013276 +C 1.22352576 -0.33978044 -0.00050755 +O 0.10098902 0.60312239 -0.00041469 +C -1.12317546 0.10203545 0.00000359 +O -1.31707076 -1.15370250 0.00020736 +O -2.08691848 0.91940325 0.00012273 +Li -3.08366665 -0.61717802 0.00026703 +H 2.56728664 1.05175862 -0.87418167 +H 2.56672691 1.05116054 0.87493030 +H 1.09313895 -0.97503626 -0.88092879 +H 1.09266132 -0.97580464 0.87926955 +""", +) + +entry( + index = 68, + label = "[Li]C[Li]", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 Li u0 p0 c0 {1,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87349,0.00895393,7.22697e-05,-2.35138e-07,2.01877e-10,33512.4,5.21861], Tmin=(10,'K'), Tmax=(440.156,'K')), + NASAPolynomial(coeffs=[6.42008,0.00883236,-5.76942e-06,1.88755e-09,-2.40037e-13,33065.2,-7.51067], Tmin=(440.156,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (278.629,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 2, 'C-Li': 2} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 1.69239227 -0.63637706 0.00000446 +C 0.00000178 0.31138316 -0.00000055 +Li -1.69238654 -0.63638237 0.00000647 +H -0.00000336 0.97455800 0.88399316 +H -0.00002043 0.97451388 -0.88402812 +""", +) + +entry( + index = 69, + label = "[Li]C[[Li]][Li]", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 Li u0 p0 c0 {1,S} +3 Li u0 p0 c0 {1,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.7617,0.0186528,9.13335e-05,-4.05496e-07,4.19469e-10,49477.8,6.03207], Tmin=(10,'K'), Tmax=(384.68,'K')), + NASAPolynomial(coeffs=[8.1201,0.00855895,-6.6652e-06,2.38821e-09,-3.16272e-13,48881.8,-14.2186], Tmin=(384.68,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (411.398,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 3, 'C-H': 1} + +External symmetry: 3, optical isomers: 1 + +Geometry: +Li -1.51175395 -1.05608329 0.26627201 +C -0.00052331 -0.00008314 -0.18183020 +Li -0.15719441 1.83734610 0.26405396 +Li 1.66989503 -0.78037402 0.26644246 +H -0.00190835 -0.00168746 -1.29946586 +""", +) + +entry( + index = 70, + label = "[Li]C[[Li]][[Li]][Li]", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 Li u0 p0 c0 {1,S} +3 Li u0 p0 c0 {1,S} +4 Li u0 p0 c0 {1,S} +5 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.70816,0.0235718,7.22621e-05,-3.64139e-07,3.85087e-10,60464.4,5.43291], Tmin=(10,'K'), Tmax=(384.957,'K')), + NASAPolynomial(coeffs=[8.13521,0.0110665,-9.52546e-06,3.52665e-09,-4.69908e-13,59875.3,-14.9224], Tmin=(384.957,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (502.746,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 4} + +External symmetry: 12, optical isomers: 1 + +Geometry: +Li 1.32256042 0.80505562 -1.05709191 +C -0.00005546 0.00007832 -0.00013873 +Li -0.95325698 1.32406532 0.92397660 +Li 0.80593655 -1.16367246 1.22929093 +Li -1.17511714 -0.96572486 -1.09598861 +""", +) + +entry( + index = 71, + label = "[Li]CC[Li]", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 Li u0 p0 c0 {1,S} +4 Li u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88192,0.00744896,0.000105012,-2.4455e-07,1.65599e-10,27931.7,6.67966], Tmin=(10,'K'), Tmax=(515.679,'K')), + NASAPolynomial(coeffs=[4.90711,0.0242804,-1.60373e-05,5.14062e-09,-6.32678e-13,27496.4,-0.782468], Tmin=(515.679,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (232.203,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4, 'C-C': 1, 'C-Li': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[3, 4]]) broke during the scan.Bond ([[2, 4]]) broke during the scan.Bond ([[1, 3]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 4]]) broke during the scan. But unable to propose troubleshooting methods. + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 1.82737022 0.18176897 0.00136049 +C 0.01098709 0.78301129 -0.00033902 +C -0.01098676 -0.78301371 -0.00031871 +Li -1.82736810 -0.18176473 0.00135693 +H -0.42255467 1.24154946 -0.90113037 +H -0.42399125 1.24170303 0.89978079 +H 0.42256312 -1.24157177 -0.90109726 +H 0.42398634 -1.24168260 0.89981364 +""", +) + +entry( + index = 72, + label = "[Li]OO[Li]", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 Li u0 p0 c0 {1,S} +4 Li u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91551,0.00550928,5.2339e-05,-1.40411e-07,1.02423e-10,-31219.3,6.36234], Tmin=(10,'K'), Tmax=(501.967,'K')), + NASAPolynomial(coeffs=[5.37641,0.00977885,-7.96535e-06,2.82608e-09,-3.64069e-13,-31566.5,-1.67548], Tmin=(501.967,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-259.592,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 2, 'O-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[3, 4]]) broke during the scan.Bond ([[2, 4]]) broke during the scan.The rotor scan has a barrier of 179.82 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 4, optical isomers: 1 + +Geometry: +Li 1.54954280 0.00150729 -0.00277754 +O -0.00076494 0.76554150 0.00096114 +O 0.00076494 -0.76554150 0.00096114 +Li -1.54954280 -0.00150729 -0.00277754 +""", +) + +entry( + index = 73, + label = "[Li]OC[C][O[Li]]O[Li]", + molecule = +""" +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {4,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 Li u0 p0 c0 {1,S} +7 Li u0 p0 c0 {2,S} +8 Li u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.75219,0.0157798,0.000186233,-4.59606e-07,3.19914e-10,-109208,9.31713], Tmin=(10,'K'), Tmax=(513.557,'K')), + NASAPolynomial(coeffs=[7.209,0.0390816,-2.85281e-05,9.62034e-09,-1.21147e-12,-110225,-11.5049], Tmin=(513.557,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-908.075,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (253.591,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'C-H': 3, 'C-C': 1, 'Li-O': 3} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: The rotor scan has a barrier of 68.14 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +pivots: [3, 4], dihedral: [2, 3, 4, 9], rotor symmetry: 3, max scan energy: 14.38 kJ/mol +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: Bond ([[1, 5]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[2, 6]]) broke during the scan.Bond ([[3, 4]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[1, 6]]) broke during the scan.Bond ([[7, 8]]) broke during the scan.Bond ([[3, 5]]) broke during the scan.Significant difference observed between consecutive conformersThe rotor scan has a barrier of 40.83 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [3, 7], dihedral: [2, 3, 7, 8], invalidation reason: Bond ([[1, 5]]) broke during the scan.Bond ([[1, 5]]) broke during the scan. But unable to propose troubleshooting methods. + + +External symmetry: 3, optical isomers: 1 + +Geometry: +Li -0.85075259 1.77296760 0.77123352 +O 0.52518802 -1.19749782 0.43665141 +C 0.00774246 -0.00367277 -0.11395170 +C 0.10975846 -0.05153696 -1.64301472 +O -1.34455780 0.13712715 0.27027079 +Li -1.17230256 -1.53638908 0.85332047 +O 0.74764832 1.09424175 0.37951312 +Li 1.84896152 -0.15449065 1.01067860 +H -0.45563481 -0.89994375 -2.03400166 +H -0.29148255 0.86606382 -2.07806276 +H 1.15260455 -0.15667864 -1.94932936 +""", +) + +entry( + index = 74, + label = "[Li]N[Li]", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 Li u0 p0 c0 {1,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90065,0.00703115,5.12111e-05,-1.70111e-07,1.46039e-10,20038.7,4.93326], Tmin=(10,'K'), Tmax=(443.899,'K')), + NASAPolynomial(coeffs=[5.91773,0.00619105,-4.53073e-06,1.58352e-09,-2.07286e-13,19688.9,-5.08363], Tmin=(443.899,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (166.604,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 1, 'Li-N': 2} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 1.59909821 -0.47037659 -0.00013831 +N -0.00000054 0.22511536 0.00012908 +Li -1.59909955 -0.47036976 -0.00013831 +H 0.00001630 1.24653648 -0.00066453 +""", +) + +entry( + index = 75, + label = "[Li]N[[Li]][Li]", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 Li u0 p0 c0 {1,S} +3 Li u0 p0 c0 {1,S} +4 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.81383,0.0156267,1.58498e-05,-1.09407e-07,1.10781e-10,33331.5,5.22518], Tmin=(10,'K'), Tmax=(422.639,'K')), + NASAPolynomial(coeffs=[6.00268,0.008477,-6.92386e-06,2.46572e-09,-3.19204e-13,33025.4,-4.88304], Tmin=(422.639,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (277.13,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 3} + +External symmetry: 6, optical isomers: 1 + +Geometry: +Li 1.24388269 1.20065683 -0.00020422 +N 0.00046802 -0.00069642 0.00011736 +Li -1.66153404 0.47568780 -0.00020573 +Li 0.41938166 -1.67812095 -0.00020233 +""", +) + +entry( + index = 76, + label = "[Li]NC[Li]", + molecule = +""" +1 N u0 p1 c0 {2,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 Li u0 p0 c0 {2,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89845,0.00643681,8.96485e-05,-2.10392e-07,1.43352e-10,21908.7,7.34308], Tmin=(10,'K'), Tmax=(512.392,'K')), + NASAPolynomial(coeffs=[4.74482,0.0208411,-1.40294e-05,4.53188e-09,-5.58103e-13,21546.1,1.13423], Tmin=(512.392,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (182.131,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-N': 1, 'H-N': 1, 'Li-N': 1, 'C-H': 2, 'C-Li': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 2]]) broke during the scan.Bond ([[2, 4]]) broke during the scan.Bond ([[3, 4]]) broke during the scan.Bond ([[1, 3]]) broke during the scan.Bond ([[1, 4]]) broke during the scan.Could not read energies + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.32146488 0.38283908 -0.81949563 +N -0.04198811 0.68107318 0.35537058 +C 0.04603486 -0.79736387 0.03309940 +Li -1.35519126 0.22828766 -0.82514251 +H -0.05146683 0.87496965 1.34966277 +H 0.94506033 -1.29218983 0.44356661 +H -0.77879163 -1.39832203 0.45592429 +""", +) + +entry( + index = 77, + label = "[Li]NN[Li]", + molecule = +""" +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {4,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 Li u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91274,0.00510023,7.11692e-05,-1.51864e-07,9.24349e-11,19408.6,6.10284], Tmin=(10,'K'), Tmax=(581.808,'K')), + NASAPolynomial(coeffs=[5.11215,0.0172314,-1.26429e-05,4.37082e-09,-5.65225e-13,18924.2,-1.99789], Tmin=(581.808,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (161.337,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'N-N': 1, 'H-N': 2, 'Li-N': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 2]]) broke during the scan.Bond ([[1, 3]]) broke during the scan.Bond ([[3, 4]]) broke during the scan.Bond ([[1, 4]]) broke during the scan.Could not read energies + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 1.50270362 -0.00019319 -0.58010606 +N 0.00014373 0.76798461 0.09771112 +N -0.00012588 -0.76792687 0.09793743 +Li -1.50278060 -0.00000029 -0.57984305 +H -0.00017618 1.10809388 1.05530515 +H 0.00038708 -1.10781361 1.05561295 +""", +) + +entry( + index = 78, + label = "[Li]NCN[Li]", + molecule = +""" +1 N u0 p1 c0 {3,S} {4,S} {8,S} +2 N u0 p1 c0 {3,S} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 Li u0 p0 c0 {1,S} +5 Li u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89569,0.00620013,0.000110387,-2.2591e-07,1.37036e-10,2483.88,7.39116], Tmin=(10,'K'), Tmax=(559.299,'K')), + NASAPolynomial(coeffs=[3.62686,0.0317688,-2.16033e-05,7.01002e-09,-8.64416e-13,2144.1,5.22554], Tmin=(559.299,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (20.6115,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-N': 2, 'H-N': 2, 'Li-N': 2, 'C-H': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[2, 5]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.The rotor scan has a barrier of 165.88 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.The rotor scan has a barrier of 165.74 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 0.00019339 -0.97539462 1.29111885 +N 1.14361136 -0.16718463 -0.00012900 +C -0.00000743 0.77026536 0.00174399 +N -1.14362726 -0.16725375 -0.00012619 +Li -0.00015615 -0.96947783 -1.29506819 +H 2.02675033 0.32304903 0.00048631 +H -0.00002778 1.45721779 -0.87371333 +H -0.00007559 1.45374159 0.87988283 +H -2.02675195 0.32300068 0.00122037 +""", +) + +entry( + index = 79, + label = "[Li]NCCN[Li]", + molecule = +""" +1 N u0 p1 c0 {3,S} {5,S} {11,S} +2 N u0 p1 c0 {4,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 Li u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87331,0.00766158,0.000152002,-3.10143e-07,1.9073e-10,-3814.79,9.04109], Tmin=(10,'K'), Tmax=(540.506,'K')), + NASAPolynomial(coeffs=[2.53617,0.0453812,-2.98934e-05,9.44957e-09,-1.14245e-12,-4076.68,10.9096], Tmin=(540.506,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-31.7639,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-N': 2, 'C-H': 4, 'C-C': 1, 'H-N': 2, 'Li-N': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[2, 6]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[1, 5]]) broke during the scan.The rotor scan has a barrier of 464.89 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[1, 2]]) broke during the scan.Bond ([[5, 6]]) broke during the scan.Bond ([[1, 5]]) broke during the scan.Bond ([[2, 6]]) broke during the scan.Bond ([[3, 4]]) broke during the scan.The rotor scan has a barrier of 1171.95 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Bond ([[1, 5]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[2, 6]]) broke during the scan.Bond ([[5, 6]]) broke during the scan.Bond ([[2, 3]]) broke during the scan.The rotor scan has a barrier of 440.88 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 2, optical isomers: 2 + +Geometry: +Li 0.11143348 -1.16870289 1.21595665 +N 1.31621305 -0.51034092 -0.15115957 +C 0.75105076 0.80581943 0.17569589 +C -0.75133563 0.80532556 -0.17678037 +N -1.31581646 -0.51076324 0.15149726 +Li -0.11096210 -1.17162039 -1.21383801 +H 2.32250636 -0.44604557 -0.18360737 +H 0.83717058 1.06263348 1.25521912 +H 1.24176993 1.63632911 -0.34953800 +H -0.83776273 1.06105902 -1.25647910 +H -1.24237349 1.63600098 0.34791842 +H -2.32213903 -0.44707674 0.18402267 +""", +) + +entry( + index = 80, + label = "[Li]S[Li]", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86856,0.0141853,-3.65516e-05,5.18374e-08,-2.9536e-11,-4035.21,7.2714], Tmin=(10,'K'), Tmax=(428.812,'K')), + NASAPolynomial(coeffs=[4.86051,0.00493221,-4.18398e-06,1.51581e-09,-1.98111e-13,-4120.28,3.32573], Tmin=(428.812,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-33.5416,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 2} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.96885897 0.00000000 0.49067031 +S 0.00000000 0.00000000 -0.17847632 +Li -1.96885897 0.00000000 0.49067031 +""", +) + +entry( + index = 81, + label = "[Li]SS[Li]", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 Li u0 p0 c0 {1,S} +4 Li u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87677,0.00824943,5.57642e-05,-1.78557e-07,1.42879e-10,-15382.5,8.17221], Tmin=(10,'K'), Tmax=(485.733,'K')), + NASAPolynomial(coeffs=[7.11199,0.00467114,-4.40924e-06,1.78539e-09,-2.53328e-13,-15968.8,-7.90044], Tmin=(485.733,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-127.92,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (78.9875,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 2, 'S-S': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 176272.26 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +B 2 3 F +B 1 3 F +B 1 2 F +B 2 4 F +B 3 4 F + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li -0.00053497 -1.69494027 -0.79817185 +S -1.08111212 0.00053796 0.14843873 +S 1.08123077 -0.00041175 0.14872402 +Li 0.00086573 1.69526994 -0.79772806 +""", +) + +entry( + index = 82, + label = "[Li]SN[Li]", + molecule = +""" +1 S u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 Li u0 p0 c0 {2,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89407,0.00654843,6.8253e-05,-1.69894e-07,1.15624e-10,116.123,8.03059], Tmin=(10,'K'), Tmax=(540.316,'K')), + NASAPolynomial(coeffs=[6.2529,0.0117582,-9.15204e-06,3.27207e-09,-4.31734e-13,-469.73,-4.95987], Tmin=(540.316,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (0.930657,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 1, 'Li-N': 1, 'N-S': 1, 'Li-S': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[2, 4]]) broke during the scan.The rotor scan has a barrier of 117.62 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.56878916 -1.58194699 -0.62297734 +S -0.75905876 0.00022501 0.07201615 +N 1.06575990 -0.00038962 0.19756186 +Li 0.56980951 1.58158833 -0.62282922 +H 1.28468331 -0.00044342 1.18805124 +""", +) + +entry( + index = 83, + label = "[Li]SC[Li]", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 S u0 p2 c0 {1,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86857,0.0086075,8.76115e-05,-2.35121e-07,1.7397e-10,6454.11,8.52859], Tmin=(10,'K'), Tmax=(494.166,'K')), + NASAPolynomial(coeffs=[6.26246,0.0151245,-1.07697e-05,3.63912e-09,-4.63857e-13,5901.35,-4.53209], Tmin=(494.166,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (53.6332,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-S': 1, 'Li-S': 1, 'C-H': 2, 'C-Li': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 3]]) broke during the scan.Bond ([[2, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 4]]) broke during the scan.Bond ([[2, 3]]) broke during the scan.Significant difference observed between consecutive conformersThe rotor scan has a barrier of 473.17 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.15405931 -1.88490425 0.00120455 +S -0.73739917 0.04930488 -0.00043100 +C 1.12631217 0.00251627 -0.00025455 +Li 0.47231439 1.87320032 0.00115240 +H 1.58167460 -0.38445748 -0.91760818 +H 1.58159986 -0.38461997 0.91711563 +""", +) + +entry( + index = 84, + label = "SC[[Li]][Li]", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 S u0 p2 c0 {1,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.82768,0.0123666,9.80227e-05,-3.16088e-07,2.71448e-10,31209.5,9.48957], Tmin=(10,'K'), Tmax=(434.199,'K')), + NASAPolynomial(coeffs=[6.64513,0.0151589,-1.09359e-05,3.68994e-09,-4.67159e-13,30693.8,-4.87307], Tmin=(434.199,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (259.481,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 2, 'C-S': 1, 'H-S': 1, 'C-H': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [5, 1, 2, 3], invalidation reason: Bond ([[3, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[1, 3]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 2 + +Geometry: +S -0.87051736 -0.13969959 -0.01063250 +C 0.88876802 -0.02629742 -0.30186103 +Li 0.31834905 1.74690332 0.17776530 +Li 2.53488026 -0.48735153 0.50550550 +H -1.05091717 -0.81732761 1.14897329 +H 1.07850670 -0.57214257 -1.23819525 +""", +) + +entry( + index = 85, + label = "S=C[[Li]][Li]", + molecule = +""" +1 S u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 Li u0 p0 c0 {2,S} +4 Li u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89151,0.00715677,5.85559e-05,-1.70268e-07,1.29901e-10,36390.7,7.28028], Tmin=(10,'K'), Tmax=(494.013,'K')), + NASAPolynomial(coeffs=[6.33353,0.00802818,-6.77355e-06,2.4842e-09,-3.29756e-13,35897.5,-5.3286], Tmin=(494.013,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (302.546,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 2, 'C=S': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +S -0.00026730 -0.61537280 0.00000000 +C 0.00058363 1.09455487 0.00000000 +Li -1.88597711 0.54762660 0.00000000 +Li 1.88665347 0.54586383 0.00000000 +""", +) + +entry( + index = 86, + label = "[Li]SCS[Li]", + molecule = +""" +1 S u0 p2 c0 {3,S} {4,S} +2 S u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 Li u0 p0 c0 {1,S} +5 Li u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.81109,0.0130391,0.000117235,-3.4745e-07,2.79652e-10,-18587.4,9.29869], Tmin=(10,'K'), Tmax=(458.269,'K')), + NASAPolynomial(coeffs=[7.00948,0.0190712,-1.3631e-05,4.58152e-09,-5.79474e-13,-19237,-7.52548], Tmin=(458.269,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-154.568,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-S': 2, 'Li-S': 2, 'C-H': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[2, 5]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.Bond ([[1, 4]]) broke during the scan.Bond ([[1, 5]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.The rotor scan has a barrier of 487.33 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[2, 5]]) broke during the scan.Bond ([[1, 5]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.The rotor scan has a barrier of 485.94 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 0.00016703 -1.00767581 1.42646958 +S 1.53982665 -0.08861015 -0.00027178 +C 0.00002862 0.94494075 0.00134824 +S -1.53987510 -0.08848405 0.00006222 +Li -0.00035838 -1.00175069 -1.43064425 +H -0.00005485 1.59859685 -0.87039327 +H 0.00014566 1.59631477 0.87477448 +""", +) + +entry( + index = 87, + label = "[Li]CC=C", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93657,0.00368542,9.24674e-05,-1.71331e-07,9.72994e-11,12778.3,7.07382], Tmin=(10,'K'), Tmax=(567.428,'K')), + NASAPolynomial(coeffs=[1.93733,0.0321786,-2.09206e-05,6.6114e-09,-8.0355e-13,12773.4,13.5434], Tmin=(567.428,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (106.218,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-H': 5, 'C-C': 1, 'C-Li': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.00053281 -1.41347100 0.73652055 +C -1.24506870 -0.00265392 -0.17363087 +C 0.00013487 0.53803581 0.13796797 +C 1.24516672 -0.00342540 -0.17305304 +H -2.15040002 0.50161346 0.13388957 +H -1.33983051 -0.65266095 -1.04541024 +H 0.00021869 1.35584492 0.85914690 +H 1.33988865 -0.65347027 -1.04481537 +H 2.15065213 0.50044451 0.13466794 +""", +) + +entry( + index = 88, + label = "C=CCC[CH2]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u1 p0 c0 {2,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.73995,0.0262781,2.92843e-05,-5.02212e-08,1.9846e-11,19835.4,11.2041], Tmin=(10,'K'), Tmax=(891.797,'K')), + NASAPolynomial(coeffs=[2.46569,0.0451131,-2.44629e-05,6.45403e-09,-6.66329e-13,19541,14.2808], Tmin=(891.797,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (164.921,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (332.579,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-H': 9, 'C-C': 3} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Another conformer for C=CCC[CH2] exists which is 0.52 kJ/mol lower. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 13], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.44894800 0.00616800 -0.28242900 +C 1.25189700 0.58910200 -0.29406900 +C 0.06205100 0.14990200 0.51089800 +C -1.15897900 -0.20353000 -0.36184700 +C -2.41850000 -0.37536200 0.41451700 +H 2.65374200 -0.85939700 0.34119400 +H 3.26747500 0.37386900 -0.89129300 +H 1.09546000 1.45472000 -0.93741700 +H -0.20890200 1.00766500 1.13993400 +H 0.28638100 -0.68135900 1.18784700 +H -1.34541200 0.59826300 -1.08991500 +H -0.89782100 -1.08300400 -0.97494400 +H -3.37888800 -0.39494900 -0.08647800 +H -2.39468600 -0.62952200 1.46817100 +""", +) + +entry( + index = 89, + label = "C=CCCC[Li]", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 Li u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78117,0.0389871,-1.25283e-06,-1.53804e-08,5.76749e-12,17137.9,11.0196], Tmin=(10,'K'), Tmax=(1232.64,'K')), + NASAPolynomial(coeffs=[10.561,0.0338385,-1.54953e-05,3.41422e-09,-2.93962e-13,14186.2,-28.3005], Tmin=(1232.64,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (142.527,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (357.522,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-H': 9, 'C-C': 3, 'C-Li': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 10.04 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 24.83 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 13.17 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.66317293 0.09456538 0.43594713 +C -1.62947098 0.19398279 -0.38767988 +C -0.33251800 -0.53908746 -0.25092980 +C 0.87342107 0.39129050 -0.03782098 +C 2.22520608 -0.32186906 0.07412426 +Li 3.84269464 0.79416765 0.39282091 +H -2.63938775 -0.57337884 1.29158935 +H -3.56893357 0.67125005 0.28860645 +H -1.70068422 0.88144185 -1.23004202 +H -0.15121892 -1.13174402 -1.15545209 +H -0.39287790 -1.24795529 0.58105533 +H 0.88952892 1.11479534 -0.86460300 +H 0.67276649 0.98779645 0.86174909 +H 2.37099035 -0.92524529 -0.83648108 +H 2.15009296 -1.07111693 0.87907053 +""", +) + +entry( + index = 90, + label = "[Li]CC=O", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95461,0.00264523,6.84547e-05,-1.26897e-07,7.21699e-11,-21236.1,7.95527], Tmin=(10,'K'), Tmax=(563.035,'K')), + NASAPolynomial(coeffs=[2.34342,0.0242209,-1.6011e-05,5.06746e-09,-6.12763e-13,-21215.2,13.3771], Tmin=(563.035,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-176.586,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-H': 3, 'C-C': 1, 'C-Li': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 2]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[1, 4]]) broke during the scan.The rotor scan has a barrier of 496.10 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 0.50206792 -1.40248738 0.48676366 +C -1.19226531 -0.12156161 -0.09069677 +C -0.01560913 0.55580020 0.09941922 +O 1.14700731 0.09112043 -0.19763500 +H -2.13140475 0.29031912 0.24959882 +H -1.24425812 -0.93714260 -0.81262474 +H -0.05699558 1.51710839 0.63386112 +""", +) + +entry( + index = 91, + label = "[Li]CC=N", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 N u0 p1 c0 {2,D} {8,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94932,0.00289585,7.7778e-05,-1.39635e-07,7.69003e-11,6946.86,7.74921], Tmin=(10,'K'), Tmax=(579.834,'K')), + NASAPolynomial(coeffs=[1.8646,0.0288196,-1.91447e-05,6.13262e-09,-7.50812e-13,6994.59,14.9975], Tmin=(579.834,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (57.737,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-N': 1, 'C-H': 3, 'C-C': 1, 'C=N': 1, 'C-Li': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[1, 2]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[1, 4]]) broke during the scan. But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 0.23178999 -1.48321179 -0.49113613 +C -1.22576659 -0.03665132 0.09612251 +C 0.00825925 0.55501184 -0.10051212 +N 1.15665531 -0.05253960 0.21149503 +H -1.34266534 -0.77824112 0.88591052 +H -2.12837823 0.44934053 -0.24289373 +H 0.02630632 1.51056028 -0.63591184 +H 1.95853196 0.52707591 0.01526644 +""", +) + +entry( + index = 92, + label = "O=C", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.03214,-0.00195569,9.08093e-06,2.89231e-09,-8.02863e-12,-14462.6,3.46835], Tmin=(10,'K'), Tmax=(597.035,'K')), + NASAPolynomial(coeffs=[1.41053,0.00952528,-4.48054e-06,9.69436e-10,-7.73086e-14,-14041.1,15.6719], Tmin=(597.035,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-120.237,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-H': 2} + +External symmetry: 2, optical isomers: 1 + +Geometry: +O 0.00000000 0.00000000 0.67105183 +C 0.00000000 0.00000000 -0.52477755 +H 0.93959977 0.00000000 -1.10994430 +H -0.93959977 0.00000000 -1.10994430 +""", +) + +entry( + index = 93, + label = "N=C", + molecule = +""" +1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.08222,-0.00485107,3.06854e-05,-3.08439e-08,1.00923e-11,9115.42,4.36611], Tmin=(10,'K'), Tmax=(928.945,'K')), + NASAPolynomial(coeffs=[0.887603,0.0136926,-6.98872e-06,1.74161e-09,-1.7038e-13,9502.37,18.4309], Tmin=(928.945,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (75.812,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 2, 'C=N': 1, 'H-N': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +N 0.66408216 0.15430247 0.00000000 +C -0.58307890 -0.02891023 0.00000000 +H 1.16405252 -0.73380180 0.00000000 +H -1.24295947 0.83934733 0.00000000 +H -1.06786980 -1.01049236 0.00000000 +""", +) + +entry( + index = 94, + label = "O=CCC[CH2]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u1 p0 c0 {3,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.7927,0.0283819,2.22999e-06,-1.45812e-08,5.3342e-12,-2520.69,10.804], Tmin=(10,'K'), Tmax=(1175.04,'K')), + NASAPolynomial(coeffs=[7.06548,0.0291635,-1.39876e-05,3.25501e-09,-2.97818e-13,-4112.9,-9.01553], Tmin=(1175.04,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-20.9425,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 3, 'C-H': 7, 'C=O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 8.41 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 30.01 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 1 2 3 4 F +D 3 4 5 11 F +pivots: [4, 5], dihedral: [3, 4, 5, 11], rotor symmetry: 1, max scan energy: 1.02 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.93215179 -0.71784412 0.03984750 +C 1.49483145 0.39892837 -0.01074588 +C 0.03429343 0.74914345 -0.03621995 +C -0.90195553 -0.44886362 -0.00457517 +C -2.33634822 -0.07162735 0.00534714 +H 2.18466061 1.26893586 -0.04300079 +H -0.13546499 1.36577651 -0.92717771 +H -0.14910998 1.42110902 0.81180715 +H -0.65920987 -1.05954619 0.87759410 +H -0.68493137 -1.10549327 -0.85303807 +H -3.09817346 -0.80217306 -0.23085467 +H -2.65993508 0.89418234 0.37346169 +""", +) + +entry( + index = 95, + label = "[Li]NC=C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 Li u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94943,0.00289045,7.78035e-05,-1.39697e-07,7.69516e-11,7198.08,7.74868], Tmin=(10,'K'), Tmax=(579.573,'K')), + NASAPolynomial(coeffs=[1.86063,0.0288299,-1.91542e-05,6.13628e-09,-7.51312e-13,7246.66,15.0169], Tmin=(579.573,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (59.8257,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 1, 'C-H': 3, 'C=C': 1, 'C-N': 1, 'H-N': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 3]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.23170979 -1.48331457 0.49114283 +N -1.15687116 -0.05258370 -0.21145052 +C -0.00844928 0.55470155 0.10096639 +C 1.22559660 -0.03665110 -0.09647398 +H -1.95871795 0.52667492 -0.01392995 +H -0.02643838 1.50970216 0.63731266 +H 2.12814231 0.44905344 0.24308122 +H 1.34253578 -0.77748661 -0.88694979 +""", +) + +entry( + index = 96, + label = "NtCCC[CH2]", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u1 p0 c0 {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.73583,0.0228054,2.86311e-05,-7.32776e-08,4.64076e-11,26989.4,11.0672], Tmin=(10,'K'), Tmax=(421.695,'K')), + NASAPolynomial(coeffs=[2.24686,0.0369292,-2.16087e-05,6.14829e-09,-6.80112e-13,27114.9,16.9649], Tmin=(421.695,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (224.376,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 3, 'C-H': 6, 'C#N': 1} +1D rotors: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Another conformer for NtCCC[CH2] exists which is 0.69 kJ/mol lower. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 10], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +N 1.73049800 1.40197500 -1.86121100 +C 1.13458500 0.94313200 -0.98656600 +C 0.36253700 0.36602200 0.11134500 +C -1.06169000 -0.05686700 -0.31540800 +C -1.89964500 -0.47505700 0.84123300 +H 0.90483300 -0.45981600 0.58279000 +H 0.27933700 1.16016500 0.85940300 +H -0.97548900 -0.82943000 -1.09659500 +H -1.56014700 0.79022600 -0.79771200 +H -1.46147100 -0.98562200 1.69130500 +H -2.97888900 -0.41024200 0.79081700 +""", +) + +entry( + index = 97, + label = "O=COC[CH2]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,D} {10,S} +4 O u0 p2 c0 {1,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.7975,0.025542,-3.20254e-06,-8.33444e-09,3.47086e-12,-23787.3,10.8625], Tmin=(10,'K'), Tmax=(1170.54,'K')), + NASAPolynomial(coeffs=[7.09221,0.0230641,-1.12795e-05,2.67432e-09,-2.49087e-13,-25160.2,-8.12092], Tmin=(1170.54,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-197.77,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C-H': 5, 'C-O': 2, 'C=O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 28.40 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 3 4 5 10 F +pivots: [4, 5], dihedral: [3, 4, 5, 9], rotor symmetry: 1, max scan energy: 1.19 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.84558576 -0.63966488 0.03191043 +C 1.34168439 0.44411931 -0.01444028 +O 0.03519420 0.69557014 -0.03742675 +C -0.82573014 -0.45260077 0.00439661 +C -2.22569146 0.00660993 -0.00333746 +H 1.89520655 1.39249502 -0.04510194 +H -0.58350856 -1.03449574 0.90459498 +H -0.60088177 -1.10334891 -0.84725555 +H -3.01758149 -0.70491105 -0.18750539 +H -2.47124308 1.01921707 0.28191976 +""", +) + +entry( + index = 98, + label = "O=CCC[O]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91587,0.0211789,8.68009e-06,-1.92944e-08,6.8583e-12,-14953.3,11.0129], Tmin=(10,'K'), Tmax=(1127.8,'K')), + NASAPolynomial(coeffs=[6.82032,0.0236549,-1.16072e-05,2.74354e-09,-2.5369e-13,-16421,-6.95129], Tmin=(1127.8,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-124.284,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 2, 'C-H': 5, 'C=O': 1, 'C-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 12.53 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 14.76 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.22508857 0.15521879 0.22433934 +C 1.09089148 0.36299871 -0.10605877 +C 0.06439372 -0.71448914 -0.34047962 +C -1.26316175 -0.38788691 0.34187590 +O -1.89580412 0.71963795 -0.12148198 +H 0.72671379 1.39986980 -0.26243884 +H 0.46612327 -1.66968833 0.00144825 +H -0.10982255 -0.77564649 -1.41980825 +H -1.97833703 -1.22033977 0.20157670 +H -1.16099541 -0.31935013 1.43872418 +""", +) + +entry( + index = 99, + label = "O=CCO[CH2]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,D} {8,S} +3 C u1 p0 c0 {4,S} {9,S} {10,S} +4 O u0 p2 c0 {1,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.75908,0.0250056,1.90461e-07,-1.33094e-08,5.61227e-12,-14149.9,11.1698], Tmin=(10,'K'), Tmax=(1029.48,'K')), + NASAPolynomial(coeffs=[5.4591,0.0265642,-1.39755e-05,3.56707e-09,-3.566e-13,-14932.6,0.817633], Tmin=(1029.48,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-117.65,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C-H': 5, 'C-O': 2, 'C=O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 21.87 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 29.05 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 1 2 3 4 F +D 4 5 9 10 F +D 3 4 5 10 F +pivots: [4, 5], dihedral: [3, 4, 5, 9], rotor symmetry: 1, max scan energy: 30.91 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 4 5 9 10 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -2.20488520 0.27069126 0.13432594 +C -1.08151701 0.26535930 -0.27984861 +C -0.03405011 -0.71885890 0.20382663 +O 1.23409464 -0.44843924 -0.34137852 +C 1.84932352 0.63865201 0.17589137 +H -0.73441881 0.97161489 -1.06175019 +H -0.32299795 -1.71942207 -0.12337037 +H -0.01210370 -0.71110535 1.30028757 +H 2.81618111 0.84213552 -0.25916374 +H 1.61314430 0.92243160 1.19711272 +""", +) + +entry( + index = 100, + label = "N=CCC[NH]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 N u1 p1 c0 {2,S} {11,S} +5 N u0 p1 c0 {3,D} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.84092,0.0214685,2.46378e-05,-3.99772e-08,1.49441e-11,28340.6,10.9975], Tmin=(10,'K'), Tmax=(964.983,'K')), + NASAPolynomial(coeffs=[3.67762,0.0358481,-1.90141e-05,4.89519e-09,-4.93359e-13,27734.1,8.47377], Tmin=(964.983,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (235.664,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 2, 'C-H': 5, 'H-N': 2, 'C-N': 1, 'C=N': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 21.25 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 3 4 5 12 F +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 17.05 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 12], rotor symmetry: 1, max scan energy: 11.74 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +N -2.21930184 -0.10040756 0.28787278 +C -1.08250253 -0.33377384 -0.21373947 +C -0.05967070 0.74857286 -0.36827228 +C 1.23769620 0.41879439 0.36466186 +N 1.87774802 -0.74670209 -0.16742910 +H -2.78063317 -0.94910732 0.32047813 +H -0.77056087 -1.32891403 -0.55178515 +H -0.48411200 1.68306853 0.00173682 +H 0.16896662 0.86939396 -1.43200572 +H 1.92617153 1.27654164 0.30316839 +H 1.04332257 0.28764909 1.44125938 +H 2.71582425 -0.91894564 0.39171437 +""", +) + +entry( + index = 101, + label = "N=CCN[CH2]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 N u0 p1 c0 {1,S} {4,S} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u1 p0 c0 {2,S} {10,S} {11,S} +5 N u0 p1 c0 {3,D} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.77101,0.0194155,5.94556e-05,-1.35098e-07,8.96897e-11,27711.7,11.0741], Tmin=(10,'K'), Tmax=(392.325,'K')), + NASAPolynomial(coeffs=[1.62813,0.0412631,-2.40747e-05,6.84052e-09,-7.56107e-13,27879.9,19.4073], Tmin=(392.325,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (230.384,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C-H': 5, 'C-N': 2, 'H-N': 2, 'C=N': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.34 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 3 4 5 10 F +D 9 3 4 5 F +D 3 4 5 11 F +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 42.75 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 3 4 5 10 F +D 7 2 3 9 F +D 3 4 5 11 F +pivots: [4, 5], dihedral: [3, 4, 5, 11], rotor symmetry: 1, max scan energy: 60.66 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 10 3 4 5 F +D 4 5 11 12 F +D 9 3 4 5 F +D 1 2 3 4 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +N 1.78104237 -0.78630067 0.01828883 +C 1.42474920 0.42397532 0.01438359 +C -0.02104014 0.81185228 -0.00255499 +N -0.87837758 -0.32334225 -0.14952549 +C -2.22382698 -0.22153187 0.11634950 +H 2.79207406 -0.88249684 0.04432206 +H 2.13007052 1.26196608 0.03836031 +H -0.22233238 1.36517524 0.92963302 +H -0.17708024 1.53164706 -0.81794487 +H -0.41605501 -1.20154690 0.02915311 +H -2.69613092 0.73261361 -0.07903405 +H -2.80945203 -1.12509391 0.02703176 +""", +) + +entry( + index = 102, + label = "O=S[=O][C]CC[CH2]", + molecule = +""" +multiplicity 2 +1 S u0 p0 c0 {2,D} {3,D} {4,S} {6,S} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +7 C u1 p0 c0 {5,S} {15,S} {16,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.45669,0.0545486,-2.82219e-05,4.28915e-09,6.23838e-13,-28709.9,13.8241], Tmin=(10,'K'), Tmax=(1285.7,'K')), + NASAPolynomial(coeffs=[12.0641,0.0365902,-1.75611e-05,4.09736e-09,-3.76466e-13,-31652.2,-32.7001], Tmin=(1285.7,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-238.741,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (382.466,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 2, 'C-H': 9, 'C-S': 2, 'O=S': 2} +1D rotors: +pivots: [2, 4], dihedral: [1, 2, 4, 8], rotor symmetry: 3, max scan energy: 8.50 kJ/mol +pivots: [2, 5], dihedral: [1, 2, 5, 6], rotor symmetry: 1, max scan energy: 16.72 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 14 6 7 16 F +pivots: [5, 6], dihedral: [2, 5, 6, 7], rotor symmetry: 1, max scan energy: 26.54 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 14 6 7 16 F +pivots: [6, 7], dihedral: [5, 6, 7, 15], rotor symmetry: 1, max scan energy: 1.05 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.97154173 -1.01295138 1.13640212 +S 0.83316164 -0.16582519 -0.01451862 +O 0.95865201 -0.72332316 -1.33186041 +C 2.00881425 1.14987812 0.13339606 +C -0.74080003 0.66306644 0.09088828 +C -1.88335451 -0.34607861 -0.00319248 +C -3.21283620 0.31247262 0.02328706 +H 2.98794306 0.67681418 0.06820237 +H 1.89433284 1.63684622 1.09980561 +H 1.87766298 1.85194178 -0.68762343 +H -0.76119710 1.19827809 1.04175661 +H -0.77784329 1.38202401 -0.73024417 +H -1.79541639 -1.07034167 0.81015430 +H -1.75998033 -0.92180984 -0.93208608 +H -3.36194192 1.27886574 -0.44212813 +H -4.08485675 -0.22431074 0.36989524 +""", +) + +entry( + index = 103, + label = "[Li]OS[=O][=C]C", + molecule = +""" +1 S u0 p0 c0 {2,S} {3,D} {4,S} {5,D} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {1,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {10,S} {11,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.81972,0.0117873,0.000163534,-3.98089e-07,2.83019e-10,-45083.2,11.0026], Tmin=(10,'K'), Tmax=(488.251,'K')), + NASAPolynomial(coeffs=[4.97339,0.0377532,-2.50474e-05,7.97282e-09,-9.69665e-13,-45618,1.94081], Tmin=(488.251,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-374.882,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'C=S': 1, 'C-S': 1, 'O-S': 1, 'Li-O': 1, 'O=S': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 2]]) broke during the scan.Bond ([[1, 2]]) broke during the scan. But unable to propose troubleshooting methods. +pivots: [3, 6], dihedral: [2, 3, 6, 9], rotor symmetry: 3, max scan energy: 10.96 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 2.25813273 0.62574404 -0.08097696 +O 0.53043073 1.23018342 -0.49992352 +S -0.06000608 -0.07291001 -0.09725375 +O -0.34439027 -0.99361509 -1.16671980 +C 1.04695338 -0.70989880 1.00580758 +C -1.61994556 0.37578400 0.62602140 +H 0.93246474 -1.78367219 1.11182928 +H 0.97975132 -0.18290747 1.96002060 +H -2.10132708 -0.53299545 0.98202295 +H -1.44893583 1.07122935 1.44549732 +H -2.21864315 0.84537908 -0.15323430 +""", +) + +entry( + index = 104, + label = "CCOC=C", + molecule = +""" +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.84289,0.0171706,4.86789e-05,-7.19395e-08,2.89812e-11,-19068.9,9.40741], Tmin=(10,'K'), Tmax=(826.258,'K')), + NASAPolynomial(coeffs=[1.067,0.0439821,-2.4273e-05,6.5103e-09,-6.82142e-13,-19066.6,19.5073], Tmin=(826.258,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-158.54,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (307.635,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C-H': 8, 'C-O': 2, 'C=C': 1} +1D rotors: +pivots: [1, 2], dihedral: [6, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.24 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 44.29 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 2 3 4 5 F +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 24.47 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 2.23290027 0.04643045 0.00000031 +C 0.78053114 0.45879552 0.00000023 +O -0.01236128 -0.71547410 -0.00000017 +C -1.34813976 -0.55387367 0.00000026 +C -2.03851460 0.58154025 -0.00000023 +H 2.46465059 -0.54784075 -0.88457907 +H 2.46464960 -0.54784346 0.88457814 +H 2.87175980 0.93099341 0.00000202 +H 0.54001677 1.05894063 0.88572572 +H 0.54001708 1.05894118 -0.88572496 +H -1.84126392 -1.51959588 0.00000112 +H -1.58098825 1.56066388 -0.00000126 +H -3.11770253 0.53096337 0.00000043 +""", +) + +entry( + index = 105, + label = "CCOC[=O]OCC", + molecule = +""" +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +8 C u0 p0 c0 {1,S} {2,S} {3,D} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.21383,0.0849652,-0.000291805,7.48629e-07,-6.60823e-10,-80073.1,12.4536], Tmin=(10,'K'), Tmax=(400.54,'K')), + NASAPolynomial(coeffs=[-0.364314,0.0693851,-4.1293e-05,1.18286e-08,-1.31071e-12,-79374.9,31.5805], Tmin=(400.54,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-665.794,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (432.353,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 2, 'C-H': 10, 'C-O': 4, 'C=O': 1} +1D rotors: +pivots: [1, 2], dihedral: [9, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.90 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 29.18 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 38.08 kJ/mol +pivots: [4, 6], dihedral: [3, 4, 6, 7], rotor symmetry: 1, max scan energy: 38.09 kJ/mol +pivots: [6, 7], dihedral: [4, 6, 7, 8], rotor symmetry: 1, max scan energy: 29.18 kJ/mol +pivots: [7, 8], dihedral: [6, 7, 8, 16], rotor symmetry: 3, max scan energy: 12.90 kJ/mol + + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 3.42404762 -0.76070580 -0.00022962 +C 2.33446522 0.28238030 -0.00042368 +O 1.07679774 -0.40807442 -0.00029739 +C 0.00000000 0.37035101 -0.00046768 +O -0.00000005 1.57264299 -0.00066704 +O -1.07679771 -0.40807446 -0.00029494 +C -2.33446519 0.28238027 -0.00041798 +C -3.42404761 -0.76070581 -0.00023563 +H 3.35620648 -1.39430647 -0.88518442 +H 4.39927411 -0.27144559 -0.00032488 +H 3.35621515 -1.39397119 0.88496578 +H 2.38442587 0.92356529 -0.88266226 +H 2.38442747 0.92389643 0.88157415 +H -2.38442928 0.92388815 0.88158583 +H -2.38442397 0.92357354 -0.88265057 +H -3.35621513 -1.39398109 0.88495268 +H -3.35620650 -1.39429659 -0.88519752 +H -4.39927408 -0.27144558 -0.00032557 +""", +) + +entry( + index = 106, + label = "COC[CH]OC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +4 C u1 p0 c0 {1,S} {6,S} {15,S} +5 O u0 p2 c0 {1,S} {2,S} +6 O u0 p2 c0 {3,S} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.2406,0.070506,-0.000171881,3.09281e-07,-2.08971e-10,-22829,13.1729], Tmin=(10,'K'), Tmax=(489.702,'K')), + NASAPolynomial(coeffs=[2.70531,0.0493496,-2.888e-05,8.1487e-09,-8.92084e-13,-22470.5,18.4986], Tmin=(489.702,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-189.836,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (336.736,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 4, 'C-H': 9, 'C-C': 1} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 8.28 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 16.94 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 23.15 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 3 4 5 12 F +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 38.93 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 12 3 4 5 F +D 1 2 3 4 F +pivots: [5, 6], dihedral: [4, 5, 6, 13], rotor symmetry: 3, max scan energy: 5.44 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.76280445 -1.14028112 0.01535472 +O 1.85942493 0.22225258 -0.31413538 +C 0.84295577 1.02552508 0.27589970 +C -0.52416311 0.78009486 -0.23463114 +O -1.25775150 -0.14695975 0.42283115 +C -2.52686961 -0.41591117 -0.13591336 +H 0.85826449 -1.60178204 -0.39638648 +H 1.75831141 -1.28893213 1.10351439 +H 2.63705044 -1.63474514 -0.40709567 +H 0.84672224 0.89000675 1.36637162 +H 1.13625240 2.05278481 0.05370717 +H -0.79252016 0.98513323 -1.26794064 +H -2.42920783 -0.79546964 -1.15823456 +H -2.99747553 -1.17400647 0.48667050 +H -3.14507867 0.48638583 -0.14296880 +""", +) + +entry( + index = 107, + label = "[O-][Np][=O]O[Li]", + molecule = +""" +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p3 c-1 {4,S} +3 O u0 p2 c0 {4,D} +4 N u0 p0 c+1 {1,S} {2,S} {3,D} +5 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95668,0.00224764,6.75905e-05,-1.43287e-07,8.99133e-11,-34037.7,8.08388], Tmin=(10,'K'), Tmax=(544.829,'K')), + NASAPolynomial(coeffs=[4.02616,0.016487,-1.22206e-05,4.0602e-09,-4.98695e-13,-34264.2,5.78186], Tmin=(544.829,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-283.026,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'N=O': 1, 'N-O': 2} +1D rotors: +* Invalidated! pivots: [2, 4], dihedral: [1, 2, 4, 5], invalidation reason: Bond ([[1, 5]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.The rotor scan has a barrier of 838.64 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 2, optical isomers: 1 + +Geometry: +O 0.44869627 -1.07437932 -0.00001231 +N -0.23520208 -0.00003792 -0.00000119 +O -1.43033770 -0.00025963 0.00001016 +O 0.44830940 1.07454773 -0.00001231 +Li 1.97168509 0.00024782 0.00003756 +""", +) + +entry( + index = 108, + label = "[Li]SSSSSS[Li]", + molecule = +""" +1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 S u0 p2 c0 {1,S} {5,S} +4 S u0 p2 c0 {2,S} {6,S} +5 S u0 p2 c0 {3,S} {7,S} +6 S u0 p2 c0 {4,S} {8,S} +7 Li u0 p0 c0 {5,S} +8 Li u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.30954,0.0560127,0.000196548,-1.05043e-06,1.17098e-09,-27522.4,14.7361], Tmin=(10,'K'), Tmax=(369.41,'K')), + NASAPolynomial(coeffs=[15.5412,0.015747,-1.42513e-05,5.48079e-09,-7.52375e-13,-29055.1,-40.607], Tmin=(369.41,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-228.772,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 2, 'S-S': 5} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[3, 8]]) broke during the scan.Bond ([[1, 5]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[7, 8]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.Bond ([[1, 7]]) broke during the scan. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[1, 5]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 8]]) broke during the scan.Bond ([[3, 4]]) broke during the scan.Bond ([[7, 8]]) broke during the scan.Bond ([[2, 8]]) broke during the scan.Bond ([[5, 6]]) broke during the scan.Bond ([[6, 7]]) broke during the scan.Bond ([[1, 7]]) broke during the scan.Bond ([[2, 3]]) broke during the scan.Bond ([[1, 8]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.Significant difference observed between consecutive conformersThe rotor scan has a barrier of 4638.47 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Bond ([[3, 8]]) broke during the scan.Bond ([[7, 8]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: Bond ([[3, 8]]) broke during the scan.Bond ([[7, 8]]) broke during the scan.Bond ([[1, 5]]) broke during the scan.Bond ([[1, 7]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 4]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: Bond ([[1, 5]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.Bond ([[2, 8]]) broke during the scan.Bond ([[3, 8]]) broke during the scan.Bond ([[7, 8]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[3, 4]]) broke during the scan.Significant difference observed between consecutive conformersThe rotor scan has a barrier of 237.71 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.29772235 1.05143173 1.58432106 +S 1.86737597 1.47856214 0.61820790 +S 1.78870604 0.04532187 -0.85142696 +S 1.09821354 -1.72581236 -0.09506836 +S -0.72880491 -1.35829842 0.81752683 +S -2.02714156 -0.50336881 -0.50965304 +S -1.96695750 1.52131562 -0.08214317 +Li 0.14957097 1.84195652 -1.03805980 +""", +) + +entry( + index = 109, + label = "[Li]SS[S]", + molecule = +""" +multiplicity 2 +1 S u0 p2 c0 {2,S} {4,S} +2 S u0 p2 c0 {1,S} {3,S} +3 S u1 p2 c0 {2,S} +4 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.82825,0.0127896,6.63646e-05,-2.64399e-07,2.50127e-10,-3317.63,10.5702], Tmin=(10,'K'), Tmax=(417.251,'K')), + NASAPolynomial(coeffs=[7.236,0.00647912,-5.70617e-06,2.15137e-09,-2.90898e-13,-3831.45,-5.64108], Tmin=(417.251,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-27.5851,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-S': 1, 'S-S': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: The rotor scan has a barrier of 87.47 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li -0.00029164 -1.88061351 0.00031014 +S -1.64056014 -0.25705326 0.00006949 +S 0.00005708 0.86696251 -0.00008210 +S 1.64043728 -0.25736778 0.00006951 +""", +) + +entry( + index = 110, + label = "O=C1O[C][F]C[F]O1", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {7,S} +3 O u0 p2 c0 {6,S} {8,S} +4 O u0 p2 c0 {7,S} {8,S} +5 O u0 p2 c0 {8,D} +6 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +7 C u1 p0 c0 {2,S} {4,S} {6,S} +8 C u0 p0 c0 {3,S} {4,S} {5,D} +9 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86634,0.00863828,0.000134234,-3.08225e-07,2.09389e-10,-88378,13.6803], Tmin=(10,'K'), Tmax=(497.078,'K')), + NASAPolynomial(coeffs=[3.50637,0.0366549,-2.61131e-05,8.49208e-09,-1.03119e-12,-88652.6,12.0437], Tmin=(497.078,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-734.85,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-F': 2, 'C-O': 4, 'C=O': 1, 'C-H': 1, 'C-C': 1} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -2.49813862 -0.09477813 0.04675173 +C -1.32598681 -0.05460666 -0.00860489 +O -0.48792523 -1.05338479 0.42866284 +C 0.79766886 -0.65668318 0.27258337 +F 1.57580340 -1.57799760 -0.26438298 +C 0.78160522 0.71883545 -0.34111839 +F 1.28515396 1.65541154 0.50098883 +O -0.58731034 0.95595871 -0.52236837 +H 1.30790394 0.79265665 -1.29432730 +""", +) + +entry( + index = 111, + label = "O=C[OC]O[CH2]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u1 p0 c0 {2,S} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.74465,0.0341353,-5.70048e-06,-1.50671e-08,7.28235e-12,-47095.4,11.2649], Tmin=(10,'K'), Tmax=(1049.4,'K')), + NASAPolynomial(coeffs=[9.75904,0.0258208,-1.46996e-05,3.91691e-09,-4.0085e-13,-49162.2,-21.8741], Tmin=(1049.4,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-391.539,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (241.12,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 4, 'C=O': 1, 'C-H': 5} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 40.92 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 6 10 11 F +pivots: [2, 5], dihedral: [1, 2, 5, 6], rotor symmetry: 1, max scan energy: 38.03 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 2 5 6 11 F +D 5 6 10 11 F +pivots: [3, 4], dihedral: [2, 3, 4, 7], rotor symmetry: 3, max scan energy: 3.20 kJ/mol +pivots: [5, 6], dihedral: [2, 5, 6, 10], rotor symmetry: 2, max scan energy: 22.75 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 6 10 11 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.02738340 -1.29667643 0.01701349 +C -0.04654373 -0.09957343 0.01792455 +O 1.00178444 0.70918265 0.00892019 +C 2.26790493 0.04964347 -0.00536109 +O -1.14963582 0.66996278 0.02591696 +C -2.35646901 0.03677362 0.06548275 +H 2.36545828 -0.56802926 -0.89785256 +H 2.38171168 -0.57579049 0.87971871 +H 3.00945441 0.84359598 -0.00887538 +H -3.19164285 0.70619022 -0.04866512 +H -2.38023833 -1.03409239 -0.05711663 +""", +) + +entry( + index = 112, + label = "[CH2]CtN", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {3,T} +2 C u1 p0 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.97566,0.00147517,3.87512e-05,-7.48941e-08,4.50762e-11,30070.6,5.57726], Tmin=(10,'K'), Tmax=(528.34,'K')), + NASAPolynomial(coeffs=[3.189,0.0126304,-7.68159e-06,2.3224e-09,-2.74994e-13,30081.2,8.18373], Tmin=(528.34,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (250.013,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C#N': 1, 'C-H': 2, 'C-C': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 0.00000000 0.00000000 1.19081292 +C 0.00000000 0.00000000 -0.19034534 +N 0.00000000 0.00000000 -1.35151389 +H 0.93626596 0.00000000 1.72908334 +H -0.93626596 0.00000000 1.72908334 +""", +) + +entry( + index = 113, + label = "[Li]N=[C]C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 Li u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.65421,0.0327694,-8.43234e-05,1.44345e-07,-9.36987e-11,20975.3,7.48533], Tmin=(10,'K'), Tmax=(485.128,'K')), + NASAPolynomial(coeffs=[4.29295,0.0181564,-1.02414e-05,2.82773e-09,-3.05595e-13,21023.3,5.99936], Tmin=(485.128,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (174.387,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 1, 'C-H': 3, 'C-C': 1, 'C=N': 1} +1D rotors: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: not a torsional mode (angles = 179.96, 109.61 degrees) + + +External symmetry: 3, optical isomers: 1 + +Geometry: +Li -3.06419338 -0.00016070 0.00336616 +N -1.00552464 0.00008324 -0.00204369 +C 0.13792585 0.00002801 -0.00106716 +C 1.58957226 -0.00008390 0.00115542 +H 1.95579451 -0.89431229 -0.50167921 +H 1.95287018 0.01039226 1.02812201 +H 1.95588321 0.88363931 -0.51986697 +""", +) + +entry( + index = 114, + label = "[Li]N=CC", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 N u0 p1 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 Li u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.71148,0.028102,-6.80134e-05,1.41494e-07,-1.0724e-10,11587,7.8912], Tmin=(10,'K'), Tmax=(461.055,'K')), + NASAPolynomial(coeffs=[2.71649,0.0241076,-1.39382e-05,3.90358e-09,-4.2523e-13,11813,13.3765], Tmin=(461.055,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (96.333,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (178.761,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 1, 'C-H': 4, 'C-C': 1, 'C=N': 1} +1D rotors: +pivots: [3, 4], dihedral: [2, 3, 4, 6], rotor symmetry: 3, max scan energy: 5.14 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.61674894 -0.54234889 0.00002700 +N 1.01717182 0.07357765 0.00001383 +C -0.14889597 0.50859545 0.00000437 +C -1.41462347 -0.32673923 0.00000301 +H -0.37138717 1.60123753 -0.00004874 +H -2.02582212 -0.09645732 0.87881869 +H -2.02579297 -0.09649924 -0.87884411 +H -1.16649739 -1.38892503 0.00003147 +""", +) + +entry( + index = 115, + label = "[Li]OC[=O]OCCO[C]1OCCO1", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {8,S} {11,S} +2 O u0 p2 c0 {9,S} {11,S} +3 O u0 p2 c0 {10,S} {11,S} +4 O u0 p2 c0 {7,S} {12,S} +5 O u0 p2 c0 {12,S} {13,S} +6 O u0 p2 c0 {12,D} +7 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S} +8 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +9 C u0 p0 c0 {2,S} {10,S} {18,S} {19,S} +10 C u0 p0 c0 {3,S} {9,S} {20,S} {21,S} +11 C u1 p0 c0 {1,S} {2,S} {3,S} +12 C u0 p0 c0 {4,S} {5,S} {6,D} +13 Li u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.75158,0.138374,-0.000562608,1.53257e-06,-1.46938e-09,-121666,18.4317], Tmin=(10,'K'), Tmax=(355.521,'K')), + NASAPolynomial(coeffs=[0.455181,0.0918228,-6.07855e-05,1.8852e-08,-2.2181e-12,-121045,33.5695], Tmin=(355.521,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-1011.64,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (507.183,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'C-O': 9, 'C-C': 2, 'C=O': 1, 'C-H': 8} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 9], invalidation reason: +* Invalidated! pivots: [8, 9], dihedral: [7, 8, 9, 10], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 5.62009559 0.53270775 -0.31124866 +O 3.83849498 1.08783719 -0.36393360 +C 3.64651509 -0.11482735 -0.03518832 +O 4.57897270 -0.93722777 0.13040618 +O 2.39988517 -0.56740056 0.15442057 +C 1.34327791 0.36673511 -0.02961815 +C 0.06552619 -0.38583481 0.26312151 +O -0.99961577 0.53272354 0.05769874 +C -2.21059471 0.08239610 0.44428208 +O -3.15131544 1.07256915 0.44240307 +C -4.30598986 0.59712964 -0.24369464 +C -4.08795727 -0.90834530 -0.26622473 +O -2.67301295 -1.00677064 -0.26639919 +H 1.34254288 0.74819764 -1.05241188 +H 1.45788217 1.21429473 0.64804844 +H 0.05603550 -0.74636783 1.29559775 +H -0.03725521 -1.24381169 -0.40653498 +H -4.32802149 1.02410033 -1.25038113 +H -5.19694003 0.90363788 0.30304886 +H -4.47117068 -1.39641250 -1.16043119 +H -4.49982055 -1.39251146 0.62475375 +""", +) + +entry( + index = 116, + label = "O=[C]OC[F]C[F]O[Li]", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {7,S} +3 O u0 p2 c0 {6,S} {8,S} +4 O u0 p2 c0 {7,S} {9,S} +5 O u0 p2 c0 {8,D} +6 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} +7 C u0 p0 c0 {2,S} {4,S} {6,S} {11,S} +8 C u1 p0 c0 {3,S} {5,D} +9 Li u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.3912,0.0628009,-8.24794e-05,6.5321e-08,-2.26929e-11,-105863,14.473], Tmin=(10,'K'), Tmax=(654.939,'K')), + NASAPolynomial(coeffs=[7.37629,0.0384622,-2.67369e-05,8.58024e-09,-1.03413e-12,-106385,-3.06621], Tmin=(654.939,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-880.201,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-C': 1, 'C-H': 2, 'C-F': 2, 'C-O': 3, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Another conformer for O=[C]OC[F]C[F]O[Li] exists which is 0.94 kJ/mol lower. +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 7], invalidation reason: Another conformer for O=[C]OC[F]C[F]O[Li] exists which is 6.23 kJ/mol lower. But unable to propose troubleshooting methods. +* Invalidated! pivots: [6, 8], dihedral: [4, 6, 8, 9], invalidation reason: + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -2.99508314 -0.71424534 0.23117819 +C -2.09633350 -0.11258515 -0.22460767 +O -0.84280654 -0.08982312 0.22765934 +C 0.07552098 0.70877929 -0.48914829 +F 0.13570435 1.93111131 0.09481565 +C 1.43114838 0.00119668 -0.47859152 +F 1.69540623 -0.10507473 1.11798345 +O 1.43918985 -1.18617766 -0.92650102 +Li 1.41928113 -1.87602247 0.74687257 +H -0.26847996 0.83143348 -1.51954770 +H 2.24595864 0.69415361 -0.73291377 +""", +) + +entry( + index = 117, + label = "[CH3]", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9921,0.000373272,9.29867e-06,-1.0512e-08,3.94584e-12,16361.2,0.199303], Tmin=(10,'K'), Tmax=(673.422,'K')), + NASAPolynomial(coeffs=[3.18361,0.00517559,-1.39825e-06,7.77221e-11,1.44999e-14,16470.1,3.78012], Tmin=(673.422,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (136.032,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 3} + +External symmetry: 6, optical isomers: 1 + +Geometry: +C 0.00000000 0.00000000 0.00000000 +H 1.07953380 0.00000000 0.00000000 +H -0.53976690 0.93490370 0.00000000 +H -0.53976690 -0.93490370 0.00000000 +""", +) + +entry( + index = 118, + label = "[Li]OC[=O]OC", + molecule = +""" +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.65963,0.0337136,-6.80364e-05,1.5491e-07,-1.3672e-10,-86561.4,9.89951], Tmin=(10,'K'), Tmax=(405.141,'K')), + NASAPolynomial(coeffs=[2.52777,0.0330551,-2.17863e-05,6.71104e-09,-7.84865e-13,-86372.5,15.536], Tmin=(405.141,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-719.719,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (199.547,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 3, 'C-O': 3, 'Li-O': 1, 'C=O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.The rotor scan has a barrier of 352.57 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 2, max scan energy: 39.88 kJ/mol +pivots: [5, 6], dihedral: [3, 5, 6, 7], rotor symmetry: 3, max scan energy: 3.18 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.32284747 -0.71573642 0.00039492 +O 1.39854286 0.88820375 -0.00012639 +C 0.40349369 0.12323511 -0.00002685 +O 0.50524016 -1.13574728 0.00020648 +O -0.80375439 0.69941157 -0.00010632 +C -1.92343462 -0.17595307 -0.00000070 +H -1.92341418 -0.80989255 0.88723880 +H -1.92326021 -0.81030876 -0.88694064 +H -2.80117178 0.46706031 -0.00022479 +""", +) + +entry( + index = 119, + label = "CC=O", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.97375,0.00138089,3.93603e-05,-5.68697e-08,2.65344e-11,-21440,7.3352], Tmin=(10,'K'), Tmax=(553.447,'K')), + NASAPolynomial(coeffs=[1.46376,0.019522,-9.80819e-06,2.35832e-09,-2.20271e-13,-21162.2,17.9595], Tmin=(553.447,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-178.276,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (153.818,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C-H': 4, 'C=O': 1} +1D rotors: +pivots: [1, 2], dihedral: [4, 1, 2, 3], rotor symmetry: 3, max scan energy: 4.57 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 1.16318107 -0.14751851 -0.00000730 +C -0.23352905 0.39621664 -0.00003398 +O -1.22714130 -0.27637258 -0.00053479 +H 1.69804729 0.22679869 -0.87683072 +H 1.69634923 0.22329875 0.87936235 +H 1.15401286 -1.23577865 -0.00206977 +H -0.31081906 1.50446595 0.00052493 +""", +) + +entry( + index = 120, + label = "O=C[[Li]]O[Li]", + molecule = +""" +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 Li u0 p0 c0 {3,S} +5 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88159,0.00771836,7.57875e-05,-2.02617e-07,1.48082e-10,-48995.3,8.1825], Tmin=(10,'K'), Tmax=(500.259,'K')), + NASAPolynomial(coeffs=[5.95115,0.0139078,-1.09482e-05,3.82629e-09,-4.90478e-13,-49486.9,-3.21214], Tmin=(500.259,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-407.398,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-Li': 1, 'Li-O': 1, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 4], dihedral: [1, 2, 4, 5], invalidation reason: Bond ([[1, 5]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[1, 3]]) broke during the scan.Bond ([[2, 3]]) broke during the scan.The rotor scan has a barrier of 2070.99 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 0.75497260 -0.61072885 -0.00002187 +C 0.05436362 0.56031792 0.00000135 +Li 1.96480243 0.68669106 0.00004198 +O -1.19360227 0.44434888 -0.00000444 +Li -0.90443243 -1.36406578 0.00005362 +""", +) + +entry( + index = 121, + label = "CCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9555,0.00251688,7.99058e-05,-1.28495e-07,6.74156e-11,-14245.8,6.71064], Tmin=(10,'K'), Tmax=(490.12,'K')), + NASAPolynomial(coeffs=[0.0397609,0.0344763,-1.79115e-05,4.56543e-09,-4.60215e-13,-13862,22.8092], Tmin=(490.12,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-118.47,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (249.434,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 2, 'C-H': 8} +1D rotors: +pivots: [1, 2], dihedral: [4, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.38 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 9], rotor symmetry: 3, max scan energy: 12.38 kJ/mol + + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 1.26788914 0.00008019 0.25915408 +C 0.00000000 0.00000000 -0.58546348 +C -1.26788914 -0.00008019 0.25915408 +H 1.30983724 -0.88179406 0.90358697 +H 1.30919298 0.88126682 0.90457183 +H 2.16594743 0.00076862 -0.36150799 +H 0.00013165 -0.87456627 -1.24300454 +H -0.00013165 0.87456627 -1.24300454 +H -1.30983724 0.88179406 0.90358697 +H -2.16594743 -0.00076862 -0.36150799 +H -1.30919298 -0.88126682 0.90457183 +""", +) + +entry( + index = 122, + label = "C[CH]C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.70959,0.033803,-0.000160338,4.46071e-07,-3.88977e-10,8800.49,8.16573], Tmin=(10,'K'), Tmax=(422.78,'K')), + NASAPolynomial(coeffs=[-0.140949,0.0317626,-1.66053e-05,4.19316e-09,-4.12474e-13,9469.9,27.4936], Tmin=(422.78,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (73.1627,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (224.491,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 2, 'C-H': 7} +1D rotors: +pivots: [1, 2], dihedral: [4, 1, 2, 3], rotor symmetry: 3, max scan energy: 2.70 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 1 2 3 7 F +pivots: [2, 3], dihedral: [1, 2, 3, 8], rotor symmetry: 3, max scan energy: 2.34 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 6 1 2 7 F + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.00558570 -0.19802489 1.29032381 +C 0.04795234 0.53462521 0.00000000 +C -0.00558570 -0.19802489 -1.29032381 +H 0.71430070 -1.02392781 1.31222296 +H 0.20037673 0.45369679 2.14008322 +H -0.99363379 -0.65173352 1.45969561 +H -0.06296657 1.61218397 0.00000000 +H -0.99363379 -0.65173352 -1.45969561 +H 0.20037673 0.45369679 -2.14008322 +H 0.71430070 -1.02392781 -1.31222296 +""", +) + +entry( + index = 123, + label = "CC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.02909,-0.00171795,4.64246e-05,-5.51505e-08,2.12057e-11,-11481.6,3.50873], Tmin=(10,'K'), Tmax=(710.393,'K')), + NASAPolynomial(coeffs=[-0.457388,0.0249474,-1.28427e-05,3.24976e-09,-3.25064e-13,-10879.6,23.37], Tmin=(710.393,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-95.4547,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (178.761,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C-H': 6} +1D rotors: +pivots: [1, 2], dihedral: [3, 1, 2, 6], rotor symmetry: 3, max scan energy: 11.17 kJ/mol + + +External symmetry: 6, optical isomers: 1 + +Geometry: +C 0.00000000 0.00000000 0.76129868 +C 0.00000000 0.00000000 -0.76129868 +H 1.01673544 0.00000000 1.15914066 +H -0.50836772 0.88051872 1.15914066 +H -0.50836772 -0.88051872 1.15914066 +H -1.01673544 0.00000000 -1.15914066 +H 0.50836772 -0.88051872 -1.15914066 +H 0.50836772 0.88051872 -1.15914066 +""", +) + +entry( + index = 124, + label = "CC[C]C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91675,0.00580334,0.000144135,-3.12922e-07,2.26054e-10,-18240.3,7.52097], Tmin=(10,'K'), Tmax=(352.286,'K')), + NASAPolynomial(coeffs=[0.424514,0.045456,-2.47044e-05,6.59314e-09,-6.93093e-13,-17994.3,20.7255], Tmin=(352.286,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-151.676,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (320.107,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 3, 'C-H': 10} +1D rotors: +pivots: [1, 2], dihedral: [5, 1, 2, 3], rotor symmetry: 3, max scan energy: 13.50 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 9], rotor symmetry: 3, max scan energy: 13.52 kJ/mol +pivots: [2, 4], dihedral: [1, 2, 4, 12], rotor symmetry: 3, max scan energy: 13.52 kJ/mol + + +External symmetry: 3, optical isomers: 1 + +Geometry: +C -0.53495501 1.35032158 -0.09393970 +C 0.00005941 0.00012006 0.37354017 +C -0.90164036 -1.13780240 -0.09565549 +C 1.43592456 -0.21182966 -0.09693968 +H -1.55341158 1.52070355 0.26250362 +H -0.55309025 1.40105676 -1.18693903 +H 0.08832358 2.17217190 0.26573290 +H 0.00099078 -0.00072717 1.46999935 +H -0.93515339 -1.17825712 -1.18872455 +H -0.54028404 -2.10496858 0.26113513 +H -1.92547105 -1.00909482 0.26284618 +H 2.09325063 0.58656828 0.25484933 +H 1.48592497 -0.22534850 -1.19005128 +H 1.83766133 -1.16083308 0.26537226 +""", +) + +entry( + index = 125, + label = "C[C][C]C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.49941,0.0531143,-0.000214213,5.24497e-07,-4.20957e-10,4342.97,9.46193], Tmin=(10,'K'), Tmax=(446.658,'K')), + NASAPolynomial(coeffs=[-0.461951,0.0422594,-2.21688e-05,5.62877e-09,-5.57975e-13,5159,30.554], Tmin=(446.658,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (36.1048,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (295.164,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 3, 'C-H': 9} +1D rotors: +pivots: [1, 2], dihedral: [5, 1, 2, 3], rotor symmetry: 3, max scan energy: 4.15 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 8], rotor symmetry: 3, max scan energy: 4.15 kJ/mol +pivots: [2, 4], dihedral: [1, 2, 4, 11], rotor symmetry: 3, max scan energy: 4.15 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 0.84236377 1.21644497 -0.01707990 +C -0.00095504 0.00028515 0.15029730 +C 0.63337324 -1.33729782 -0.01372311 +C -1.47620196 0.12069611 -0.01492324 +H 1.02122818 1.44399817 -1.08029236 +H 0.36895796 2.10055581 0.41679345 +H 1.82526950 1.09376963 0.44488499 +H 1.62268144 -1.37402473 0.44933956 +H 0.77385106 -1.59328387 -1.07623058 +H 0.02205705 -2.13153096 0.42160617 +H -1.76621159 0.14718553 -1.07769071 +H -2.00245016 -0.72660453 0.43151853 +H -1.86033912 1.03897366 0.43614190 +""", +) + +entry( + index = 126, + label = "[Li]CCOC", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 O u0 p2 c0 {1,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.67451,0.0283481,1.19194e-05,-3.40367e-08,1.55074e-11,-15151.2,9.48544], Tmin=(10,'K'), Tmax=(811.696,'K')), + NASAPolynomial(coeffs=[3.35157,0.0381668,-2.14291e-05,5.84051e-09,-6.20703e-13,-15369.8,9.30654], Tmin=(811.696,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-126.003,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 1, 'C-C': 1, 'C-H': 7, 'C-O': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Could not read energies +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Could not read energies +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 10], invalidation reason: Could not read energies + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.78876416 -1.69187212 -0.00038797 +C -1.85872065 0.01809370 0.00120707 +C -0.52226612 0.66164337 0.00069223 +O 0.54673333 -0.40951684 -0.00118316 +C 1.85388131 0.09471868 -0.00018107 +H -2.44126130 0.25185673 -0.88935220 +H -2.44006597 0.25091561 0.89279329 +H -0.29778941 1.26016059 -0.89064248 +H -0.29645132 1.25845381 0.89283319 +H 2.03965562 0.70789440 0.88999934 +H 2.55210169 -0.74316939 -0.00208838 +H 2.03951684 0.71176874 -0.88770484 +""", +) + +entry( + index = 127, + label = "O=C[[Li]]OCCO[Li]", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,D} {11,S} +4 O u0 p2 c0 {1,S} {3,S} +5 O u0 p2 c0 {2,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 Li u0 p0 c0 {3,S} +12 Li u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.71714,0.0236547,0.000213535,-7.69379e-07,7.94518e-10,-63273.5,12.3183], Tmin=(10,'K'), Tmax=(341.298,'K')), + NASAPolynomial(coeffs=[5.1882,0.042349,-2.65602e-05,8.10123e-09,-9.57734e-13,-63583.2,3.73653], Tmin=(341.298,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-526.046,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (274.378,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-Li': 1, 'C-C': 1, 'C-H': 4, 'C-O': 3, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 4], dihedral: [1, 2, 4, 5], invalidation reason: Significant difference observed between consecutive conformersThe rotor scan has a barrier of 49.03 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [4, 5], dihedral: [2, 4, 5, 6], invalidation reason: Bond ([[2, 3]]) broke during the scan.Bond ([[2, 3]]) broke during the scan. But unable to propose troubleshooting methods. +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 92.30 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 2 4 5 10 F +D 5 6 7 8 F +A 6 7 8 F +D 1 2 3 4 F +pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 1, max scan energy: 91.03 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 6 7 8 F +D 4 5 6 11 F +D 2 4 5 9 F +D 1 2 3 4 F + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.23319857 -0.56604853 -0.18597208 +C 1.62401356 0.47478988 0.13532898 +Li 3.52774211 0.66941462 0.05816733 +O 0.28420697 0.39853042 0.22761639 +C -0.41916161 -0.84517184 -0.11369408 +C -1.89131030 -0.60284085 0.22169499 +O -2.33819335 0.59477528 -0.25994559 +Li -1.08316521 1.74559144 -0.08943089 +H 0.03120207 -1.66894701 0.44172349 +H -0.27504159 -1.00904158 -1.18367401 +H -1.99461454 -0.69143859 1.32450737 +H -2.43582689 -1.47645220 -0.19008551 +""", +) + +entry( + index = 128, + label = "[Li]C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9801,0.00128367,3.8126e-05,-7.82619e-08,5.13076e-11,11242.2,3.06968], Tmin=(10,'K'), Tmax=(472.733,'K')), + NASAPolynomial(coeffs=[3.24035,0.0114201,-6.33956e-06,1.79439e-09,-2.04304e-13,11268.8,5.62609], Tmin=(472.733,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (93.4689,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 3, 'C-Li': 1} + +External symmetry: 3, optical isomers: 1 + +Geometry: +Li -1.58833785 0.00000628 -0.00001783 +C 0.38564768 -0.00008995 0.00000066 +H 0.81718638 -0.83585541 -0.56734642 +H 0.81704831 -0.07352483 1.00756488 +H 0.81685584 0.90950728 -0.43964241 +""", +) + +entry( + index = 129, + label = "[Li]O", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.47737,0.00136998,1.54213e-05,-3.64007e-08,2.39732e-11,-28861.9,3.98038], Tmin=(10,'K'), Tmax=(555.936,'K')), + NASAPolynomial(coeffs=[4.0159,0.00259657,-1.65256e-06,5.79721e-10,-7.91253e-14,-29000.6,0.989438], Tmin=(555.936,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-239.98,'kJ/mol'), + Cp0 = (29.1007,'J/(mol*K)'), + CpInf = (54.0441,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 1, 'H-O': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00000000 -0.00008010 1.26774229 +O 0.00000000 0.00008029 -0.31732408 +H 0.00000000 -0.00040212 -1.26461597 +""", +) + +entry( + index = 130, + label = "[Li]OC", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.81392,0.0189919,-7.01616e-05,1.71307e-07,-1.36293e-10,-24814.9,4.91423], Tmin=(10,'K'), Tmax=(458.721,'K')), + NASAPolynomial(coeffs=[2.03098,0.017522,-9.71089e-06,2.58372e-09,-2.67078e-13,-24472.3,14.0779], Tmin=(458.721,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-206.323,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 3, 'Li-O': 1, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: not a torsional mode (angles = 179.97, 112.54 degrees) + + +External symmetry: 3, optical isomers: 1 + +Geometry: +Li -2.03074713 -0.00000366 0.00011672 +O -0.44147261 -0.00013270 0.00004692 +C 0.92840807 0.00003223 0.00076016 +H 1.35096098 0.22197901 0.99618208 +H 1.35153283 0.75118522 -0.68878838 +H 1.35166500 -0.97255448 -0.30519035 +""", +) + +entry( + index = 131, + label = "[Li]OC=O", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96476,0.00222446,4.9425e-05,-1.03857e-07,6.68737e-11,-59837.8,6.7387], Tmin=(10,'K'), Tmax=(501.15,'K')), + NASAPolynomial(coeffs=[3.21811,0.0151586,-1.01645e-05,3.18424e-09,-3.77695e-13,-59850.5,8.95115], Tmin=(501.15,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-497.529,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (108.088,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'Li-O': 1, 'C-H': 1, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.The rotor scan has a barrier of 505.04 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 0.00025902 -1.54247119 0.00000000 +O -1.10529344 -0.02948707 0.00000000 +C -0.00012241 0.57041887 0.00000000 +O 1.10525781 -0.02909878 0.00000000 +H -0.00034105 1.67443662 0.00000000 +""", +) + +entry( + index = 132, + label = "[Li]OC=C", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 Li u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.98979,0.0116021,8.90767e-06,-1.54016e-08,5.39156e-12,-19251.8,8.93608], Tmin=(10,'K'), Tmax=(1105.97,'K')), + NASAPolynomial(coeffs=[5.79537,0.014206,-7.01248e-06,1.66253e-09,-1.53777e-13,-20209.8,-2.48221], Tmin=(1105.97,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-160.027,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (153.818,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 3, 'Li-O': 1, 'C=C': 1, 'C-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 0.09 kJ/mol (set as a FreeRotor) +Troubleshot with the following constraints and 8.0 degrees resolution: +D 1 1 2 3 F + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.41820203 -0.51253326 0.00001356 +O 0.92308402 0.09742846 -0.00000753 +C -0.33646448 0.45418498 -0.00007440 +C -1.40272194 -0.35593443 -0.00002042 +H -0.51409438 1.53731982 -0.00000833 +H -1.29276427 -1.43489140 0.00000876 +H -2.40046950 0.06168265 0.00002845 +""", +) + +entry( + index = 133, + label = "[Li]F", + molecule = +""" +1 F u0 p3 c0 {2,S} +2 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.51933,-0.00156062,1.33733e-05,-2.13521e-08,1.08314e-11,-42047.7,4.07628], Tmin=(10,'K'), Tmax=(653.288,'K')), + NASAPolynomial(coeffs=[3.36888,0.00216887,-1.63791e-06,5.46605e-10,-6.68761e-14,-42087.9,4.27943], Tmin=(653.288,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-349.603,'kJ/mol'), + Cp0 = (29.1007,'J/(mol*K)'), + CpInf = (37.4151,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'F-Li': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.00000000 0.00000000 1.18031597 +F 0.00000000 0.00000000 -0.39337832 +""", +) + +entry( + index = 134, + label = "O=C1OCCO1", + molecule = +""" +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.99055,0.000148766,0.000103635,-1.68495e-07,8.70101e-11,-63266.3,10.3612], Tmin=(10,'K'), Tmax=(573.341,'K')), + NASAPolynomial(coeffs=[-0.753476,0.0415396,-2.63509e-05,7.8793e-09,-8.9718e-13,-62858.6,29.4206], Tmin=(573.341,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-526.038,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 4, 'C-H': 4, 'C=O': 1, 'C-C': 1} + +External symmetry: 2, optical isomers: 2 + +Geometry: +O 0.00000000 0.00000000 2.02874124 +C 0.00000000 0.00000000 0.84492828 +O 0.09584228 1.10344555 0.07323799 +C -0.10549843 0.75554414 -1.29151098 +C 0.10549843 -0.75554414 -1.29151098 +O -0.09584228 -1.10344555 0.07323799 +H 0.61399294 1.29615784 -1.90320917 +H -1.11929351 1.03811369 -1.58265706 +H -0.61399294 -1.29615784 -1.90320917 +H 1.11929351 -1.03811369 -1.58265706 +""", +) + +entry( + index = 135, + label = "[Li]OC[=O]OC[CH2]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {10,D} +4 O u0 p2 c0 {1,S} {3,S} +5 O u0 p2 c0 {3,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 Li u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.47881,0.0534076,-0.000102784,1.90061e-07,-1.5602e-10,-65742.6,14.0882], Tmin=(10,'K'), Tmax=(359.492,'K')), + NASAPolynomial(coeffs=[4.14301,0.0406641,-2.72754e-05,8.61253e-09,-1.03132e-12,-65755.8,12.0444], Tmin=(359.492,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-546.614,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C-H': 4, 'C-O': 3, 'Li-O': 1, 'C=O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Significant difference observed between consecutive conformersThe rotor scan has a barrier of 351.55 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 2, max scan energy: 39.39 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 6 7 11 F +pivots: [5, 6], dihedral: [3, 5, 6, 7], rotor symmetry: 1, max scan energy: 31.21 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +D 5 6 7 11 F +pivots: [6, 7], dihedral: [5, 6, 7, 10], rotor symmetry: 1, max scan energy: 2.88 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 2.88086252 -0.47386944 -0.01026535 +O 1.76427736 1.00342906 0.01131559 +C 0.87133956 0.12208210 0.00246264 +O 1.12723228 -1.11466837 -0.01467234 +O -0.39761093 0.54667315 0.01266280 +C -1.41113158 -0.45559307 -0.00059389 +C -2.72766869 0.20896884 0.00196430 +H -1.27879751 -1.09471859 -0.88418908 +H -1.28732738 -1.11626020 0.86651654 +H -2.80002638 1.28140722 -0.10337926 +H -3.62722312 -0.38762000 0.05708010 +""", +) + +entry( + index = 136, + label = "C=C", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.1031,-0.00685262,4.99639e-05,-5.83238e-08,2.24226e-11,5124.75,3.22268], Tmin=(10,'K'), Tmax=(779.267,'K')), + NASAPolynomial(coeffs=[0.406086,0.0181127,-9.6186e-06,2.51082e-09,-2.57753e-13,5519.11,18.9699], Tmin=(779.267,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (42.6329,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4, 'C=C': 1} + +External symmetry: 4, optical isomers: 1 + +Geometry: +C 0.66096083 0.00000000 0.00000000 +C -0.66096083 0.00000000 0.00000000 +H 1.22953344 0.92300818 0.00000000 +H 1.22953344 -0.92300818 0.00000000 +H -1.22953344 0.92300818 0.00000000 +H -1.22953344 -0.92300818 0.00000000 +""", +) + +entry( + index = 137, + label = "CC[=N]N=C=C", + molecule = +""" +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 C u0 p0 c0 {5,D} {10,S} {11,S} +4 N u0 p1 c0 {2,S} {5,D} +5 C u0 p0 c0 {3,D} {4,D} +6 N u0 p1 c0 {2,D} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78428,0.0201195,9.66438e-05,-3.20689e-07,3.33403e-10,27618.8,13.1382], Tmin=(10,'K'), Tmax=(245.061,'K')), + NASAPolynomial(coeffs=[2.57905,0.0397919,-2.37694e-05,6.88433e-09,-7.72402e-13,27677.9,17.2579], Tmin=(245.061,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (229.643,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (274.378,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C-H': 5, 'C=C': 1, 'C=N': 2, 'H-N': 1, 'C-N': 1} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 6.36 kJ/mol +pivots: [2, 4], dihedral: [1, 2, 4, 5], rotor symmetry: 1, max scan energy: 7.15 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 10], invalidation reason: The rotor scan has a barrier of 94.80 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -1.37847127 -1.41340293 0.03378849 +C -0.93986496 0.01570330 0.03250379 +N -1.64423417 0.94199296 -0.44844645 +N 0.30227369 0.24062686 0.68903495 +C 1.39888576 0.15554039 0.17746204 +C 2.60939331 0.08787280 -0.30328360 +H -2.36863917 -1.48722542 -0.40828490 +H -1.39541799 -1.80075686 1.05391143 +H -0.67368487 -2.02151918 -0.53809598 +H -1.19008341 1.84635588 -0.33999760 +H 3.06491968 0.96157390 -0.74623564 +H 3.15581166 -0.84329251 -0.26558605 +""", +) + +entry( + index = 138, + label = "[Li]N=C[C][Li]", + molecule = +""" +1 N u0 p1 c0 {3,D} {5,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 Li u0 p0 c0 {3,S} +5 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.82824,0.0193927,0.000180601,-1.19147e-06,2.18576e-09,25583.7,8.44129], Tmin=(10,'K'), Tmax=(197.937,'K')), + NASAPolynomial(coeffs=[4.61812,0.0243762,-1.58953e-05,4.95773e-09,-5.91561e-13,25511.4,4.87352], Tmin=(197.937,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (212.862,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (178.761,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 1, 'C-C': 1, 'C-H': 3, 'C=N': 1, 'Li-N': 1} +1D rotors: +pivots: [3, 4], dihedral: [2, 3, 4, 6], rotor symmetry: 3, max scan energy: 4.75 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 2.10726932 -1.37700481 -0.00002079 +N 0.88438735 -0.15432569 -0.00001100 +C -0.21865632 0.49230067 0.00000953 +C -1.52511016 -0.26520634 0.00000534 +Li 1.18385479 1.71801259 0.00000662 +H -2.11776614 0.01877747 0.87522761 +H -1.36935001 -1.35514370 -0.00002790 +H -2.11778691 0.01882583 -0.87518739 +""", +) + +entry( + index = 139, + label = "O=C1OC[F]C[F]O1", + molecule = +""" +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {7,S} +3 O u0 p2 c0 {6,S} {8,S} +4 O u0 p2 c0 {7,S} {8,S} +5 O u0 p2 c0 {8,D} +6 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +7 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} +8 C u0 p0 c0 {3,S} {4,S} {5,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.8934,0.00672172,0.000138003,-2.92755e-07,1.88563e-10,-114957,12.1946], Tmin=(10,'K'), Tmax=(505.719,'K')), + NASAPolynomial(coeffs=[2.04291,0.0422318,-2.92352e-05,9.3241e-09,-1.1156e-12,-115037,17.2215], Tmin=(505.719,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-955.836,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-C': 1, 'C-H': 2, 'C-F': 2, 'C-O': 4} + +External symmetry: 2, optical isomers: 2 + +Geometry: +O 0.00000000 0.00000000 2.45461711 +C 0.00000000 0.00000000 1.27957634 +O -0.71198850 0.85244613 0.49169691 +C -0.36680201 0.67192716 -0.84098132 +F 0.48117043 1.66168311 -1.23273358 +C 0.36680201 -0.67192716 -0.84098132 +F -0.48117043 -1.66168311 -1.23273358 +O 0.71198850 -0.85244613 0.49169691 +H -1.25824692 0.69526148 -1.46572027 +H 1.25824692 -0.69526148 -1.46572027 +""", +) + +entry( + index = 140, + label = "COC[=O]OC", + molecule = +""" +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.44337,0.063853,-0.000311288,9.22967e-07,-9.08041e-10,-71200,9.56899], Tmin=(10,'K'), Tmax=(361.212,'K')), + NASAPolynomial(coeffs=[0.170896,0.0482897,-3.15411e-05,9.62579e-09,-1.11542e-12,-70625.6,26.7023], Tmin=(361.212,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-592.025,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (266.063,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 6, 'C-O': 4, 'C=O': 1} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 3.12 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 39.91 kJ/mol +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 1, max scan energy: 39.94 kJ/mol +pivots: [5, 6], dihedral: [3, 5, 6, 10], rotor symmetry: 3, max scan energy: 3.12 kJ/mol + + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 2.32090289 0.01204504 0.00086367 +O 1.07661808 0.70812071 -0.00356624 +C 0.00012937 -0.07073352 -0.00015784 +O 0.00026658 -1.27234766 0.00586379 +O -1.07667375 0.70785679 -0.00448468 +C -2.32115353 0.01203211 -0.00118002 +H 2.41143206 -0.61720003 -0.88448534 +H 2.40949993 -0.60919763 0.89203265 +H 3.08680621 0.78300511 -0.00183520 +H -2.41138350 -0.60835526 0.89043824 +H -2.41086360 -0.61796989 -0.88607785 +H -3.08706365 0.78306903 -0.00564580 +""", +) + +entry( + index = 141, + label = "[Li]CO[Li]", + molecule = +""" +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 Li u0 p0 c0 {2,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91901,0.00497191,7.27376e-05,-1.62326e-07,1.05103e-10,-9964,7.19319], Tmin=(10,'K'), Tmax=(537.507,'K')), + NASAPolynomial(coeffs=[4.51416,0.018052,-1.26263e-05,4.15341e-09,-5.15739e-13,-10280.9,2.33858], Tmin=(537.507,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-82.8728,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 1, 'Li-O': 1, 'C-H': 2, 'C-Li': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 2]]) broke during the scan.Bond ([[2, 4]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[1, 3]]) broke during the scan.The rotor scan has a barrier of 317.06 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 1.62038376 0.41426065 0.00059896 +O -0.04564533 0.67442529 -0.00105888 +C -0.04123245 -0.79341812 -0.00032065 +Li -1.69621568 0.18733688 0.00292420 +H 0.41643095 -1.22068608 -0.91211129 +H 0.41863360 -1.21978630 0.91092871 +""", +) + +entry( + index = 142, + label = "[Li]OCCOC", + molecule = +""" +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96143,0.00513955,0.000499945,-3.42477e-06,8.48573e-09,-50805.2,8.45065], Tmin=(10,'K'), Tmax=(101.008,'K')), + NASAPolynomial(coeffs=[3.07737,0.0401421,-1.97492e-05,4.59678e-09,-4.1084e-13,-50787.4,10.6892], Tmin=(101.008,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-418.235,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (295.164,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C-H': 7, 'Li-O': 1, 'C-O': 3} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 85.02 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +D 7 3 4 5 F +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 91.63 kJ/mol +Troubleshot with the following constraints and 8.0 degrees resolution: +A 1 2 3 F +D 1 2 3 4 F +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformersSignificant difference observed between consecutive conformersSignificant difference observed between consecutive conformersSignificant difference observed between consecutive conformersBond ([[3, 4]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.Bond ([[5, 6]]) broke during the scan.Bond ([[2, 3]]) broke during the scan.Bond ([[6, 11]]) broke during the scan.Bond ([[6, 12]]) broke during the scan.Significant difference observed between consecutive conformersBond ([[1, 2]]) broke during the scan.The rotor scan has a barrier of 348.59 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +pivots: [5, 6], dihedral: [4, 5, 6, 11], rotor symmetry: 3, max scan energy: 8.75 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.50204033 -1.71201867 -0.01197927 +O -1.82725197 -0.65390924 0.17698570 +C -1.42062051 0.59302371 -0.20035201 +C 0.03195809 0.85599195 0.19709190 +O 0.81836014 -0.27891994 -0.22327680 +C 2.19399634 -0.11908863 0.02873179 +H -1.49374024 0.76023729 -1.29602827 +H -2.00964480 1.41194334 0.25890025 +H 0.12404112 0.94068322 1.28796045 +H 0.44007732 1.76064838 -0.27122171 +H 2.38634303 0.02764608 1.09820917 +H 2.59281296 0.74087696 -0.51915049 +H 2.70793547 -1.01957840 -0.30863091 +""", +) + +entry( + index = 143, + label = "O=C1OCC[F]O1", + molecule = +""" +1 F u0 p3 c0 {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {6,S} {7,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +7 C u0 p0 c0 {2,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93652,0.00372746,0.000114456,-2.09095e-07,1.18308e-10,-89782.7,11.9498], Tmin=(10,'K'), Tmax=(548.823,'K')), + NASAPolynomial(coeffs=[0.33967,0.04313,-2.92795e-05,9.28495e-09,-1.11263e-12,-89586.5,25.3351], Tmin=(548.823,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-746.522,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-C': 1, 'C-H': 3, 'C-F': 1, 'C-O': 4} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.21942094 -0.51083929 0.19672656 +C 1.11852571 -0.12814852 0.01573705 +O 0.66424821 1.11211148 0.26729112 +C -0.67853334 1.23412951 -0.17732499 +C -1.09649449 -0.20837896 -0.42649102 +F -1.81744135 -0.69088820 0.63180528 +O 0.11116958 -0.89049482 -0.50598659 +H -1.28041675 1.69887025 0.60070456 +H -0.70652833 1.83158788 -1.08975877 +H -1.67764289 -0.38709985 -1.33001777 +""", +) + +entry( + index = 144, + label = "[Li]C[CH2]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95128,0.00282043,6.53372e-05,-1.22111e-07,6.95264e-11,23119.7,5.88292], Tmin=(10,'K'), Tmax=(573.877,'K')), + NASAPolynomial(coeffs=[2.82678,0.021943,-1.41413e-05,4.48366e-09,-5.49332e-13,23062.9,9.06451], Tmin=(573.877,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (192.207,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 1, 'C-C': 1, 'C-H': 4} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 6], invalidation reason: Significant difference observed between consecutive conformersCould not read energies + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 0.00366262 -1.66871245 -0.00002205 +C -0.71336755 0.25370452 0.00000156 +C 0.71248746 0.25674866 0.00000473 +H -1.25257207 0.48358367 0.91506289 +H -1.25256202 0.48361961 -0.91505506 +H 1.25064695 0.48859087 0.91516706 +H 1.25066000 0.48864615 -0.91513703 +""", +) + +entry( + index = 145, + label = "[Li]CCO", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90776,0.00587833,0.000107563,-2.37904e-07,1.59106e-10,-16923.9,7.94053], Tmin=(10,'K'), Tmax=(499.767,'K')), + NASAPolynomial(coeffs=[3.42114,0.028742,-1.79937e-05,5.52922e-09,-6.58615e-13,-17112.2,7.58065], Tmin=(499.767,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-140.738,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-Li': 1, 'C-C': 1, 'C-H': 4, 'H-O': 1, 'C-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Could not read energies +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 9], invalidation reason: Could not read energies + + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li 0.11826891 -1.65503647 0.00098611 +C -1.26331591 -0.17285088 0.00161050 +C -0.07865549 0.71593633 -0.00110983 +O 1.17948562 -0.15392308 -0.00087985 +H -1.87957795 -0.06535860 -0.89033965 +H -1.87799433 -0.06229563 0.89424289 +H 0.02335970 1.33698323 -0.89579065 +H 0.02530497 1.33993947 0.89125063 +H 1.96830926 0.38839126 -0.00909126 +""", +) + +entry( + index = 146, + label = "[Li]OC[=O]O[Li]", + molecule = +""" +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 Li u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87545,0.00795656,9.20967e-05,-2.28079e-07,1.58749e-10,-100789,8.62044], Tmin=(10,'K'), Tmax=(512.584,'K')), + NASAPolynomial(coeffs=[5.46104,0.0201461,-1.54538e-05,5.28752e-09,-6.66018e-13,-101274,-1.11709], Tmin=(512.584,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-838.04,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'Li-O': 2, 'C=O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.The rotor scan has a barrier of 620.88 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: Bond ([[4, 6]]) broke during the scan.Bond ([[5, 6]]) broke during the scan.The rotor scan has a barrier of 447.96 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 1.81487751 -0.88066535 -0.00002361 +O 1.12980329 0.79985205 0.00000167 +C -0.00000608 0.23696256 0.00000260 +O 0.00003683 -1.11673454 0.00000373 +O -1.12987508 0.79972329 -0.00000453 +Li -1.81495072 -0.88075442 -0.00001058 +""", +) + +entry( + index = 147, + label = "C[CH2]", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.99459,0.000106529,3.72371e-05,-4.84586e-08,2.04315e-11,13169.6,5.69996], Tmin=(10,'K'), Tmax=(614.749,'K')), + NASAPolynomial(coeffs=[1.04451,0.0193016,-9.59845e-06,2.33164e-09,-2.23044e-13,13532.3,18.4971], Tmin=(614.749,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (109.494,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (153.818,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C-H': 5} +1D rotors: +pivots: [1, 2], dihedral: [3, 1, 2, 6], rotor symmetry: 6, max scan energy: 0.25 kJ/mol (set as a FreeRotor) + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.69131613 -0.00212838 0.00000000 +C 0.79074015 -0.01731498 0.00000000 +H -1.10233219 -0.49237476 -0.88521749 +H -1.08740975 1.02387265 0.00000000 +H -1.10233219 -0.49237476 0.88521749 +H 1.34752102 0.03693598 -0.92593771 +H 1.34752102 0.03693598 0.92593771 +""", +) + +entry( + index = 148, + label = "[Li]O[Li]", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.97457,0.00399117,0.000122677,-1.41523e-06,4.77471e-09,-18164.1,-4.08005], Tmin=(10,'K'), Tmax=(106.631,'K')), + NASAPolynomial(coeffs=[4.10859,0.00600987,-4.83844e-06,1.70563e-09,-2.19407e-13,-18171,-4.61446], Tmin=(106.631,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-147.25,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-O': 2} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li 1.61582311 0.00000000 0.00056511 +O 0.00000000 0.00000000 -0.00003394 +Li -1.61582311 0.00000000 0.00056511 +""", +) + +entry( + index = 149, + label = "[Li]N=C=C", + molecule = +""" +1 N u0 p1 c0 {3,D} {4,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92788,0.00450654,6.77786e-05,-1.53421e-07,1.01786e-10,16048.8,7.216], Tmin=(10,'K'), Tmax=(521.655,'K')), + NASAPolynomial(coeffs=[4.36408,0.0165073,-1.08544e-05,3.46214e-09,-4.24353e-13,15794.5,3.39419], Tmin=(521.655,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (133.415,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'Li-N': 1, 'C-H': 2, 'C=C': 1, 'C=N': 1} + +External symmetry: 1, optical isomers: 1 + +Geometry: +Li -0.29827609 -1.56389866 0.00136400 +N -1.30168683 0.25133694 0.00060114 +C -0.13234636 0.36772868 -0.00027877 +C 1.21430650 0.03586485 -0.00092938 +H 1.75750803 0.26012364 0.91069584 +H 1.75614259 0.25843064 -0.91378741 +""", +) + +entry( + index = 150, + label = "[Li]OO", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96242,0.00211443,3.29383e-05,-6.53611e-08,3.72672e-11,-21080.7,6.65109], Tmin=(10,'K'), Tmax=(614.285,'K')), + NASAPolynomial(coeffs=[4.30552,0.00915052,-6.87942e-06,2.4187e-09,-3.15771e-13,-21297.7,3.73941], Tmin=(614.285,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-175.291,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (83.1447,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'O-O': 1, 'H-O': 1, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: The rotor scan has a barrier of 67.19 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li -0.68729161 -1.21360920 0.07695217 +O -0.62771604 0.49204238 -0.00516494 +O 0.73494537 -0.08631909 -0.09704371 +H 1.20180683 0.39642320 0.58672388 +""", +) + +entry( + index = 151, + label = "[Li]O[O]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 Li u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.98529,0.000791682,1.72084e-05,-3.04004e-08,1.57297e-11,-11542,5.77242], Tmin=(10,'K'), Tmax=(645.86,'K')), + NASAPolynomial(coeffs=[3.62608,0.00676261,-5.35955e-06,1.87544e-09,-2.39985e-13,-11573.7,6.74348], Tmin=(645.86,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-95.9724,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (58.2013,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'O-O': 1, 'Li-O': 1} + +External symmetry: 2, optical isomers: 1 + +Geometry: +Li -0.01445143 -1.37193014 0.00000000 +O -0.65913039 0.26394883 0.00000000 +O 0.66445417 0.25009976 0.00000000 +""", +) + +entry( + index = 152, + label = "O=C1OC[F][CH]O1", + molecule = +""" +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {6,S} {7,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {8,S} +6 C u1 p0 c0 {3,S} {5,S} {9,S} +7 C u0 p0 c0 {2,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90511,0.00562265,0.000114411,-2.27323e-07,1.35289e-10,-66351.2,12.3312], Tmin=(10,'K'), Tmax=(557.367,'K')), + NASAPolynomial(coeffs=[2.57807,0.0363642,-2.54234e-05,8.23379e-09,-1.00179e-12,-66532.9,15.0011], Tmin=(557.367,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-551.713,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=O': 1, 'C-C': 1, 'C-H': 2, 'C-F': 1, 'C-O': 4} + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.20596130 -0.52514743 0.21113867 +C 1.10925817 -0.14631236 0.01369757 +O 0.07290657 -0.89928884 -0.42275247 +C -1.11024906 -0.14865163 -0.43237742 +F -1.91517090 -0.57304395 0.60190907 +C -0.61054024 1.22928300 -0.21720114 +O 0.68732297 1.14640616 0.17311135 +H -1.65817222 -0.33855369 -1.35526327 +H -1.16697667 2.10577654 0.06835142 +""", +) + +entry( + index = 153, + label = "CCtN", + molecule = +""" +1 N u0 p1 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.99047,0.0004167,3.87572e-05,-6.00196e-08,3.03686e-11,7668.9,5.03807], Tmin=(10,'K'), Tmax=(509.148,'K')), + NASAPolynomial(coeffs=[1.93367,0.0165754,-8.84789e-06,2.31339e-09,-2.37896e-13,7878.35,13.5726], Tmin=(509.148,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (63.7554,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C#N': 1, 'C-H': 3} + +External symmetry: 3, optical isomers: 1 + +Geometry: +N 0.00000000 0.00000000 1.42802996 +C 0.00000000 0.00000000 0.28152438 +C 0.00000000 0.00000000 -1.17445227 +H 1.02399676 0.00000000 -1.54630205 +H -0.51199838 -0.88680721 -1.54630205 +H -0.51199838 0.88680721 -1.54630205 +""", +) + +entry( + index = 154, + label = "COCCOC", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 O u0 p2 c0 {1,S} {3,S} +6 O u0 p2 c0 {2,S} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.08519,0.0735614,-0.000150283,2.07465e-07,-1.07502e-10,-44483,10.4441], Tmin=(10,'K'), Tmax=(635.241,'K')), + NASAPolynomial(coeffs=[2.31803,0.0498085,-2.67006e-05,6.93465e-09,-7.06715e-13,-43808.8,18.3364], Tmin=(635.241,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-369.942,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (361.68,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C-H': 10, 'C-O': 4} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 9.82 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 30.67 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 36.95 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 30.67 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 14], rotor symmetry: 3, max scan energy: 9.82 kJ/mol + + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 2.96325442 -0.11316643 -0.00014617 +O 1.71092399 0.51732109 0.00002989 +C 0.64449209 -0.39543599 0.00010228 +C -0.64451233 0.39566066 0.00016940 +O -1.71081578 -0.51726373 0.00008900 +C -2.96328151 0.11294278 -0.00017957 +H 3.09597981 -0.74168676 -0.89068847 +H 3.09630665 -0.74156541 0.89043343 +H 3.72402393 0.66633092 -0.00035031 +H 0.68127235 -1.04265254 -0.88750718 +H 0.68139594 -1.04267326 0.88769072 +H -0.68148177 1.04292878 -0.88739206 +H -0.68150380 1.04280842 0.88781704 +H -3.09620762 0.74127058 -0.89083041 +H -3.72388316 -0.66672927 -0.00023577 +H -3.09651417 0.74145409 0.89029278 +""", +) + +entry( + index = 155, + label = "[Li]O[C]1OCCO1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u1 p0 c0 {4,S} {5,S} {6,S} +4 O u0 p2 c0 {1,S} {3,S} +5 O u0 p2 c0 {2,S} {3,S} +6 O u0 p2 c0 {3,S} {11,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 Li u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88962,0.00731162,0.000151084,-3.37194e-07,2.31731e-10,-50946,12.2682], Tmin=(10,'K'), Tmax=(468.222,'K')), + NASAPolynomial(coeffs=[1.91505,0.04386,-2.90491e-05,9.05049e-09,-1.07084e-12,-50976.8,17.9925], Tmin=(468.222,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-423.609,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 1, 'C-H': 4, 'C-O': 5, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[3, 7]]) broke during the scan.Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Bond ([[4, 5]]) broke during the scan.The rotor scan has a barrier of 863.52 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.89243301 -1.29930980 -0.38833720 +O 1.89406685 0.45069828 -0.02520738 +C 0.69549728 0.38801156 0.36537198 +O 0.13095581 -1.04268495 0.19568800 +C -1.24045446 -0.92278094 -0.11016867 +C -1.51319614 0.57637382 0.05759774 +O -0.27284477 1.17402600 -0.23999600 +H -1.84008856 -1.53352967 0.56866627 +H -1.42748461 -1.24602810 -1.13934647 +H -2.25971035 0.95746337 -0.63727419 +H -1.81496743 0.80807388 1.08461155 +""", +) + +entry( + index = 156, + label = "[Li]O[C][OC]OC", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 C u1 p0 c0 {1,S} {2,S} {3,S} +7 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.28146,0.0700865,-0.000190278,3.64019e-07,-2.63169e-10,-56878.3,12.5356], Tmin=(10,'K'), Tmax=(445.071,'K')), + NASAPolynomial(coeffs=[3.8262,0.0432879,-2.61418e-05,7.5912e-09,-8.51597e-13,-56709.9,12.7856], Tmin=(445.071,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-472.932,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (299.321,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 6, 'C-O': 5, 'Li-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformersCould not read energies +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[1, 4]]) broke during the scan.Bond ([[1, 2]]) broke during the scan.Significant difference observed between consecutive conformersCould not read energies +* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 7], invalidation reason: Bond ([[3, 4]]) broke during the scan.Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformersThe rotor scan has a barrier of 59.02 kJ/mol, which is higher than the maximal barrier for rotation (40.00 kJ/mol) +pivots: [4, 5], dihedral: [3, 4, 5, 8], rotor symmetry: 3, max scan energy: 4.72 kJ/mol +pivots: [6, 7], dihedral: [3, 6, 7, 11], rotor symmetry: 3, max scan energy: 5.96 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +Li 1.18715191 -2.02051121 -0.38411947 +O -0.43617201 -1.54874557 0.15690195 +C -0.07680598 -0.32505186 0.30187805 +O 1.28920412 -0.15528583 -0.17208134 +C 1.89187301 1.08719368 0.12341155 +O -0.82219505 0.68947694 -0.28043782 +C -2.19958765 0.60432772 0.01505613 +H 1.78917241 1.31258195 1.18852833 +H 2.94845506 1.01268546 -0.13492406 +H 1.42909119 1.88705549 -0.45646565 +H -2.37082769 0.65765335 1.09538395 +H -2.67700865 1.45497802 -0.46945828 +H -2.62537388 -0.32725472 -0.36363759 +""", +) + From ffbd565b2bbe0be744fc0747cd0c8682153d9755 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Sat, 23 Apr 2022 20:06:34 -0400 Subject: [PATCH 53/81] add LithiumPrimaryKinetics2 library --- .../LithiumPrimaryKinetics2/dictionary.txt | 426 +++++++++++++ .../LithiumPrimaryKinetics2/reactions.py | 568 ++++++++++++++++++ 2 files changed, 994 insertions(+) create mode 100644 input/kinetics/libraries/LithiumPrimaryKinetics2/dictionary.txt create mode 100644 input/kinetics/libraries/LithiumPrimaryKinetics2/reactions.py diff --git a/input/kinetics/libraries/LithiumPrimaryKinetics2/dictionary.txt b/input/kinetics/libraries/LithiumPrimaryKinetics2/dictionary.txt new file mode 100644 index 0000000000..2ee56d9ed1 --- /dev/null +++ b/input/kinetics/libraries/LithiumPrimaryKinetics2/dictionary.txt @@ -0,0 +1,426 @@ +O=C1OCCO1 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +[Li] +multiplicity 2 +1 Li u1 p0 c0 + +[Li]OC(=O)OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u1 p0 c0 {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +[Li]OC1OCC1 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +O=CCCO[Li] +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {11,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +[Li]O[C]1OCCO1 +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 C u1 p0 c0 {1,S} {2,S} {3,S} +7 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +O=[C]OCCO[Li] +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 C u1 p0 c0 {1,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +[Li]OC[=O]OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u1 p0 c0 {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +[Li]OC[=O]OCCO[C]1OCCO1 +multiplicity 2 +1 O u0 p2 c0 {8,S} {11,S} +2 O u0 p2 c0 {9,S} {11,S} +3 O u0 p2 c0 {10,S} {11,S} +4 O u0 p2 c0 {7,S} {12,S} +5 O u0 p2 c0 {12,S} {13,S} +6 O u0 p2 c0 {12,D} +7 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S} +8 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +9 C u0 p0 c0 {2,S} {10,S} {18,S} {19,S} +10 C u0 p0 c0 {3,S} {9,S} {20,S} {21,S} +11 C u1 p0 c0 {1,S} {2,S} {3,S} +12 C u0 p0 c0 {4,S} {5,S} {6,D} +13 Li u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +[Li]OC[=O]OCC[Li] +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {7,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {5,S} +8 Li u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +[Li]OC[=O]OCCC1[O[Li]]OCCO1 +1 O u0 p2 c0 {7,S} {10,S} +2 O u0 p2 c0 {7,S} {11,S} +3 O u0 p2 c0 {9,S} {12,S} +4 O u0 p2 c0 {7,S} {13,S} +5 O u0 p2 c0 {12,S} {14,S} +6 O u0 p2 c0 {12,D} +7 C u0 p0 c0 {1,S} {2,S} {4,S} {8,S} +8 C u0 p0 c0 {7,S} {9,S} {15,S} {16,S} +9 C u0 p0 c0 {3,S} {8,S} {17,S} {18,S} +10 C u0 p0 c0 {1,S} {11,S} {19,S} {20,S} +11 C u0 p0 c0 {2,S} {10,S} {21,S} {22,S} +12 C u0 p0 c0 {3,S} {5,S} {6,D} +13 Li u0 p0 c0 {4,S} +14 Li u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {11,S} + +COCCOC +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +[Li]OCCOC +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +[CH3] +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +O=C1OCC[F]O1 +1 F u0 p3 c0 {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {6,S} {7,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +7 C u0 p0 c0 {2,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} + +O=C1OC[CH]O1 +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u1 p0 c0 {2,S} {4,S} {9,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +[Li]F +1 F u0 p3 c0 {2,S} +2 Li u0 p0 c0 {1,S} + +C=C +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +[Li]C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +[Li]O[O] +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 Li u0 p0 c0 {1,S} + +CCC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +[Li]OO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C[CH]C +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +CC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +CC[C]C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C[C][C]C +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +[Li]OC[=O]O[Li] +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 Li u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} + +[Li]OC(=O)OCC[Li] +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {7,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {5,S} +8 Li u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +[Li]OC(=O)O[Li] +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 Li u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} + +O=CCOC[Li] +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {11,S} +6 Li u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +O=C +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +[Li]OC=C +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +N=CCNC[Li] +1 N u0 p1 c0 {3,S} {4,S} {11,S} +2 N u0 p1 c0 {5,D} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {12,S} +6 Li u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +N=C +1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +[Li]NC=C +1 N u0 p1 c0 {2,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/libraries/LithiumPrimaryKinetics2/reactions.py b/input/kinetics/libraries/LithiumPrimaryKinetics2/reactions.py new file mode 100644 index 0000000000..ea986a8a16 --- /dev/null +++ b/input/kinetics/libraries/LithiumPrimaryKinetics2/reactions.py @@ -0,0 +1,568 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "LithiumPrimaryKinetics2" +shortDesc = "" +longDesc = """ + +""" +autoGenerated=False +entry( + index = 0, + label = "O=C1OCCO1 + [Li] <=> [Li]OC(=O)OC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.40229e+07,'cm^3/(mol*s)'), n=2.08453, Ea=(2.45304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS1 in O=C1OCCO1 + [Li] <=> [Li]OC(=O)OC[CH2]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +O -1.86849600 -0.34389700 0.15565300 +C -0.66560700 -0.08480900 0.09252000 +O -0.21610600 1.13496900 -0.11650000 +C 1.46459400 1.02715100 -0.12713400 +C 1.62862000 -0.44407800 0.11303000 +O 0.26269000 -1.02218000 0.23159700 +H 1.74745400 1.69347200 0.67895300 +H 1.71712500 1.39749600 -1.11346200 +H 2.10022500 -0.97192200 -0.71484300 +H 2.13009200 -0.68039600 1.05062500 +Li -2.71413000 1.28166300 -0.09846000 + +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [11, 1, 2, 3], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 1, + label = "[Li]OC1OCC1 <=> O=CCCO[Li]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.68965e+12,'s^-1'), n=-0.134733, Ea=(38.4756,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS4 in [Li]OC1OCC1 <=> O=CCCO[Li]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 1.35838815 -1.27110517 0.54071631 +O 1.67102829 0.48059999 0.09191706 +C 0.53253477 0.50354935 -0.44155210 +O -0.27618361 -1.14631604 -0.14676157 +C -1.42183988 -0.35979104 0.09286520 +C -0.72925182 0.98792919 0.26705429 +H 0.46493624 0.50978056 -1.54135074 +H -2.00031135 -0.70056252 0.95879789 +H -2.09230067 -0.36866921 -0.77639318 +H -0.49314892 1.21143985 1.30844324 +H -1.19784055 1.85824947 -0.19613461 + +1D rotors: +* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molTwo consecutive points are inconsistent by more than 0.63 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 3], invalidation reason: Could not read energies +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 2, + label = "[Li]O[C]1OCCO1 <=> O=[C]OCCO[Li]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.97927e+12,'s^-1'), n=0.00494054, Ea=(1.80157,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS1 in [Li]O[C]1OCCO1 <=> O=[C]OCCO[Li]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 +Inner TS should be excluded generally given species definition + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 1.62331000 1.42209200 -0.35895100 +O 2.89905600 0.11501700 -0.27912400 +C 3.64174900 0.83576800 -0.97805800 +O 2.88295200 2.36045200 -1.23831600 +C 3.94284300 3.28982600 -1.24817300 +C 5.22098100 2.42696700 -1.27578700 +O 4.87283200 1.25444900 -0.53542400 +H 3.92069400 3.91330500 -0.34511000 +H 3.88495700 3.94158000 -2.12631800 +H 6.07107100 2.89096500 -0.77771300 +H 5.49252300 2.15314100 -2.30024000 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 3, + label = "O=C1OCCO1 + [Li]OC[=O]OC[CH2] <=> [Li]OC[=O]OCCO[C]1OCCO1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00568213,'cm^3/(mol*s)'), n=3.08997, Ea=(92.7056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS2 in O=C1OCCO1 + [Li]OC[=O]OC[CH2] <=> [Li]OC[=O]OCCO[C]1OCCO1: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -3.63351833 -1.31382103 0.43592475 +O -2.06785762 -1.34286772 -0.57182765 +C -1.98753921 -0.15298062 -0.16378325 +O -2.84503991 0.36624319 0.59777927 +O -0.93589991 0.55237902 -0.58501599 +C -0.73946959 1.84351583 -0.00008573 +C 0.60958074 2.32729932 -0.39787904 +H -0.83221851 1.77234770 1.08502548 +H -1.52532978 2.51925151 -0.35823104 +H 0.84923030 3.31998385 -0.03743482 +H 0.87492445 2.15893238 -1.43615476 +O 1.87417129 1.42114890 0.48037533 +C 1.87057467 0.17122096 0.38791887 +O 1.08774143 -0.60470211 1.19286258 +C 1.05032527 -1.91450869 0.64134784 +C 1.39905323 -1.68419754 -0.82330847 +O 2.12455514 -0.45566781 -0.79059535 +H 0.04862318 -2.31989850 0.76988028 +H 1.78365388 -2.54398850 1.15409727 +H 0.50143284 -1.55665094 -1.43015897 +H 2.03853228 -2.45935310 -1.24367327 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 12], invalidation reason: +* Invalidated! pivots: [7, 12], dihedral: [6, 7, 12, 13], invalidation reason: +* Invalidated! pivots: [12, 13], dihedral: [7, 12, 13, 14], invalidation reason: +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp +""", +) + +entry( + index = 4, + label = "[Li]OC[=O]OCC[Li] + O=C1OCCO1 <=> [Li]OC[=O]OCCC1[O[Li]]OCCO1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.21675,'cm^3/(mol*s)'), n=2.94197, Ea=(-82.2275,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS4 in [Li]OC[=O]OCC[Li] + O=C1OCCO1 <=> [Li]OC[=O]OCCC1[O[Li]]OCCO1: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.30953548 1.79952401 0.22720194 +C 0.31831632 -0.03344237 0.75523651 +C 1.04935101 -0.43855651 -0.48696629 +O 2.37916738 -1.03566540 -0.29168734 +C 3.36502546 -0.19712803 -0.02777272 +O 3.17618719 1.06403654 -0.02515089 +O 4.50168577 -0.68911275 0.21206014 +Li 4.97669163 1.06679526 0.40495978 +H -0.06538303 -0.91477231 1.27983980 +H 1.03614897 0.43066835 1.44988993 +H 0.51408162 -1.21855975 -1.03355899 +H 1.22090870 0.38355210 -1.19228071 +O -2.13528355 1.96768445 -0.35761822 +C -2.51275437 0.83282102 -0.17638695 +O -3.09421319 0.42125588 0.94037618 +C -3.34040294 -0.98488204 0.86825632 +C -2.74393844 -1.37900992 -0.48615814 +O -2.46674668 -0.11801887 -1.09939463 +H -4.41621116 -1.14630211 0.93374760 +H -2.83659292 -1.46240546 1.70583037 +H -3.43156366 -1.92791432 -1.12580103 +H -1.80327947 -1.91854114 -0.38464998 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [9, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 7], dihedral: [4, 5, 7, 8], invalidation reason: +* Invalidated! pivots: [13, 14], dihedral: [1, 13, 14, 15], invalidation reason: +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp +""", +) + +entry( + index = 5, + label = "COCCOC + [Li] <=> [Li]OCCOC + [CH3]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(62816.3,'cm^3/(mol*s)'), n=2.80799, Ea=(51.0438,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS8 in COCCOC + [Li] <=> [Li]OCCOC + [CH3]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 3.39566800 -2.31746100 -6.27790800 +C 6.61867600 1.61571200 -3.37584500 +O 6.51399400 1.21245700 -4.72654400 +C 5.55433000 0.18656100 -4.92836400 +C 5.53861300 -0.15531900 -6.41417600 +O 4.59984900 -1.17164200 -6.66983100 +C 4.61304200 -1.56339100 -8.51793500 +H 7.37522700 2.39972300 -3.32963700 +H 6.92765900 0.78165200 -2.72975800 +H 5.66584700 2.01521300 -3.00024800 +H 4.55644800 0.52370000 -4.61045200 +H 5.81471700 -0.70639700 -4.34072100 +H 6.54752300 -0.47222600 -6.71292000 +H 5.29389200 0.75333700 -6.98165600 +H 3.88299800 -2.34830900 -8.69194200 +H 5.64580400 -1.86472100 -8.62906800 +H 4.34337200 -0.59145000 -8.90826500 + +1D rotors: +pivots: [2, 3], dihedral: [8, 2, 3, 4], rotor symmetry: 3, max scan energy: 9.81 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 28.73 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Another conformer for TS8 exists which is 32.05 kJ/mol lower.Two consecutive points are inconsistent by more than 13.53 kJ/molAnother conformer for TS8 exists which is 32.05 kJ/mol lower. But unable to propose troubleshooting methods. +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 1], invalidation reason: Two consecutive points are inconsistent by more than 6.99 kJ/molTwo consecutive points are inconsistent by more than 6.99 kJ/molTwo consecutive points are inconsistent by more than 6.85 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 6, + label = "O=C1OCC[F]O1 + [Li] <=> O=C1OC[CH]O1 + [Li]F", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.84579e+07,'cm^3/(mol*s)'), n=2.04554, Ea=(28.3364,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS11 in O=C1OCC[F]O1 + [Li] <=> O=C1OC[CH]O1 + [Li]F: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 4.99788200 2.30029500 -3.19126400 +O 1.00523400 0.02309900 -0.19212300 +C 2.18685700 -0.00035300 -0.20136700 +O 2.98779700 1.14311300 -0.13064700 +C 4.28213000 0.80032800 -0.33187300 +F 4.59976900 1.06189800 -1.96174400 +C 4.36221500 -0.69259500 -0.17464400 +O 2.98233100 -1.08533200 -0.27198600 +H 4.99666200 1.47353000 0.11810500 +H 4.74542500 -0.98616100 0.81014800 +H 4.93276500 -1.18153400 -0.96134800 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 7, + label = "C=C + [Li] <=> [Li]C[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.10799e+08,'cm^3/(mol*s)'), n=1.74038, Ea=(37.7145,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS12 in C=C + [Li] <=> [Li]C[CH2]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 1.32478100 0.48677200 -2.28010300 +C 0.66699000 0.47764200 0.12534900 +C 1.96387400 0.14162800 -0.10323100 +H -0.11605000 -0.27260900 0.16841800 +H 0.36914100 1.50519600 0.30784300 +H 2.27746800 -0.89206400 -0.20216200 +H 2.76028000 0.87702100 -0.06342100 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 8, + label = "[Li]O[O] + CCC <=> [Li]OO + C[CH]C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0384704,'cm^3/(mol*s)'), n=4.42153, Ea=(115.231,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS15 in [Li]O[O] + CCC <=> [Li]OO + C[CH]C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +C 1.29438600 -0.33537800 -1.97600200 +C 1.75748700 0.23403900 -0.66092100 +C 2.84901900 1.26927300 -0.66872500 +Li 2.66254100 -1.85079600 2.38073800 +O 3.84169700 -0.89107400 1.57159400 +O 3.00854700 -1.61382700 0.61943900 +H 0.57377700 -1.14704100 -1.84189200 +H 2.13647200 -0.71981400 -2.56007100 +H 0.80373700 0.43565300 -2.59044600 +H 0.95317100 0.43744800 0.05121300 +H 3.61705500 1.02818700 -1.40913000 +H 3.33808300 1.32958900 0.30870200 +H 2.45180800 2.26685300 -0.91066300 +H 2.44281100 -0.84365700 0.03578400 + +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 8.38 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 11], invalidation reason: Two consecutive points are inconsistent by more than 3.16 kJ/molTwo consecutive points are inconsistent by more than 3.16 kJ/molTwo consecutive points are inconsistent by more than 2.96 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 14], rotor symmetry: 1, max scan energy: 61.92 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 9, + label = "[Li]O[O] + CC <=> [Li]OO + C[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.023197,'cm^3/(mol*s)'), n=4.65665, Ea=(125.28,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS16 in [Li]O[O] + CC <=> [Li]OO + C[CH2]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +C 0.99318200 0.20242700 -0.27533100 +C 2.32695800 -0.47972100 -0.34347000 +H 1.09734000 1.27040500 -0.07313200 +H 0.38387000 -0.22688000 0.53106200 +H 0.42892000 0.08585000 -1.21169700 +H 3.18822000 0.10030700 -0.66934000 +H 2.33428800 -1.50957600 -0.69982700 +Li 2.19709300 -2.44518500 2.89074700 +H 2.60028200 -0.66101000 1.11062900 +O 2.66687000 -0.83985100 2.19435300 +O 1.30040900 -0.98630900 2.68091200 + +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [3, 1, 2, 6], invalidation reason: Two consecutive points are inconsistent by more than 0.66 kJ/molTwo consecutive points are inconsistent by more than 0.66 kJ/molTwo consecutive points are inconsistent by more than 0.72 kJ/mol +pivots: [10, 11], dihedral: [9, 10, 11, 8], rotor symmetry: 1, max scan energy: 57.34 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 10, + label = "[Li]O[O] + CC[C]C <=> [Li]OO + C[C][C]C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.19477,'cm^3/(mol*s)'), n=4.27128, Ea=(104.632,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS17 in [Li]O[O] + CC[C]C <=> [Li]OO + C[C][C]C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +C 0.70435200 0.54979300 0.17869400 +C -0.18765500 0.44588600 1.39373500 +C 0.08261800 0.14222700 -1.13650300 +C 1.58673700 1.77428200 0.10617300 +Li 2.53160600 -2.57003700 -0.85372900 +O 3.29427700 -1.02528100 -0.88715500 +O 2.55071000 -1.21828100 0.34745700 +H -0.97444100 1.21692800 1.36787000 +H 0.37536800 0.59260100 2.31982100 +H -0.69131200 -0.52420200 1.44871300 +H -0.59968500 0.92138300 -1.51072000 +H -0.50392300 -0.77811100 -1.04172900 +H 0.85353000 -0.00507700 -1.90016700 +H 0.99913900 2.66241400 -0.17612600 +H 2.37423900 1.64215500 -0.64096000 +H 2.06246900 1.98415000 1.06766900 +H 1.71396200 -0.44975100 0.34200100 + +1D rotors: +* Invalidated! pivots: [1, 4], dihedral: [2, 1, 4, 14], invalidation reason: Two consecutive points are inconsistent by more than 2.48 kJ/molTwo consecutive points are inconsistent by more than 2.70 kJ/molTwo consecutive points are inconsistent by more than 2.71 kJ/mol +pivots: [1, 2], dihedral: [3, 1, 2, 8], rotor symmetry: 3, max scan energy: 9.75 kJ/mol +* Invalidated! pivots: [1, 3], dihedral: [2, 1, 3, 11], invalidation reason: Two consecutive points are inconsistent by more than 2.67 kJ/molTwo consecutive points are inconsistent by more than 2.67 kJ/molTwo consecutive points are inconsistent by more than 2.56 kJ/mol +pivots: [6, 7], dihedral: [5, 6, 7, 17], rotor symmetry: 1, max scan energy: 60.27 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 11, + label = "[Li]O[C]1OCCO1 + [Li] <=> C=C + [Li]OC[=O]O[Li]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(265439,'cm^3/(mol*s)'), n=1.96819, Ea=(-156.013,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS19 in [Li]O[C]1OCCO1 + [Li] <=> C=C + [Li]OC[=O]O[Li]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 1.51692600 -0.77509800 -1.00371800 +O 0.76677400 0.77259700 -1.40250000 +C 0.53155100 0.81880400 0.01417700 +O 0.35145800 -0.48195800 0.47623000 +C -1.19121800 -0.89803400 0.13020600 +C -1.86759100 0.40462900 -0.02458800 +O -0.66955300 1.48446000 0.24256500 +H -1.46527100 -1.47444900 1.00775100 +H -1.17914700 -1.50665500 -0.77180700 +H -2.26622100 0.58700000 -1.02059400 +H -2.57717700 0.66702600 0.75328200 +Li -0.08847500 2.31683800 -1.37112200 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + +entry( + index = 12, + label = "[Li]OC(=O)OCC[Li] <=> C=C + [Li]OC(=O)O[Li]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.75697e+10,'s^-1'), n=0.20961, Ea=(-32.9662,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS1 in [Li]OC(=O)OCC[Li] <=> C=C + [Li]OC(=O)O[Li]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 1.06230124 -1.65119988 0.42900952 +O -0.66943666 -1.01982134 0.24216512 +C -0.88581267 0.27123820 0.00333972 +O 0.05807198 1.12738024 0.08907254 +C 1.62299529 0.42837843 0.44805994 +C 2.22761228 -0.31669463 -0.58486461 +H 1.62876001 -1.01079311 -1.18182278 +H 2.90694946 0.22549238 -1.22813802 +O -2.06212508 0.60232804 -0.30392807 +H 1.23131244 -0.02538625 1.36589732 +H 2.15379246 1.33323252 0.72214928 +Li -2.49325448 -1.14082524 -0.15038278 + +1D rotors: +* Invalidated! pivots: [3, 9], dihedral: [2, 3, 9, 12], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp +""", +) + +entry( + index = 13, + label = "O=CCOC[Li] <=> O=C + [Li]OC=C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.61629e+10,'s^-1'), n=0.571031, Ea=(48.5744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS2 in O=CCOC[Li] <=> O=C + [Li]OC=C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.31150374 -1.60954040 0.08890101 +O -1.48980591 -0.87857144 -0.16898077 +C -1.46341731 0.33361174 0.07940874 +C -0.28462931 1.12289957 -0.19448382 +O 0.87809163 0.05212613 0.50348793 +C 2.02935733 -0.21914935 -0.14349416 +H 1.94265031 -0.38014290 -1.22731025 +H 2.89174399 0.39619492 0.11491236 +H -2.30683816 0.77732611 0.63035835 +H 0.06121426 1.08058543 -1.22022216 +H -0.25873063 2.12146356 0.23345536 + +1D rotors: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp +""", +) + +entry( + index = 14, + label = "N=CCNC[Li] <=> N=C + [Li]NC=C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.58931e+10,'s^-1'), n=0.578655, Ea=(18.0231,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS3 in N=CCNC[Li] <=> N=C + [Li]NC=C: +Methods that successfully generated a TS guess: +user guess 0,user guess 0, +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.00295321 -1.60326478 -0.91859519 +N -1.43967564 -0.90053549 0.04198447 +C -1.27099328 0.38469499 0.27055965 +C -0.37301086 1.16080142 -0.47835123 +N 1.33182607 0.64500009 0.18283942 +C 1.63148017 -0.67094420 0.13895213 +H 2.31031321 -0.96076775 -0.66836347 +H 1.68192718 -1.25791089 1.05317014 +H -2.03059969 -1.32719355 0.74315271 +H -1.71096191 0.83990551 1.16141510 +H -0.37278303 2.23145419 -0.31544130 +H -0.19751016 0.89217270 -1.51530058 +H 1.14454041 0.94268226 1.13275931 + +1D rotors: +* Invalidated! pivots: [1, 5], dihedral: [6, 1, 5, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [4, 2, 3, 5], invalidation reason: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 1], invalidation reason: +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp +""", +) + From 5323bcddda3fa4d3285cccaa03722547f4af3b4b Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Fri, 7 Oct 2022 16:30:23 -0700 Subject: [PATCH 54/81] add indices of refraction and dielectric constants for some solvents --- input/solvation/libraries/solvent.py | 198 +++++++++++++++++++-------- 1 file changed, 141 insertions(+), 57 deletions(-) diff --git a/input/solvation/libraries/solvent.py b/input/solvation/libraries/solvent.py index 1064e40353..cb7a51534a 100644 --- a/input/solvation/libraries/solvent.py +++ b/input/solvation/libraries/solvent.py @@ -66,6 +66,8 @@ beta = 0.38, # Dielectric constant eps = 80.4, + #index of refraction + n = 1.333, # Name of the solvent used in the external fluid property calculation package, CoolProp. name_in_coolprop = "water", ), @@ -111,6 +113,7 @@ alpha = 0.328, beta = 0.45, eps = 10.3, + n = 1.4205, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -155,6 +158,7 @@ alpha = 0, beta = 0.14, eps = 2.3, + n = 1.5011, name_in_coolprop = "benzene", ), dataCount = DataCountSolvent( @@ -197,6 +201,7 @@ alpha = 0, beta = 0, eps = 2.0, + n = 1.42662, name_in_coolprop = "CycloHexane", ), dataCount = DataCountSolvent( @@ -239,6 +244,7 @@ alpha = 0, beta = 0.45, eps = 3.1, + n = 1.3992, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -281,6 +287,7 @@ alpha = 0, beta = 0, eps = 2.0, + n = 1.3944, name_in_coolprop = "Octane", ), dataCount = DataCountSolvent( @@ -323,6 +330,7 @@ alpha = 0.37, beta = 0.48, eps = 17.8, + n = 1.3993, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -365,6 +373,7 @@ alpha = 0, beta = 0.05, eps = 2.23, + n = 1.4601, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -408,6 +417,7 @@ alpha = 0.15, beta = 0.02, eps = 4.8, + n = 1.4476, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -450,6 +460,7 @@ alpha = 0, beta = 0, eps = 2.0, + n = 1.4102, name_in_coolprop = "decane", ), dataCount = DataCountSolvent( @@ -492,6 +503,7 @@ alpha = 0.1, beta = 0.105, eps = 10.7, + n = 1.4167, name_in_coolprop = None, ), dataCount = None, @@ -528,6 +540,7 @@ alpha = 0, beta = 0.73, eps = 36.7, + n = 1.4305, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -570,6 +583,7 @@ alpha = 0, beta = 0.88, eps = 46.7, + n = 1.4783, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -612,6 +626,7 @@ alpha = 0, beta = 0, eps = 2.0, + n = 1.4216, name_in_coolprop = "Dodecane", ), dataCount = DataCountSolvent( @@ -654,6 +669,7 @@ alpha = 0.37, beta = 0.48, eps = 24.3, + n = 1.3611, name_in_coolprop = "ethanol", ), dataCount = DataCountSolvent( @@ -696,6 +712,7 @@ alpha = 0, beta = 0, eps = 1.9, + n = 1.3855, name_in_coolprop = "Heptane", ), dataCount = DataCountSolvent( @@ -738,6 +755,7 @@ alpha = 0, beta = 0, eps = 2.08, + n = 1.4329, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -780,6 +798,7 @@ alpha = 0, beta = 0, eps = 2.0, + n = 1.3727, name_in_coolprop = "Hexane", ), dataCount = DataCountSolvent( @@ -822,6 +841,7 @@ alpha = 0, beta = 0, eps = 1.94, + n = 1.39157, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -865,6 +885,7 @@ alpha = 0, beta = 0, eps = 2.0, + n = 1.4058, name_in_coolprop = "nonane", ), dataCount = DataCountSolvent( @@ -907,6 +928,7 @@ alpha = 0, beta = 0, eps = 1.8, + n = 1.3575, name_in_coolprop = "Pentane", ), dataCount = DataCountSolvent( @@ -949,6 +971,7 @@ alpha = 0, beta = 0.14, eps = 2.2, + n = 1.4967, name_in_coolprop = "toluene", ), dataCount = DataCountSolvent( @@ -992,6 +1015,7 @@ alpha = 0, beta = 0, eps = 2.0, + n = 1.4398, name_in_coolprop = "Undecane", ), dataCount = DataCountSolvent( @@ -1035,6 +1059,7 @@ alpha = 0.04, beta = 0.33, eps = 37.5, + n = 1.33934, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1077,6 +1102,7 @@ alpha = 0, beta = 0.45, eps = 6.0, + n = 1.3723, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1119,6 +1145,7 @@ alpha = None, beta = None, eps = 33.0, + n = 1.3292, name_in_coolprop = "Methanol", ), dataCount = DataCountSolvent( @@ -1276,7 +1303,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 9.47, + n = 1.4957, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1319,7 +1347,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 13.135, + n = 1.3962, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1362,7 +1391,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 6.2, + n = 1.3720, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1405,7 +1435,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 16.0, + n = 1.5372, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1448,7 +1479,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 6.89, + n = 1.5863, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1491,7 +1523,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 4.2, + n = 1.51791, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1534,7 +1567,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 25.5, + n = 1.5289, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1577,7 +1611,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 1.66, + n = 1.5396, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1620,7 +1655,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 5.1, + n = 1.5597, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1663,7 +1699,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 8.0, + n = 1.4242, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1706,7 +1743,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 4.5, + n = 1.5948, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1749,7 +1787,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 16.5, + n = 1.3788, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1792,7 +1831,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 4.7, + n = 1.3941, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1835,7 +1875,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 2.34, + n = 1.4898, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1878,7 +1919,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 2.641, + n = 1.6319, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1921,7 +1963,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 5.641, + n = 1.5241, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -1964,7 +2007,8 @@ E = None, alpha = None, beta = None, - eps = None, + eps = 5.4, + n = 1.425, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2005,7 +2049,8 @@ E = None, alpha = None, beta = None, - eps = None, + eps = 14.5, + n = 1.4507, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2046,7 +2091,8 @@ E = None, alpha = None, beta = None, - eps = None, + eps = 2.14, + n = 1.4695, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2087,7 +2133,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 6.5, + n = 1.4372, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2131,6 +2178,7 @@ alpha = None, beta = None, eps = None, + n = 1.5128, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2171,7 +2219,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 9.25, + n = 1.4422, name_in_coolprop = "Dichloroethane", ), dataCount = DataCountSolvent( @@ -2214,7 +2263,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 4.197, + n = 1.3526, name_in_coolprop = "DiethylEther", ), dataCount = DataCountSolvent( @@ -2257,7 +2307,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 3.75, + n = 1.3679, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2300,7 +2351,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 35.0, + n = 1.4230, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2343,7 +2395,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 4.05, + n = 1.5076, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2386,7 +2439,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 2.35, + n = 1.4959, name_in_coolprop = "EthylBenzene", ), dataCount = DataCountSolvent( @@ -2429,7 +2483,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 5.0, + n = 1.53, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2472,7 +2527,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 9.0, + n = 1.4249, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2515,7 +2571,8 @@ E = None, alpha = None, beta = None, - eps = None, + eps = 3.4, + n = 1.491, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2556,7 +2613,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 10.0, + n = 1.4162, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2599,7 +2657,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 4.35, + n = 1.6200, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2642,7 +2701,8 @@ E = 10, alpha = None, beta = None, - eps = None, + eps = 17.93, + n = 1.3955, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2685,7 +2745,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 16.0, + n = 1.37723, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2728,7 +2789,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 2.33, + n = 1.4915, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2771,7 +2833,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 9.2, + n = 1.5398, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2814,7 +2877,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 15.25, + n = 1.4024, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2857,7 +2921,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 8.72, + n = 1.4244, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2900,7 +2965,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 182.4, + n = 1.4319, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2943,7 +3009,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 32.0, + n = 1.5562, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -2986,7 +3053,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 28.06, + n = 1.3917, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -3029,7 +3097,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 33.3, + n = 1.3817, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -3072,7 +3141,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 7.3, + n = 1.4338, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -3115,7 +3185,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 9.2, + n = 1.577, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -3158,7 +3229,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 2.01, + n = 1.4315, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -3201,7 +3273,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 12.5, + n = 1.4103, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -3244,7 +3317,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 2.0, + n = 1.3845, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -3287,7 +3361,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 16.0, + n = 1.3862, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -3330,7 +3405,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 10.02, + n = 1.50920, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -3373,7 +3449,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 16.6, + n = 1.3978, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -3416,7 +3493,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 2.29, + n = 1.49235, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -3459,7 +3537,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 2.325, + n = 1.5053, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -3480,7 +3559,7 @@ entry( index = 82, - label = "oxolane", + label = "c", molecule = "C1CCOC1", solvent = SolventData( s_g = 1.33018, @@ -3502,7 +3581,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 6.5, + n = 1.4050, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -8488,7 +8568,8 @@ E = None, alpha = None, beta = None, - eps = None, + eps = 3.17, + n = 1.369, name_in_coolprop = "DimethylCarbonate", ), dataCount = DataCountSolvent( @@ -8529,7 +8610,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 3.10, + n = 1.384, name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -8572,7 +8654,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 33.6, #est based on EC+EMC mixture + n = 1.420, #est based on EC name_in_coolprop = None, ), dataCount = DataCountSolvent( @@ -8614,7 +8697,8 @@ E = 0, alpha = None, beta = None, - eps = None, + eps = 95.3, + n = 1.420, name_in_coolprop = None, ), dataCount = DataCountSolvent( From a1b172b8f87809f5060a20e6a11d5408afebe8e7 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Wed, 10 May 2023 12:42:53 -0700 Subject: [PATCH 55/81] add Lithium families --- .../Li_Addition_MultipleBond/groups.py | 137 +++ .../Li_Addition_MultipleBond/rules.py | 113 +++ .../training/dictionary.txt | 78 ++ .../training/reactions.py | 159 ++++ .../families/Li_NO_Ring_Opening/groups.py | 125 +++ .../families/Li_NO_Ring_Opening/rules.py | 98 +++ .../training/dictionary.txt | 160 ++++ .../Li_NO_Ring_Opening/training/reactions.py | 248 ++++++ .../families/Li_NO_Substitution/groups.py | 447 ++++++++++ .../families/Li_NO_Substitution/rules.py | 428 +++++++++ .../training/dictionary.txt | 335 +++++++ .../Li_NO_Substitution/training/reactions.py | 814 ++++++++++++++++++ 12 files changed, 3142 insertions(+) create mode 100644 input/kinetics/families/Li_Addition_MultipleBond/groups.py create mode 100644 input/kinetics/families/Li_Addition_MultipleBond/rules.py create mode 100644 input/kinetics/families/Li_Addition_MultipleBond/training/dictionary.txt create mode 100644 input/kinetics/families/Li_Addition_MultipleBond/training/reactions.py create mode 100644 input/kinetics/families/Li_NO_Ring_Opening/groups.py create mode 100644 input/kinetics/families/Li_NO_Ring_Opening/rules.py create mode 100644 input/kinetics/families/Li_NO_Ring_Opening/training/dictionary.txt create mode 100644 input/kinetics/families/Li_NO_Ring_Opening/training/reactions.py create mode 100644 input/kinetics/families/Li_NO_Substitution/groups.py create mode 100644 input/kinetics/families/Li_NO_Substitution/rules.py create mode 100644 input/kinetics/families/Li_NO_Substitution/training/dictionary.txt create mode 100644 input/kinetics/families/Li_NO_Substitution/training/reactions.py diff --git a/input/kinetics/families/Li_Addition_MultipleBond/groups.py b/input/kinetics/families/Li_Addition_MultipleBond/groups.py new file mode 100644 index 0000000000..582bd5c008 --- /dev/null +++ b/input/kinetics/families/Li_Addition_MultipleBond/groups.py @@ -0,0 +1,137 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Li_Addition_MultipleBond/groups" +shortDesc = "" +longDesc = """ + +""" + +template(reactants=["Root"], products=["RJ_R_Y"], ownReverse=False) + +reverse = "Li_Beta_Scission" +reversible = True + +reactantNum = 2 + +productNum = 1 + +autoGenerated = True + +recipe(actions=[ + ['GAIN_RADICAL', '*2', 1], + ['FORM_BOND', '*1', 1, '*3'], + ['CHANGE_BOND', '*1', -1, '*2'], + ['LOSE_RADICAL', '*3', 1], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *1 R!H u0 {2,[B,D,T]} +2 *2 R!H u0 {1,[B,D,T]} +3 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_1R!H->C", + group = +""" +1 *1 C u0 r0 {2,D} +2 *2 C u0 {1,D} +3 *3 Li u1 p0 c0 r0 +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_N-1R!H->C", + group = +""" +1 *1 [S,F,I,O,Si,Br,Li,P,Cl,N] u0 {2,[B,D,T]} +2 *2 C u0 {1,[B,D,T]} +3 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_N-1R!H->C_1BrClFILiNOPSSi->O", + group = +""" +1 *1 O u0 {2,D} +2 *2 C u0 {1,D} +3 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_N-1R!H->C_1BrClFILiNOPSSi->O_2R!H-inRing", + group = +""" +1 *1 O u0 r0 {2,D} +2 *2 C u0 r1 {1,D} +3 *3 Li u1 p0 c0 r0 +""", + kinetics = None, +) + +entry( + index = 5, + label = "Root_N-1R!H->C_1BrClFILiNOPSSi->O_N-2R!H-inRing", + group = +""" +1 *1 O u0 r0 {2,D} +2 *2 C u0 r0 {1,D} +3 *3 Li u1 p0 c0 r0 +""", + kinetics = None, +) + +entry( + index = 6, + label = "Root_N-1R!H->C_N-1BrClFILiNOPSSi->O", + group = +""" +1 *1 N u0 {2,[B,D,T]} +2 *2 C u0 {1,[B,D,T]} +3 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: Root_1R!H->C + L2: Root_N-1R!H->C + L3: Root_N-1R!H->C_1BrClFILiNOPSSi->O + L4: Root_N-1R!H->C_1BrClFILiNOPSSi->O_2R!H-inRing + L4: Root_N-1R!H->C_1BrClFILiNOPSSi->O_N-2R!H-inRing + L3: Root_N-1R!H->C_N-1BrClFILiNOPSSi->O +""" +) + +forbidden( + label = "O2d", + group = +""" +1 *1 O u0 {2,D} +2 *2 O u0 {1,D} +""", + shortDesc = """""", + longDesc = +""" + +""", +) + diff --git a/input/kinetics/families/Li_Addition_MultipleBond/rules.py b/input/kinetics/families/Li_Addition_MultipleBond/rules.py new file mode 100644 index 0000000000..949806fcc8 --- /dev/null +++ b/input/kinetics/families/Li_Addition_MultipleBond/rules.py @@ -0,0 +1,113 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Li_Addition_MultipleBond/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(3.38862e+22,'m^3/(mol*s)'), n=-3.83488, w0=(331025,'J/mol'), E0=(69762.9,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2739971381142295, var=18.397651058247572, Tref=1000.0, N=4, data_mean=0.0, correlation='Root',), solute=SoluteData(S=-2.526374294614294,B=0.8015972337092023,E=0.7939796321505602,L=-7.347532148984288,A=3.5839299275543293,comment=''), comment="""BM rule fitted to 4 training reactions at node Root + Total Standard Deviation in ln(k): 9.287241561557916"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root +Total Standard Deviation in ln(k): 9.287241561557916""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root +Total Standard Deviation in ln(k): 9.287241561557916 +""", +) + +entry( + index = 2, + label = "Root_1R!H->C", + kinetics = Arrhenius(A=(105.399,'m^3/(mol*s)'), n=1.74038, Ea=(37.7145,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 3, + label = "Root_N-1R!H->C", + kinetics = ArrheniusBM(A=(2.88896e+17,'m^3/(mol*s)'), n=-2.28234, w0=(362933,'J/mol'), E0=(48674.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3169889639215061, var=6.766509193272011, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H->C',), solute=SoluteData(S=-2.526374294614294,B=0.8015972337092023,E=0.7939796321505602,L=-7.347532148984288,A=3.5839299275543293,comment=''), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H->C + Total Standard Deviation in ln(k): 6.011274743737681"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H->C +Total Standard Deviation in ln(k): 6.011274743737681""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-1R!H->C +Total Standard Deviation in ln(k): 6.011274743737681 +""", +) + +entry( + index = 4, + label = "Root_N-1R!H->C_1BrClFILiNOPSSi->O", + kinetics = ArrheniusBM(A=(7.22249e+18,'m^3/(mol*s)'), n=-2.68647, w0=(391300,'J/mol'), E0=(48434.3,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.180092557367769, var=46.07331062123734, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFILiNOPSSi->O',), solute=SoluteData(S=-2.8589187219655385,B=2.5382122694909937,E=-5.179331723749835,L=-7.842845726943329,A=3.3935425114208373,comment=''), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFILiNOPSSi->O + Total Standard Deviation in ln(k): 19.085224653395613"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFILiNOPSSi->O +Total Standard Deviation in ln(k): 19.085224653395613""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFILiNOPSSi->O +Total Standard Deviation in ln(k): 19.085224653395613 +""", +) + +entry( + index = 5, + label = "Root_N-1R!H->C_N-1BrClFILiNOPSSi->O", + kinetics = Arrhenius(A=(12900,'m^3/(mol*s)'), n=1.54986, Ea=(-0.322199,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFILiNOPSSi->O',), solute=SoluteData(S=-1.8612854399118046,B=-2.67163283785438,E=12.74060234395135,L=-6.356904993066203,A=3.9647047598213128,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFILiNOPSSi->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFILiNOPSSi->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFILiNOPSSi->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 6, + label = "Root_N-1R!H->C_1BrClFILiNOPSSi->O_2R!H-inRing", + kinetics = Arrhenius(A=(286.34,'m^3/(mol*s)'), n=1.60471, Ea=(-29.5903,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFILiNOPSSi->O_2R!H-inRing',), solute=SoluteData(S=-4.381373385806166,B=2.8115182826673752,E=-5.285110205702292,L=-10.646126189503287,A=3.0115609547759967,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFILiNOPSSi->O_2R!H-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFILiNOPSSi->O_2R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFILiNOPSSi->O_2R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 7, + label = "Root_N-1R!H->C_1BrClFILiNOPSSi->O_N-2R!H-inRing", + kinetics = Arrhenius(A=(792975,'m^3/(mol*s)'), n=1.43477, Ea=(-1.88935,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFILiNOPSSi->O_N-2R!H-inRing',), solute=SoluteData(S=-1.3364640581249116,B=2.2649062563146116,E=-5.073553241797377,L=-5.039565264383372,A=3.7755240680656774,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFILiNOPSSi->O_N-2R!H-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFILiNOPSSi->O_N-2R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFILiNOPSSi->O_N-2R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/Li_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/Li_Addition_MultipleBond/training/dictionary.txt new file mode 100644 index 0000000000..a32cf4fe8c --- /dev/null +++ b/input/kinetics/families/Li_Addition_MultipleBond/training/dictionary.txt @@ -0,0 +1,78 @@ +CH3LiN +multiplicity 2 +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 *3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CH3N +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +Li +multiplicity 2 +1 *3 Li u1 p0 c0 + +CH2LiO +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 *3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH2O +1 *1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C3H4LiO3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 *1 O u0 p2 c0 {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +7 *3 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C3H4O3 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 *1 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +C2H4 +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C2H4Li +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 *3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + diff --git a/input/kinetics/families/Li_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/Li_Addition_MultipleBond/training/reactions.py new file mode 100644 index 0000000000..6254c5e616 --- /dev/null +++ b/input/kinetics/families/Li_Addition_MultipleBond/training/reactions.py @@ -0,0 +1,159 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Li_Addition_MultipleBond/training" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 1, + label = "CH3LiN <=> CH3N + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.3493e+15,'s^-1'), n=-0.259789, Ea=(57.8699,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.65419313965326,B=1.2542197583042969,E=-0.21990942778263972,L=-9.14111680402368,A=3.645314481406821,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]N[CH2] <=> [Li] + N=C +TS method summary for TS5 in [Li]N[CH2] <=> [Li] + N=C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 6.05139304 -0.13209844 0.04731853 +N -0.59090151 0.44974234 -0.13918199 +C -1.50102245 -0.40751439 0.06649375 +H -0.84130096 1.35681132 0.26234830 +H -2.43737623 -0.21216607 0.60231309 +H -1.36253440 -1.42264825 -0.30947313 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 9225.750515830967 J/mol +""", +) + +entry( + index = 2, + label = "CH2LiO <=> CH2O + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.12946e+16,'s^-1'), n=-0.125312, Ea=(91.4067,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.4735938637413528,B=2.67486764340657,E=-5.09678040094995,L=-4.876934525239067,A=3.9944267641274602,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O[CH2] <=> [Li] + C=O +TS method summary for TS2 in [Li]O[CH2] <=> [Li] + C=O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 5.94953985 -0.41297703 -0.17000001 +O -1.44709358 -0.51595384 -0.58748736 +C -0.51807902 -0.11636709 0.05072105 +H -0.34294039 0.96399341 0.21662004 +H 0.21655881 -0.80519630 0.51008017 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 9134.820807836515 J/mol +""", +) + +entry( + index = 3, + label = "C3H4LiO3 <=> C3H4O3 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.54076e+14,'s^-1'), n=-0.182294, Ea=(23.9219,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.018725993417632,B=4.93569039446143,E=-4.315782362402726,L=-1.68464261284562,A=3.5698295734222367,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O[C]1OCCO1 <=> [Li] + O=C1OCCO1 +TS method summary for TS2 in [Li]O[C]1OCCO1 <=> [Li] + O=C1OCCO1: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.19853800 -1.72038300 -0.07266600 +O 1.76667000 0.85234100 0.00624500 +C 0.64157500 0.45596800 0.00446400 +O 0.35500500 -0.88546600 -0.06754100 +C -1.07057700 -1.09977700 0.11070100 +C -1.63216600 0.30832100 -0.11252500 +O -0.48175500 1.17430200 0.07309300 +H -1.23031400 -1.47803000 1.12084400 +H -1.39532400 -1.83156700 -0.62695100 +H -2.00519600 0.46029600 -1.12605700 +H -2.38753000 0.59754200 0.61515000 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 10990.041834280188 J/mol +""", +) + +entry( + index = 4, + label = "C2H4 + Li <=> C2H4Li", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.10799e+08,'cm^3/(mol*s)'), n=1.74038, Ea=(37.7145,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: C=C + [Li] <=> [Li]C[CH2] +TS method summary for TS12 in C=C + [Li] <=> [Li]C[CH2]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 1.32478100 0.48677200 -2.28010300 +C 0.66699000 0.47764200 0.12534900 +C 1.96387400 0.14162800 -0.10323100 +H -0.11605000 -0.27260900 0.16841800 +H 0.36914100 1.50519600 0.30784300 +H 2.27746800 -0.89206400 -0.20216200 +H 2.76028000 0.87702100 -0.06342100 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + diff --git a/input/kinetics/families/Li_NO_Ring_Opening/groups.py b/input/kinetics/families/Li_NO_Ring_Opening/groups.py new file mode 100644 index 0000000000..c264762415 --- /dev/null +++ b/input/kinetics/families/Li_NO_Ring_Opening/groups.py @@ -0,0 +1,125 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Li_NO_Ring_Opening/groups" +shortDesc = "" +longDesc = """ +If a birad, the reacting site *3 must be a triplet instead of singlet for this reaction family. +""" + +template(reactants=["Root"], products=["YJ"], ownReverse=False) + +reverse = "Li_NO_Ring_Opening_reverse" +reversible = True + +reverseMap = {'*2': '*3', '*3': '*2'} + +reactantNum = 2 + +productNum = 1 + +autoGenerated = True + +recipe(actions=[ + ['LOSE_RADICAL', '*3', 1], + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*1', 1, '*3'], + ['GAIN_RADICAL', '*2', 1], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *1 [O,N] u0 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 R u0 {1,S} +4 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_1NO->O", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} +3 C u0 {1,S} +4 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_1NO->O_Ext-2R-R", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} {5,[S,D,T,B,Q]} +3 C u0 {1,S} +4 *3 Li u1 p0 c0 +5 C ux {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R", + group = +""" +1 *1 O u0 r1 {2,S} {3,S} +2 *2 C u[0,1] r1 {1,S} {5,[S,D,T,B,Q]} +3 C u0 r1 {1,S} +4 *3 Li u1 p0 c0 +5 C ux r1 {2,[S,D,T,B,Q]} {6,S} +6 R!H u0 r1 {5,S} {7,[S,D,T,B,Q]} +7 R!H ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-3R-R", + group = +""" +1 *1 O u0 r1 {2,S} {3,S} +2 *2 C u0 r1 {1,S} {5,S} +3 C u0 r1 {1,S} {7,[S,D,T,B,Q]} +4 *3 Li u1 p0 c0 r0 +5 C u0 r1 {2,S} {6,S} +6 R!H u0 r1 {5,S} +7 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Root_N-1NO->O", + group = +""" +1 *1 N u0 r1 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 R u0 {1,S} +4 *3 Li u1 p0 c0 r0 +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: Root_1NO->O + L3: Root_1NO->O_Ext-2R-R + L4: Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R + L4: Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-3R-R + L2: Root_N-1NO->O +""" +) + diff --git a/input/kinetics/families/Li_NO_Ring_Opening/rules.py b/input/kinetics/families/Li_NO_Ring_Opening/rules.py new file mode 100644 index 0000000000..8ef126a801 --- /dev/null +++ b/input/kinetics/families/Li_NO_Ring_Opening/rules.py @@ -0,0 +1,98 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Li_NO_Ring_Opening/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(1227.49,'m^3/(mol*s)'), n=1.78231, w0=(340580,'J/mol'), E0=(61995.8,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.03079975817713572, var=13.049803001179814, Tref=1000.0, N=5, data_mean=0.0, correlation='Root',), solute=SoluteData(S=0.33752849960684006,B=-0.08726885649250123,E=0.37833778894270276,L=1.1498227049138072,A=0.073872744373486,comment=''), comment="""BM rule fitted to 5 training reactions at node Root + Total Standard Deviation in ln(k): 7.319393776850598"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root +Total Standard Deviation in ln(k): 7.319393776850598""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root +Total Standard Deviation in ln(k): 7.319393776850598 +""", +) + +entry( + index = 2, + label = "Root_1NO->O", + kinetics = ArrheniusBM(A=(721.913,'m^3/(mol*s)'), n=1.85814, w0=(349800,'J/mol'), E0=(61620.4,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4375477450633406, var=24.504133425532565, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1NO->O',), solute=SoluteData(S=0.4590453878469358,B=-0.1677500099666882,E=0.6946943283413284,L=0.8027664740150602,A=0.3404928856360022,comment=''), comment="""BM rule fitted to 4 training reactions at node Root_1NO->O + Total Standard Deviation in ln(k): 11.023135587423338"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1NO->O +Total Standard Deviation in ln(k): 11.023135587423338""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1NO->O +Total Standard Deviation in ln(k): 11.023135587423338 +""", +) + +entry( + index = 3, + label = "Root_N-1NO->O", + kinetics = Arrhenius(A=(0.600821,'m^3/(mol*s)'), n=2.69163, Ea=(75.1245,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O',), solute=SoluteData(S=-0.148539053353543,B=0.2346557574042466,E=-0.8870883686517999,L=2.5380476285087967,A=-0.9926078206765788,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1NO->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 4, + label = "Root_1NO->O_Ext-2R-R", + kinetics = ArrheniusBM(A=(0.0811241,'m^3/(mol*s)'), n=3.0165, w0=(349800,'J/mol'), E0=(55933.5,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5578666757241915, var=40.08131913969709, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1NO->O_Ext-2R-R',), solute=SoluteData(S=0.5933552756886175,B=-0.23163482172950375,E=0.6191898079346778,L=1.126493496999618,A=0.10351697123780944,comment=''), comment="""BM rule fitted to 3 training reactions at node Root_1NO->O_Ext-2R-R + Total Standard Deviation in ln(k): 14.09361454656864"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1NO->O_Ext-2R-R +Total Standard Deviation in ln(k): 14.09361454656864""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1NO->O_Ext-2R-R +Total Standard Deviation in ln(k): 14.09361454656864 +""", +) + +entry( + index = 5, + label = "Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R", + kinetics = Arrhenius(A=(1235,'m^3/(mol*s)'), n=1.47788, Ea=(57.5452,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R',), solute=SoluteData(S=0.6720034234692184,B=-0.5272433935924955,E=-0.04058233196442157,L=0.016250546098216745,A=-0.03472246433194898,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 6, + label = "Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-3R-R", + kinetics = Arrhenius(A=(32.0115,'m^3/(mol*s)'), n=2.08453, Ea=(2.45304,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-3R-R',), solute=SoluteData(S=0.48393279894068975,B=0.3604817411402965,E=2.468332514419877,L=4.280078451074511,A=0.2780568400693335,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-3R-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-3R-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-3R-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/Li_NO_Ring_Opening/training/dictionary.txt b/input/kinetics/families/Li_NO_Ring_Opening/training/dictionary.txt new file mode 100644 index 0000000000..e3153cc0c7 --- /dev/null +++ b/input/kinetics/families/Li_NO_Ring_Opening/training/dictionary.txt @@ -0,0 +1,160 @@ +C2H4LiO +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 *2 C u1 p0 c0 {2,S} {7,S} {8,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H4O +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +Li +multiplicity 2 +1 *3 Li u1 p0 c0 + +C4H9LiN +multiplicity 2 +1 *1 N u0 p1 c0 {4,S} {6,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 *2 C u1 p0 c0 {3,S} {13,S} {14,S} +6 *3 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +C4H9N +1 *1 N u0 p1 c0 {4,S} {5,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C6H12LiO +multiplicity 2 +1 *1 O u0 p2 c0 {6,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +7 *2 C u1 p0 c0 {5,S} {19,S} {20,S} +8 *3 Li u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C6H12O +1 *1 O u0 p2 c0 {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C4H8LiO +multiplicity 2 +1 *1 O u0 p2 c0 {4,S} {6,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 *2 C u1 p0 c0 {3,S} {13,S} {14,S} +6 *3 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C4H8O +1 *1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C3H4O3 +1 *1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,D} +4 *2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +C3H4LiO3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 *1 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 *2 C u1 p0 c0 {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 *3 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/Li_NO_Ring_Opening/training/reactions.py b/input/kinetics/families/Li_NO_Ring_Opening/training/reactions.py new file mode 100644 index 0000000000..1da4034421 --- /dev/null +++ b/input/kinetics/families/Li_NO_Ring_Opening/training/reactions.py @@ -0,0 +1,248 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Li_NO_Ring_Opening/training" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 1, + label = "C2H4LiO <=> C2H4O + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.79548e+09,'s^-1'), n=0.676137, Ea=(127.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.9429002183123382,B=0.4142522035781646,E=0.9271382422782674,L=0.5080999191526422,A=1.2701035125702795,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC[CH2] <=> [Li] + O1CC1 +TS method summary for TS1 in [Li]OC[CH2] <=> [Li] + O1CC1: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 1.73301400 -1.23426700 -0.49793500 +O 0.60551200 0.06249200 -0.10018600 +C -0.50388800 0.89554800 0.19652100 +C -1.00886000 -0.45148800 -0.03734900 +H -0.69990300 1.66086200 -0.55370500 +H -0.51073300 1.28290300 1.21479300 +H -1.15946900 -1.12920200 0.79035100 +H -1.35302600 -0.74247900 -1.01915400 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2253.8360605095613 J/mol +""", +) + +entry( + index = 2, + label = "C4H9LiN <=> C4H9N + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.41052e+13,'s^-1'), n=-0.0966111, Ea=(37.9728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.7063184659079954,B=0.6546888841685338,E=1.4167685288377097,L=7.086460323740072,A=0.6763993010322846,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]NCCC[CH2] <=> [Li] + N1CCCC1 +TS method summary for TS8 in [Li]NCCC[CH2] <=> [Li] + N1CCCC1: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.79696000 -2.05316500 -1.00229800 +N -1.02753700 -0.82446500 0.31048300 +C -1.17602900 0.62975500 0.34728300 +C -0.04031000 1.23440900 -0.48523000 +C 1.26536000 0.60012900 0.03045100 +C 1.10536400 -0.89281200 0.16065300 +H -1.14744700 -1.20628300 1.24655300 +H -2.14778300 0.93882900 -0.05818200 +H -1.11834800 1.02433100 1.37055800 +H -0.18192200 0.97424700 -1.54208700 +H -0.02609500 2.32742400 -0.41948200 +H 2.09531900 0.85423100 -0.64191300 +H 1.50425000 1.03272800 1.00804200 +H 1.36740100 -1.36403600 1.10079100 +H 1.41475700 -1.48698600 -0.70029100 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 14], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 5600.017004537509 J/mol +""", +) + +entry( + index = 3, + label = "C6H12LiO <=> C6H12O + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(685907,'s^-1'), n=0.809304, Ea=(91.8794,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8745309700808286,B=0.6489379258617733,E=0.27349172242979114,L=6.280608540134562,A=0.35178208431790287,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OCCCCC[CH2] <=> [Li] + O1CCCCCC1 +TS method summary for TS4 in [Li]OCCCCC[CH2] <=> [Li] + O1CCCCCC1: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.21778400 -2.51460800 1.52748300 +O 0.30780200 -0.93202600 1.17295000 +C 1.22507300 0.05015800 0.75305900 +C 1.16007100 0.34370200 -0.74604900 +C -0.18415100 0.88158700 -1.26317700 +C -1.37708100 -0.08782900 -1.14193800 +C -2.18529400 -0.00383000 0.17331100 +C -1.43642000 -0.15241200 1.46687200 +H 2.23706500 -0.28675900 1.01225300 +H 1.05582400 0.98241000 1.31722700 +H 1.94770800 1.07203000 -0.98005100 +H 1.41088600 -0.57386900 -1.29204500 +H -0.05269600 1.13539800 -2.32063300 +H -0.42385200 1.82754000 -0.75961200 +H -1.02546000 -1.11603800 -1.28152500 +H -2.08272100 0.11086500 -1.95663300 +H -2.68514000 0.97783700 0.18386800 +H -2.97901800 -0.75853500 0.12355800 +H -1.85839500 -0.83027000 2.20556000 +H -1.01299600 0.74101900 1.91000900 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 19], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 648.5792529213884 J/mol +""", +) + +entry( + index = 4, + label = "C4H8LiO <=> C4H8O + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.68382e+12,'s^-1'), n=-0.0538311, Ea=(99.5874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.975919765798433,B=0.5933221434562257,E=0.10249027371088437,L=4.734916369654065,A=0.4382337255257122,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OCCC[CH2] <=> [Li] + O1CCCC1 +TS method summary for TS5 in [Li]OCCC[CH2] <=> [Li] + O1CCCC1: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.18875700 4.40146700 -0.15965700 +O 1.25526000 4.50560200 1.18500100 +C 1.81848000 4.05586800 2.39368600 +C 3.04718900 4.92469900 2.67844800 +C 2.59628200 6.35626200 2.34735900 +C 1.87760200 6.33368500 1.02998700 +H 2.48003000 6.25991400 0.13113900 +H 1.09474400 4.15021500 3.21790700 +H 2.09303800 2.99768000 2.31072700 +H 3.86832600 4.63175200 2.01575200 +H 3.39490700 4.82429600 3.71124200 +H 1.92993300 6.72532100 3.13318700 +H 3.45844200 7.03440200 2.30740100 +H 0.97428300 6.92366500 0.92199700 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1463.7250120069011 J/mol +""", +) + +entry( + index = 5, + label = "C3H4O3 + Li <=> C3H4LiO3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.40229e+07,'cm^3/(mol*s)'), n=2.08453, Ea=(2.45304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.0971475333838443,B=1.0651724160645786,E=2.8149716305609487,L=7.643459730707861,A=0.5170156663408971,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: O=C1OCCO1 + [Li] <=> [Li]OC(=O)OC[CH2] +TS method summary for TS1 in O=C1OCCO1 + [Li] <=> [Li]OC(=O)OC[CH2]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +O -1.86849600 -0.34389700 0.15565300 +C -0.66560700 -0.08480900 0.09252000 +O -0.21610600 1.13496900 -0.11650000 +C 1.46459400 1.02715100 -0.12713400 +C 1.62862000 -0.44407800 0.11303000 +O 0.26269000 -1.02218000 0.23159700 +H 1.74745400 1.69347200 0.67895300 +H 1.71712500 1.39749600 -1.11346200 +H 2.10022500 -0.97192200 -0.71484300 +H 2.13009200 -0.68039600 1.05062500 +Li -2.71413000 1.28166300 -0.09846000 + +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [11, 1, 2, 3], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2574.2194772490175 J/mol +""", +) + diff --git a/input/kinetics/families/Li_NO_Substitution/groups.py b/input/kinetics/families/Li_NO_Substitution/groups.py new file mode 100644 index 0000000000..fae4b443f8 --- /dev/null +++ b/input/kinetics/families/Li_NO_Substitution/groups.py @@ -0,0 +1,447 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Li_NO_Substitution/groups" +shortDesc = "" +longDesc = """ +If a birad, the reacting site *3 must be a triplet instead of singlet for this reaction family. +""" + +template(reactants=["Root"], products=["O-RR_or_RRrad", "YJ"], ownReverse=False) + +reverse = "Li_NO_Substitution_reverse" +reversible = True + +reactantNum = 2 + +productNum = 2 + +autoGenerated = True + +recipe(actions=[ + ['LOSE_RADICAL', '*3', 1], + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*1', 1, '*3'], + ['GAIN_RADICAL', '*2', 1], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *1 [O,N] u0 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 R u0 {1,S} +4 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_1NO->O", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 R u0 {1,S} +4 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_1NO->O_Ext-3R-R", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 C u0 {1,S} {5,[S,D,T,B,Q]} +4 *3 Li u1 p0 c0 +5 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_1NO->O_Ext-3R-R_2R->C", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} +3 C u0 {1,S} {5,[S,D,T,B,Q]} +4 *3 Li u1 p0 c0 +5 C ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_1NO->O_Ext-3R-R_2R->C_Ext-5R!H-R", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} +3 C u0 {1,S} {5,[S,D,T,B,Q]} +4 *3 Li u1 p0 c0 +5 C ux {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Root_1NO->O_Ext-3R-R_N-2R->C", + group = +""" +1 *1 O u0 r0 {2,S} {3,S} +2 *2 H u0 r0 {1,S} +3 C u0 r0 {1,S} {5,S} +4 *3 Li u1 p0 c0 r0 +5 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "Root_1NO->O_3R->C", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 C u0 {1,S} +4 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 7, + label = "Root_1NO->O_3R->C_Ext-2R-R", + group = +""" +1 *1 O u0 r0 {2,S} {3,S} +2 *2 R u0 r0 {1,S} {5,[S,D,T,B,Q]} +3 C u0 r0 {1,S} +4 *3 Li u1 p0 c0 r0 +5 R!H ux {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 8, + label = "Root_1NO->O_3R->C_2R->C", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} +3 C u0 {1,S} +4 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 9, + label = "Root_1NO->O_3R->C_N-2R->C", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 H u[0,1] {1,S} +3 C u0 {1,S} +4 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 10, + label = "Root_1NO->O_N-3R->C", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 11, + label = "Root_1NO->O_N-3R->C_2R->C", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 12, + label = "Root_1NO->O_N-3R->C_2R->C_Ext-2C-R", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} {5,[S,D,T,B,Q]} +3 H u0 {1,S} +4 *3 Li u1 p0 c0 +5 R!H ux {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 13, + label = "Root_1NO->O_N-3R->C_N-2R->C", + group = +""" +1 *1 O u0 r0 {2,S} {3,S} +2 *2 H u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u1 p0 c0 r0 +""", + kinetics = None, +) + +entry( + index = 14, + label = "Root_N-1NO->O", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 R u[0,1] {1,S} +3 R u0 {1,S} +4 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 15, + label = "Root_N-1NO->O_Ext-2R-R", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 C u0 {1,S} {5,S} +3 H u0 {1,S} +4 *3 Li u1 p0 c0 +5 C u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 16, + label = "Root_N-1NO->O_Ext-2R-R_Ext-1N-R", + group = +""" +1 *1 N u0 r0 {2,S} {3,S} {6,[S,D,T,B,Q]} +2 *2 C u0 r0 {1,S} {5,S} +3 H u0 r0 {1,S} +4 *3 Li u1 p0 c0 r0 +5 C u0 r0 {2,S} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 17, + label = "Root_N-1NO->O_Ext-1N-R", + group = +""" +1 *1 N u0 {2,S} {3,S} {5,[S,D,T,B,Q]} +2 *2 R u[0,1] {1,S} +3 R u0 {1,S} +4 *3 Li u1 p0 c0 +5 C ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 18, + label = "Root_N-1NO->O_Ext-1N-R_Ext-3R-R", + group = +""" +1 *1 N u0 r0 {2,S} {3,S} {5,S} +2 *2 R u0 r0 {1,S} +3 R u0 r0 {1,S} {6,[S,D,T,B,Q]} +4 *3 Li u1 p0 c0 r0 +5 C u0 r0 {1,S} +6 R!H ux {3,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 19, + label = "Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R", + group = +""" +1 *1 N u0 {2,S} {3,S} {5,S} +2 *2 R u0 {1,S} +3 H u0 {1,S} +4 *3 Li u1 p0 c0 +5 C u0 {1,S} {6,S} +6 C u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 20, + label = "Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_2R->C", + group = +""" +1 *1 N u0 r0 {2,S} {3,S} {5,S} +2 *2 C u0 r0 {1,S} +3 H u0 r0 {1,S} +4 *3 Li u1 p0 c0 r0 +5 C u0 r0 {1,S} {6,S} +6 C u0 r0 {5,S} +""", + kinetics = None, +) + +entry( + index = 21, + label = "Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_N-2R->C", + group = +""" +1 *1 N u0 r0 {2,S} {3,S} {5,S} +2 *2 H u0 r0 {1,S} +3 H u0 r0 {1,S} +4 *3 Li u1 p0 c0 r0 +5 C u0 r0 {1,S} {6,S} +6 C u0 r0 {5,S} +""", + kinetics = None, +) + +entry( + index = 22, + label = "Root_N-1NO->O_Ext-1N-R_3R->C", + group = +""" +1 *1 N u0 {2,S} {3,S} {5,[S,D,T,B,Q]} +2 *2 R u[0,1] {1,S} +3 C u0 {1,S} +4 *3 Li u1 p0 c0 +5 C ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 23, + label = "Root_N-1NO->O_Ext-1N-R_N-3R->C", + group = +""" +1 *1 N u0 {2,S} {3,S} {5,S} +2 *2 R u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u1 p0 c0 +5 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 24, + label = "Root_N-1NO->O_Ext-1N-R_N-3R->C_2R->C", + group = +""" +1 *1 N u0 r0 {2,S} {3,S} {5,S} +2 *2 C u0 r0 {1,S} +3 H u0 r0 {1,S} +4 *3 Li u1 p0 c0 r0 +5 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 25, + label = "Root_N-1NO->O_Ext-1N-R_N-3R->C_N-2R->C", + group = +""" +1 *1 N u0 r0 {2,S} {3,S} {5,S} +2 *2 H u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u1 p0 c0 r0 +5 C u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 26, + label = "Root_N-1NO->O_2R->C", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 C u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +entry( + index = 27, + label = "Root_N-1NO->O_N-2R->C", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 H u[0,1] {1,S} +3 H u0 {1,S} +4 *3 Li u1 p0 c0 +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: Root_1NO->O + L3: Root_1NO->O_Ext-3R-R + L4: Root_1NO->O_Ext-3R-R_2R->C + L5: Root_1NO->O_Ext-3R-R_2R->C_Ext-5R!H-R + L4: Root_1NO->O_Ext-3R-R_N-2R->C + L3: Root_1NO->O_3R->C + L4: Root_1NO->O_3R->C_Ext-2R-R + L4: Root_1NO->O_3R->C_2R->C + L4: Root_1NO->O_3R->C_N-2R->C + L3: Root_1NO->O_N-3R->C + L4: Root_1NO->O_N-3R->C_2R->C + L5: Root_1NO->O_N-3R->C_2R->C_Ext-2C-R + L4: Root_1NO->O_N-3R->C_N-2R->C + L2: Root_N-1NO->O + L3: Root_N-1NO->O_Ext-2R-R + L4: Root_N-1NO->O_Ext-2R-R_Ext-1N-R + L3: Root_N-1NO->O_Ext-1N-R + L4: Root_N-1NO->O_Ext-1N-R_Ext-3R-R + L4: Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R + L5: Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_2R->C + L5: Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_N-2R->C + L4: Root_N-1NO->O_Ext-1N-R_3R->C + L4: Root_N-1NO->O_Ext-1N-R_N-3R->C + L5: Root_N-1NO->O_Ext-1N-R_N-3R->C_2R->C + L5: Root_N-1NO->O_Ext-1N-R_N-3R->C_N-2R->C + L3: Root_N-1NO->O_2R->C + L3: Root_N-1NO->O_N-2R->C +""" +) + diff --git a/input/kinetics/families/Li_NO_Substitution/rules.py b/input/kinetics/families/Li_NO_Substitution/rules.py new file mode 100644 index 0000000000..69f5a30ee1 --- /dev/null +++ b/input/kinetics/families/Li_NO_Substitution/rules.py @@ -0,0 +1,428 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Li_NO_Substitution/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(7.97763e+29,'m^3/(mol*s)'), n=-6.04468, w0=(344168,'J/mol'), E0=(110839,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5458441168724937, var=20.203373378765544, Tref=1000.0, N=19, data_mean=0.0, correlation='Root',), solute=SoluteData(S=-0.010565736153913763,B=-0.7253649083879653,E=1.386083637455815,L=6.8165930491637114,A=-1.435888442285531,comment=''), comment="""BM rule fitted to 19 training reactions at node Root + Total Standard Deviation in ln(k): 10.382383490573236"""), + rank = 11, + shortDesc = """BM rule fitted to 19 training reactions at node Root +Total Standard Deviation in ln(k): 10.382383490573236""", + longDesc = +""" +BM rule fitted to 19 training reactions at node Root +Total Standard Deviation in ln(k): 10.382383490573236 +""", +) + +entry( + index = 2, + label = "Root_1NO->O", + kinetics = ArrheniusBM(A=(9.10449e+09,'m^3/(mol*s)'), n=-0.313758, w0=(366633,'J/mol'), E0=(72889.4,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1611463542360044, var=21.210502202651398, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_1NO->O',), solute=SoluteData(S=-0.4736115191982454,B=1.9540822112356036,E=-0.5427233500319099,L=7.130596504385032,A=-1.2432131195339278,comment=''), comment="""BM rule fitted to 9 training reactions at node Root_1NO->O + Total Standard Deviation in ln(k): 9.637669867210764"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_1NO->O +Total Standard Deviation in ln(k): 9.637669867210764""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_1NO->O +Total Standard Deviation in ln(k): 9.637669867210764 +""", +) + +entry( + index = 3, + label = "Root_N-1NO->O", + kinetics = ArrheniusBM(A=(1.34182e+36,'m^3/(mol*s)'), n=-7.84383, w0=(323950,'J/mol'), E0=(115771,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5940410723380585, var=21.164744873534378, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1NO->O',), solute=SoluteData(S=0.3135663119771183,B=-2.600977892124463,E=2.7362485286972222,L=6.596790630508785,A=-1.5707611682116538,comment=''), comment="""BM rule fitted to 10 training reactions at node Root_N-1NO->O + Total Standard Deviation in ln(k): 10.715380742793819"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1NO->O +Total Standard Deviation in ln(k): 10.715380742793819""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root_N-1NO->O +Total Standard Deviation in ln(k): 10.715380742793819 +""", +) + +entry( + index = 4, + label = "Root_1NO->O_Ext-3R-R", + kinetics = ArrheniusBM(A=(3.63405e+06,'m^3/(mol*s)'), n=0.555377, w0=(366633,'J/mol'), E0=(69161,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.054212270522640466, var=102.09950648040343, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1NO->O_Ext-3R-R',), solute=SoluteData(S=-4.612069846769863,B=6.379083530822041,E=-2.48216933532115,L=17.971289996005464,A=-3.5664728220181066,comment=''), comment="""BM rule fitted to 3 training reactions at node Root_1NO->O_Ext-3R-R + Total Standard Deviation in ln(k): 20.392917077921744"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1NO->O_Ext-3R-R +Total Standard Deviation in ln(k): 20.392917077921744""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1NO->O_Ext-3R-R +Total Standard Deviation in ln(k): 20.392917077921744 +""", +) + +entry( + index = 5, + label = "Root_1NO->O_3R->C", + kinetics = ArrheniusBM(A=(1.68239e+12,'m^3/(mol*s)'), n=-0.883108, w0=(366633,'J/mol'), E0=(77852.1,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.09280652235482556, var=38.908608547879545, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1NO->O_3R->C',), solute=SoluteData(S=0.9150724970755462,B=-0.16182584467440603,E=0.38665068600989,L=2.216284779857066,A=-0.16508208990362655,comment=''), comment="""BM rule fitted to 3 training reactions at node Root_1NO->O_3R->C + Total Standard Deviation in ln(k): 12.738071166933958"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1NO->O_3R->C +Total Standard Deviation in ln(k): 12.738071166933958""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1NO->O_3R->C +Total Standard Deviation in ln(k): 12.738071166933958 +""", +) + +entry( + index = 6, + label = "Root_1NO->O_N-3R->C", + kinetics = ArrheniusBM(A=(3.17442e+12,'m^3/(mol*s)'), n=-1.01759, w0=(366633,'J/mol'), E0=(75145.4,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.18465130592910087, var=26.753910386556523, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1NO->O_N-3R->C',), solute=SoluteData(S=1.3595713550003048,B=0.41468670211798514,E=0.1306579494663836,L=3.1796753263233897,A=-0.413127337631342,comment=''), comment="""BM rule fitted to 3 training reactions at node Root_1NO->O_N-3R->C + Total Standard Deviation in ln(k): 10.833276273333311"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1NO->O_N-3R->C +Total Standard Deviation in ln(k): 10.833276273333311""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1NO->O_N-3R->C +Total Standard Deviation in ln(k): 10.833276273333311 +""", +) + +entry( + index = 7, + label = "Root_N-1NO->O_Ext-2R-R", + kinetics = ArrheniusBM(A=(4914.1,'m^3/(mol*s)'), n=1.45953, w0=(303700,'J/mol'), E0=(72713.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.152078718816271, var=9.439366190709487, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1NO->O_Ext-2R-R',), solute=SoluteData(S=0.28057551252457447,B=-0.8246663789161423,E=5.38812625674999,L=-2.0719653167156395,A=0.3282698151699931,comment=''), comment="""BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-2R-R + Total Standard Deviation in ln(k): 6.541365480623387"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-2R-R +Total Standard Deviation in ln(k): 6.541365480623387""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-2R-R +Total Standard Deviation in ln(k): 6.541365480623387 +""", +) + +entry( + index = 8, + label = "Root_N-1NO->O_Ext-1N-R", + kinetics = ArrheniusBM(A=(3.97301e+35,'m^3/(mol*s)'), n=-7.72356, w0=(330700,'J/mol'), E0=(98644.8,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4597604209592234, var=18.196341773936673, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1NO->O_Ext-1N-R',), solute=SoluteData(S=0.0913722740670098,B=-3.835487449485473,E=1.767602030374683,L=10.483564935274547,A=-2.3835122888169056,comment=''), comment="""BM rule fitted to 6 training reactions at node Root_N-1NO->O_Ext-1N-R + Total Standard Deviation in ln(k): 9.706809495929704"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1NO->O_Ext-1N-R +Total Standard Deviation in ln(k): 9.706809495929704""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-1NO->O_Ext-1N-R +Total Standard Deviation in ln(k): 9.706809495929704 +""", +) + +entry( + index = 9, + label = "Root_N-1NO->O_2R->C", + kinetics = Arrhenius(A=(0.0195886,'m^3/(mol*s)'), n=3.14118, Ea=(84.2094,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_2R->C',), solute=SoluteData(S=0.4647311008350492,B=-0.6358786386569057,E=2.801006161236384,L=2.7334437301409564,A=-0.9144280152126997,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_2R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_2R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1NO->O_2R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 10, + label = "Root_N-1NO->O_N-2R->C", + kinetics = Arrhenius(A=(0.659898,'m^3/(mol*s)'), n=2.58171, Ea=(83.6183,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_N-2R->C',), solute=SoluteData(S=1.5615473494849261,B=-0.7116428278426055,E=3.179614429987762,L=4.4770035967308965,A=-1.14864956434239,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_N-2R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1NO->O_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 11, + label = "Root_1NO->O_Ext-3R-R_2R->C", + kinetics = ArrheniusBM(A=(6.40568e-24,'m^3/(mol*s)'), n=9.08157, w0=(349800,'J/mol'), E0=(13091.6,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.015866472781220723, var=7.6818189250164, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1NO->O_Ext-3R-R_2R->C',), solute=SoluteData(S=0.9924180769702984,B=-0.5626434548437547,E=1.2308543810975598,L=1.7706108336453683,A=0.15078931432523807,comment=''), comment="""BM rule fitted to 2 training reactions at node Root_1NO->O_Ext-3R-R_2R->C + Total Standard Deviation in ln(k): 5.5962081881296575"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1NO->O_Ext-3R-R_2R->C +Total Standard Deviation in ln(k): 5.5962081881296575""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1NO->O_Ext-3R-R_2R->C +Total Standard Deviation in ln(k): 5.5962081881296575 +""", +) + +entry( + index = 12, + label = "Root_1NO->O_Ext-3R-R_N-2R->C", + kinetics = Arrhenius(A=(28.4854,'m^3/(mol*s)'), n=2.01563, Ea=(41.6247,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_Ext-3R-R_N-2R->C',), solute=SoluteData(S=-10.216557770510024,B=13.320810516487837,E=-6.195193051739859,L=34.171969158365556,A=-7.2837349583614515,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_N-2R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 13, + label = "Root_1NO->O_3R->C_Ext-2R-R", + kinetics = Arrhenius(A=(6.56049e-05,'m^3/(mol*s)'), n=3.90036, Ea=(53.1427,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_3R->C_Ext-2R-R',), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_Ext-2R-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_Ext-2R-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_Ext-2R-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 14, + label = "Root_1NO->O_3R->C_2R->C", + kinetics = Arrhenius(A=(0.151296,'m^3/(mol*s)'), n=2.99312, Ea=(61.1721,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_3R->C_2R->C',), solute=SoluteData(S=1.0238970984530265,B=-0.3025996307928983,E=0.2595121908447656,L=1.6966108246677805,A=-0.015281295369280024,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_2R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_2R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_2R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 15, + label = "Root_1NO->O_3R->C_N-2R->C", + kinetics = Arrhenius(A=(3.23504,'m^3/(mol*s)'), n=2.2533, Ea=(40.5055,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_3R->C_N-2R->C',), solute=SoluteData(S=0.8062478956980659,B=-0.021052058555913744,E=0.5137891811750144,L=2.735958735046352,A=-0.3148828844379731,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_N-2R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 16, + label = "Root_1NO->O_N-3R->C_2R->C", + kinetics = ArrheniusBM(A=(4.84858,'m^3/(mol*s)'), n=2.49415, w0=(349800,'J/mol'), E0=(68008.4,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06199030811265697, var=0.6767733884365271, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1NO->O_N-3R->C_2R->C',), solute=SoluteData(S=1.3220046813792519,B=0.9177550104512987,E=0.04513290140655837,L=3.840149441710696,A=-0.28757508300632256,comment=''), comment="""BM rule fitted to 2 training reactions at node Root_1NO->O_N-3R->C_2R->C + Total Standard Deviation in ln(k): 1.8049746693423863"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_1NO->O_N-3R->C_2R->C +Total Standard Deviation in ln(k): 1.8049746693423863""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1NO->O_N-3R->C_2R->C +Total Standard Deviation in ln(k): 1.8049746693423863 +""", +) + +entry( + index = 17, + label = "Root_1NO->O_N-3R->C_N-2R->C", + kinetics = Arrhenius(A=(1667.57,'m^3/(mol*s)'), n=1.38859, Ea=(49.0582,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_N-3R->C_N-2R->C',), solute=SoluteData(S=1.4347047022424106,B=-0.591449914548642,E=0.30170804558603403,L=1.858727095548777,A=-0.6642318468813809,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_N-2R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 18, + label = "Root_N-1NO->O_Ext-2R-R_Ext-1N-R", + kinetics = Arrhenius(A=(29.6864,'m^3/(mol*s)'), n=2.19262, Ea=(108.699,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_Ext-2R-R_Ext-1N-R',), solute=SoluteData(S=-0.6950335428875951,B=-1.1701886888855062,E=-2.145575219279795,L=0.5523865597784834,A=-0.8229457008818328,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-2R-R_Ext-1N-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-2R-R_Ext-1N-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-2R-R_Ext-1N-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 19, + label = "Root_N-1NO->O_Ext-1N-R_Ext-3R-R", + kinetics = Arrhenius(A=(0.000854381,'m^3/(mol*s)'), n=3.23101, Ea=(69.319,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_Ext-1N-R_Ext-3R-R',), solute=SoluteData(S=0.9762326836232997,B=0.3941281870890212,E=-0.16183134320468961,L=4.026989260299446,A=-0.6740917883591753,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-3R-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-3R-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-3R-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 20, + label = "Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(1.83741e+33,'m^3/(mol*s)'), n=-7.03422, w0=(323950,'J/mol'), E0=(108551,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-4.142555979882132, var=30.62281858092808, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R',), solute=SoluteData(S=0.863017030277482,B=-0.7862428964274454,E=0.8580999216461198,L=0.5789259436028682,A=-0.29297988438229017,comment=''), comment="""BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 21.502212646244704"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 21.502212646244704""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 21.502212646244704 +""", +) + +entry( + index = 21, + label = "Root_N-1NO->O_Ext-1N-R_3R->C", + kinetics = Arrhenius(A=(0.0059447,'m^3/(mol*s)'), n=2.92332, Ea=(72.4476,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_Ext-1N-R_3R->C',), solute=SoluteData(S=0.5744890931378948,B=0.2855711005089523,E=-1.291148672431544,L=2.4540989125088446,A=-0.2528218771773645,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_3R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_3R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_3R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 22, + label = "Root_N-1NO->O_Ext-1N-R_N-3R->C", + kinetics = ArrheniusBM(A=(1.66508e+34,'m^3/(mol*s)'), n=-7.19187, w0=(323950,'J/mol'), E0=(106743,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-4.505603852756906, var=24.399563143113603, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1NO->O_Ext-1N-R_N-3R->C',), solute=SoluteData(S=-1.3642610964570498,B=-11.06006909582796,E=5.1711961772960455,L=27.631224775816627,A=-6.394100149300156,comment=''), comment="""BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-1N-R_N-3R->C + Total Standard Deviation in ln(k): 21.223184831612095"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-1N-R_N-3R->C +Total Standard Deviation in ln(k): 21.223184831612095""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-1N-R_N-3R->C +Total Standard Deviation in ln(k): 21.223184831612095 +""", +) + +entry( + index = 23, + label = "Root_1NO->O_Ext-3R-R_2R->C_Ext-5R!H-R", + kinetics = Arrhenius(A=(0.0314082,'m^3/(mol*s)'), n=2.80799, Ea=(51.0438,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_Ext-3R-R_2R->C_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_2R->C_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_2R->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_2R->C_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 24, + label = "Root_1NO->O_N-3R->C_2R->C_Ext-2C-R", + kinetics = Arrhenius(A=(0.432458,'m^3/(mol*s)'), n=2.84015, Ea=(54.2306,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_N-3R->C_2R->C_Ext-2C-R',), solute=SoluteData(S=1.623170138973233,B=1.2667975612721842,E=-0.32752995070714125,L=3.125868783933266,A=-0.5095858567709188,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_2R->C_Ext-2C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_2R->C_Ext-2C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_2R->C_Ext-2C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 25, + label = "Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_2R->C", + kinetics = Arrhenius(A=(0.495802,'m^3/(mol*s)'), n=2.70018, Ea=(96.2062,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_2R->C',), solute=SoluteData(S=0.7729226689305377,B=-1.2527501488111554,E=0.597866133925776,L=-1.1782169835459175,A=-0.3753151107905479,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_2R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_2R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_2R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 26, + label = "Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_N-2R->C", + kinetics = Arrhenius(A=(0.00611439,'m^3/(mol*s)'), n=3.01423, Ea=(78.6803,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_N-2R->C',), solute=SoluteData(S=0.9531113916244263,B=-0.31973564404373533,E=1.1183337093664636,L=2.336068870751654,A=-0.21064465797403237,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_N-2R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 27, + label = "Root_N-1NO->O_Ext-1N-R_N-3R->C_2R->C", + kinetics = Arrhenius(A=(1.28885,'m^3/(mol*s)'), n=2.72614, Ea=(98.7959,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_Ext-1N-R_N-3R->C_2R->C',), solute=SoluteData(S=4.188534410819756,B=-13.423890383748061,E=-1.8125464291642417,L=29.657494205929744,A=-11.982022615849043,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_N-3R->C_2R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_N-3R->C_2R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_N-3R->C_2R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 28, + label = "Root_N-1NO->O_Ext-1N-R_N-3R->C_N-2R->C", + kinetics = Arrhenius(A=(0.0346984,'m^3/(mol*s)'), n=2.88658, Ea=(79.6336,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_Ext-1N-R_N-3R->C_N-2R->C',), solute=SoluteData(S=-6.9170566037338554,B=-8.69624780790786,E=12.154938783756332,L=25.604955345703505,A=-0.8061776827512686,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_N-3R->C_N-2R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_N-3R->C_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_N-3R->C_N-2R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/Li_NO_Substitution/training/dictionary.txt b/input/kinetics/families/Li_NO_Substitution/training/dictionary.txt new file mode 100644 index 0000000000..e543275165 --- /dev/null +++ b/input/kinetics/families/Li_NO_Substitution/training/dictionary.txt @@ -0,0 +1,335 @@ +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +CH3LiO +1 *1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C3H8O +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +Li +multiplicity 2 +1 *3 Li u1 p0 c0 + +CH3 +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH4LiN +1 *1 N u0 p1 c0 {2,S} {3,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} + +C2H7N +1 *1 N u0 p1 c0 {2,S} {3,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +H +multiplicity 2 +1 *2 H u1 p0 c0 + +C2H6LiN +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C2H7N-2 +1 *1 N u0 p1 c0 {2,S} {3,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *2 H u0 p0 c0 {1,S} + +C3H9N +1 *1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} + +C2H6LiN-2 +1 *1 N u0 p1 c0 {2,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +C3H9N-2 +1 *1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} + +C3H8LiN +1 *1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 *3 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C3H9N-3 +1 *1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *2 H u0 p0 c0 {1,S} + +HLiO +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *3 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H2O +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H2LiN +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +H3N +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH4O +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {1,S} + +CH4O-2 +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CH5N +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +C2H6O +1 *1 O u0 p2 c0 {2,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +C2H5LiO +1 *1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *3 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C2H6O-2 +1 *1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} + +C2H7N-3 +1 *1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} + +C2H6O-3 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H8O-2 +1 *1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CH5N-2 +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +C2H7N-4 +1 *1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} + +C4H10O2 +1 *1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C3H7LiO2 +1 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +6 *3 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/Li_NO_Substitution/training/reactions.py b/input/kinetics/families/Li_NO_Substitution/training/reactions.py new file mode 100644 index 0000000000..eb07384efb --- /dev/null +++ b/input/kinetics/families/Li_NO_Substitution/training/reactions.py @@ -0,0 +1,814 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Li_NO_Substitution/training" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 1, + label = "C2H5 + CH3LiO <=> C3H8O + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00266112,'cm^3/(mol*s)'), n=4.54216, Ea=(65.2952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC + C[CH2] <=> [Li] + COCC +TS method summary for TS2 in [Li]OC + C[CH2] <=> [Li] + COCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.95543900 -2.06606100 0.49168200 +C -1.75006400 0.40919300 0.35197900 +C -0.92556700 -0.39675200 -0.59963000 +O 0.88790900 -0.39946500 0.11588300 +C 1.47810800 0.86505900 -0.03509700 +H -1.29395600 1.37884800 0.56898500 +H -1.90037200 -0.11068200 1.30024000 +H -2.74501400 0.61653300 -0.07202800 +H -1.15395000 -1.45760200 -0.67306700 +H -0.66073800 0.05265400 -1.54957700 +H 1.04427800 1.60592100 0.65130900 +H 1.36341600 1.24189300 -1.06273700 +H 2.55152500 0.80698400 0.17628500 + +1D rotors: +pivots: [2, 3], dihedral: [6, 2, 3, 9], rotor symmetry: 3, max scan energy: 4.07 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 11], invalidation reason: Two consecutive points are inconsistent by more than 0.60 kJ/molTwo consecutive points are inconsistent by more than 0.75 kJ/molTwo consecutive points are inconsistent by more than 0.80 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp +""", +) + +entry( + index = 2, + label = "CH3 + CH4LiN <=> C2H7N + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(514.959,'cm^3/(mol*s)'), n=2.75171, Ea=(19.1236,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=5.9720845035693655,B=-11.11835148496454,E=1.2672065293713617,L=34.51723438776737,A=-10.461680798130194,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]NC + [CH3] <=> [Li] + CNC +TS method summary for TS4 in [Li]NC + [CH3] <=> [Li] + CNC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.55807100 1.25431300 2.17607900 +C 0.45911900 -0.67732400 0.78010500 +N 2.03979300 0.43783800 1.54272500 +C 2.89461700 0.71861100 0.39194100 +H 1.12159700 -1.42531300 0.36122300 +H -0.04238100 -0.07878800 0.02372200 +H -0.21042200 -1.07927100 1.53776200 +H 2.46067500 -0.31310800 2.08791500 +H 3.84954800 1.15732300 0.70479900 +H 2.40476300 1.44613800 -0.26337200 +H 3.12222700 -0.17403500 -0.20975200 + +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 9], rotor symmetry: 3, max scan energy: 8.43 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 8.029132914089132e-10 J/mol +""", +) + +entry( + index = 3, + label = "H + C2H6LiN <=> C2H7N-2 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.98085e+08,'cm^3/(mol*s)'), n=1.22191, Ea=(-78.8037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.996332219215656,B=1.029302623121347,E=1.007550487792502,L=7.3685642232941575,A=0.4814345945968402,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]N(C)C + [H] <=> [Li] + CNC +TS method summary for TS5 in [Li]N(C)C + [H] <=> [Li] + CNC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li -0.01255156 -2.15540609 0.17281461 +C -1.18904595 0.48655227 -0.00173058 +N -0.00119847 -0.32330655 0.13512720 +C 1.19572522 0.47240045 -0.00552380 +H -1.29496161 1.17270913 0.84939970 +H -2.08251863 -0.14341129 -0.03173585 +H -1.18193779 1.09526007 -0.91713761 +H -0.00888523 -1.23541538 -1.24714949 +H 2.08165534 -0.16803921 -0.03714132 +H 1.31181522 1.15820060 0.84456073 +H 1.19338693 1.08020408 -0.92156070 + +1D rotors: +* Invalidated! pivots: [1, 3], dihedral: [6, 1, 3, 2], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +* Invalidated! pivots: [2, 3], dihedral: [9, 2, 3, 1], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1057.5062115419946 J/mol +""", +) + +entry( + index = 4, + label = "C2H5 + CH4LiN <=> C3H9N + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(57.4636,'cm^3/(mol*s)'), n=2.93295, Ea=(29.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.9175438008860265,B=1.1395826064596657,E=0.4944811262263229,L=5.415263196320309,A=0.6943364764189893,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]NC + C[CH2] <=> [Li] + CNCC +TS method summary for TS6 in [Li]NC + C[CH2] <=> [Li] + CNCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 0.86285000 -3.43375100 2.79902300 +C 0.98777800 -2.65086100 -0.09382000 +N 0.71786100 -3.57279300 1.00412300 +C 2.58209000 -4.54615500 1.38240100 +C 2.51791600 -5.74331000 0.47224200 +H 1.57842000 -1.80331500 0.26902300 +H 0.06101000 -2.23833800 -0.51244300 +H 1.54339700 -3.11115800 -0.92583100 +H 0.23428600 -4.38822600 0.63186500 +H 2.73940400 -4.78839100 2.43474500 +H 3.21675900 -3.72761600 1.05622300 +H 2.23662900 -5.46469700 -0.54831800 +H 1.79544000 -6.48501400 0.82582800 +H 3.48948500 -6.25526200 0.40261200 + +1D rotors: +pivots: [2, 3], dihedral: [6, 2, 3, 1], rotor symmetry: 3, max scan energy: 7.27 kJ/mol +pivots: [4, 5], dihedral: [10, 4, 5, 12], rotor symmetry: 1, max scan energy: 4.84 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1827.7398650288437 J/mol +""", +) + +entry( + index = 5, + label = "CH3 + C2H6LiN-2 <=> C3H9N-2 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(563.399,'cm^3/(mol*s)'), n=2.71918, Ea=(25.4344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.877486735996646,B=0.6916407047808263,E=0.748415650862252,L=5.385263016210897,A=0.5210754074032086,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]NCC + [CH3] <=> [Li] + CNCC +TS method summary for TS7 in [Li]NCC + [CH3] <=> [Li] + CNCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.05606100 -3.45546000 2.01224800 +C 1.02585900 -2.12623900 0.34507400 +N 1.00888800 -4.16659200 0.73566500 +C 2.41249300 -4.57313800 0.74711200 +C 2.59339300 -6.09431100 0.80785700 +H 1.60805900 -1.64413200 1.12608300 +H 0.03900700 -1.69160400 0.19949800 +H 1.57322900 -2.25185000 -0.58111600 +H 0.59390100 -4.45373900 -0.15068400 +H 2.88943300 -4.12236900 1.62589400 +H 2.95316600 -4.18843300 -0.13225800 +H 2.14825000 -6.57778000 -0.06703100 +H 2.11573400 -6.50891300 1.69885700 +H 3.65797100 -6.35433100 0.83047600 + +1D rotors: +pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 1, max scan energy: 23.37 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 12], rotor symmetry: 3, max scan energy: 13.57 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1425.8896370647562 J/mol +""", +) + +entry( + index = 6, + label = "H + C3H8LiN <=> C3H9N-3 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.33693e+09,'cm^3/(mol*s)'), n=1.12822, Ea=(-71.4349,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.1131935806214712,B=1.1556454917670655,E=1.2169728270193971,L=7.839572648134702,A=0.31656236651087616,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]N(C)CC + [H] <=> [Li] + CNCC +TS method summary for TS8 in [Li]N(C)CC + [H] <=> [Li] + CNCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -0.33837900 -4.64647900 1.22723600 +C 1.24491900 -2.34667300 0.49201700 +N 1.21107200 -3.75746400 0.84374800 +C 2.49783000 -4.39820300 0.61837300 +C 2.47997100 -5.87080600 1.02075500 +H 1.87369600 -1.78539800 1.19871100 +H 0.23758500 -1.91968100 0.53084900 +H 1.64161700 -2.16740400 -0.51925300 +H 0.20877800 -4.39361800 -0.34456500 +H 3.26953700 -3.86937200 1.20156400 +H 2.80323700 -4.30928200 -0.43751400 +H 1.74538600 -6.42456000 0.42730500 +H 2.23250200 -5.98351400 2.08218500 +H 3.45557400 -6.33643600 0.85626200 + +1D rotors: +* Invalidated! pivots: [1, 3], dihedral: [7, 1, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molCould not read energies +pivots: [2, 4], dihedral: [10, 2, 4, 3], rotor symmetry: 1, max scan energy: 26.26 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [1, 3, 4, 2], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molCould not read energies +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1071.2824706634553 J/mol +""", +) + +entry( + index = 7, + label = "H + HLiO <=> H2O + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.03649e+11,'cm^3/(mol*s)'), n=0.812216, Ea=(-21.6525,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6576610150461983,B=2.4435784684265482,E=0.404796645816695,L=7.698368077501874,A=0.9750486732350473,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O + [H] <=> [Li] + O +TS method summary for TS9 in [Li]O + [H] <=> [Li] + O: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 1.28826489 0.18010119 0.00207350 +O -0.36733064 0.11184220 0.00745957 +H 0.39396705 -1.32898954 -0.00633395 +H -1.27901258 -0.17912694 0.00905353 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2114.547977695349 J/mol +""", +) + +entry( + index = 8, + label = "H + H2LiN <=> H3N + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.12322e+09,'cm^3/(mol*s)'), n=1.12657, Ea=(-57.4909,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9471505265788214,B=1.7274624400621788,E=0.6115119617819315,L=6.871072605917964,A=0.6704069036466952,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]N + [H] <=> [Li] + N +TS method summary for TS10 in [Li]N + [H] <=> [Li] + N: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 1.91584700 2.00773900 -1.02886800 +N 1.72410800 0.79367700 0.30433400 +H 3.35327200 1.38343900 -0.34462600 +H 1.91932800 0.99397300 1.28417000 +H 1.91839100 -0.20073000 0.19609500 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1435.1628987975923 J/mol +""", +) + +entry( + index = 9, + label = "H + CH3LiO <=> CH4O + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.47113e+11,'cm^3/(mol*s)'), n=0.774968, Ea=(-24.6724,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.4067121409688057,B=1.4628968939845368,E=0.9656443938025181,L=7.661570379273675,A=0.443175955652443,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC + [H] <=> [Li] + CO +TS method summary for TS11 in [Li]OC + [H] <=> [Li] + CO: +Methods that successfully generated a TS guess: +user guess 0,user guess 0, +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 2.05286763 0.11494012 -0.00863872 +O 0.38320517 0.12959365 -0.00264163 +C -1.00062168 -0.00723588 -0.00489942 +H 0.96172040 -1.23025812 0.00873654 +H -1.46633645 0.98431418 -0.00871499 +H -1.35936775 -0.54162168 0.88336582 +H -1.35623697 -0.54719021 -0.89107706 + +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 5], rotor symmetry: 1, max scan energy: 0.65 kJ/mol (set as a FreeRotor) +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1321.823066484516 J/mol +""", +) + +entry( + index = 10, + label = "CH3 + HLiO <=> CH4O-2 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.07712e+06,'cm^3/(mol*s)'), n=2.28023, Ea=(85.5904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.4173362998736376,B=2.357499252462657,E=0.5167298959343533,L=7.9017680525604375,A=1.0064038665607862,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O + [CH3] <=> [Li] + CO +TS method summary for TS12 in [Li]O + [CH3] <=> [Li] + CO: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li -0.28748200 -0.18010600 1.00319500 +O 0.86993900 0.39784300 -0.11608000 +C 2.59811800 -0.51057100 -0.06290500 +H 0.96229700 1.06152900 -0.80658800 +H 3.25030100 0.31559600 0.18187100 +H 2.64875300 -0.90201200 -1.06889700 +H 2.43978600 -1.23892300 0.72228500 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2046.4105178239631 J/mol +""", +) + +entry( + index = 11, + label = "H + CH4LiN <=> CH5N + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.62458e+07,'cm^3/(mol*s)'), n=1.49444, Ea=(-71.5589,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-5.4761368991675985,B=-6.829449919467144,E=14.43663245128814,L=28.957970295010895,A=0.4259943743771139,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]NC + [H] <=> [Li] + CN +TS method summary for TS13 in [Li]NC + [H] <=> [Li] + CN: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.97896700 2.55914500 -0.24504500 +N 1.69265600 1.43053300 0.36161000 +C 1.63546400 -0.02844300 0.34543400 +H 3.12243000 1.84764100 1.28691400 +H 1.03626400 1.77345000 1.06081000 +H 2.44491900 -0.42885900 -0.27310200 +H 0.69075100 -0.38108300 -0.09139200 +H 1.72952400 -0.48126300 1.34115700 + +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [5, 1, 2, 8], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 4708.787281816518 J/mol +""", +) + +entry( + index = 12, + label = "C2H5 + HLiO <=> C2H6O + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(26.5507,'cm^3/(mol*s)'), n=3.72095, Ea=(84.1068,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9913576154323054,B=3.1755887609180435,E=-0.2623364392566645,L=7.244831699370673,A=0.5572363451823703,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]O + C[CH2] <=> [Li] + CCO +TS method summary for TS15 in [Li]O + C[CH2] <=> [Li] + CCO: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li -2.57304700 0.27516400 -0.65750400 +C 1.54543100 -0.31294900 -0.20991200 +C 0.50691500 0.68250500 0.19066600 +O -1.20609000 -0.34489700 0.18644900 +H 1.31703400 -0.75838900 -1.18091300 +H 2.53974800 0.15487200 -0.28938100 +H 1.63329600 -1.12303200 0.51949300 +H 0.22894600 1.43785900 -0.53575000 +H 0.48492400 1.02184600 1.21876200 +H -1.09958300 -1.00876300 0.87538500 + +1D rotors: +pivots: [2, 3], dihedral: [5, 2, 3, 8], rotor symmetry: 3, max scan energy: 5.59 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1614.986893512281 J/mol +""", +) + +entry( + index = 13, + label = "H + C2H5LiO <=> C2H6O-2 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.77483e+09,'cm^3/(mol*s)'), n=1.18598, Ea=(-23.16,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-8.623486006056842,B=14.917486429580572,E=-5.719694357458241,L=40.120001635540106,A=-6.502228345652631,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OCC + [H] <=> [Li] + CCO +TS method summary for TS16 in [Li]OCC + [H] <=> [Li] + CCO: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 2.49143616 0.55729277 -0.12525674 +C -1.41113872 0.44040349 -0.02571704 +C -0.33003762 -0.62547457 0.03698411 +O 0.94967788 -0.09370527 -0.11768223 +H -1.37208971 0.96882848 -0.98064514 +H -2.40427692 -0.00332329 0.08351568 +H -1.26743662 1.17043881 0.77319839 +H -0.49296294 -1.36694873 -0.75554854 +H -0.39930548 -1.16567232 0.99075815 +H 1.34235779 0.48281906 1.16520496 + +1D rotors: +pivots: [2, 3], dihedral: [5, 2, 3, 4], rotor symmetry: 3, max scan energy: 13.87 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 1], rotor symmetry: 1, max scan energy: 0.52 kJ/mol (set as a FreeRotor) +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1.736364652060729e-05 J/mol +""", +) + +entry( + index = 14, + label = "C2H5 + H2LiN <=> C2H7N-3 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.337329,'cm^3/(mol*s)'), n=3.54967, Ea=(34.4127,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6195332200790409,B=2.120893670736446,E=10.142480436000628,L=-0.8781474558081529,A=3.410407959634951,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]N + C[CH2] <=> [Li] + CCN +TS method summary for TS17 in [Li]N + C[CH2] <=> [Li] + CCN: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 2.24111023 0.88861561 0.00000000 +C -1.53683978 -0.23464256 0.00000000 +C -0.36949484 0.70943914 0.00000000 +N 1.25313058 -0.61428298 0.00000000 +H -1.53341411 -0.88051875 -0.88086808 +H -2.49375547 0.30282603 0.00000000 +H -1.53341411 -0.88051875 0.88086808 +H -0.26776509 1.30799358 -0.90233509 +H -0.26776509 1.30799358 0.90233509 +H 1.01858967 -1.18352112 -0.80784057 +H 1.01858967 -1.18352112 0.80784057 + +1D rotors: +pivots: [2, 3], dihedral: [5, 2, 3, 8], rotor symmetry: 3, max scan energy: 4.88 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 2191.6345368658176 J/mol +""", +) + +entry( + index = 15, + label = "CH3 + CH3LiO <=> C2H6O-3 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3026.56,'cm^3/(mol*s)'), n=2.80221, Ea=(80.834,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.223920620501668,B=0.8264175269682525,E=0.40415741933873844,L=5.605210034978575,A=0.4397271958947774,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OC + [CH3] <=> [Li] + COC +TS method summary for TS1 in [Li]OC + [CH3] <=> [Li] + COC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 6.51706400 -1.13632600 -3.21539400 +C 4.02423400 -1.41606000 -2.34418400 +O 5.56418700 -0.34050500 -2.05108800 +C 5.26882800 0.60085300 -1.05050100 +H 3.90830800 -1.82877700 -1.35110600 +H 4.26586000 -2.13817000 -3.11854700 +H 3.32573800 -0.64407500 -2.63764800 +H 4.99996100 0.11042200 -0.10400400 +H 4.43692100 1.25540800 -1.34741500 +H 6.14543300 1.23014000 -0.86797000 + +1D rotors: +* Invalidated! pivots: [3, 4], dihedral: [1, 3, 4, 8], invalidation reason: Two consecutive points are inconsistent by more than 1.40 kJ/molTwo consecutive points are inconsistent by more than 1.52 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1526.5386694571223 J/mol +""", +) + +entry( + index = 16, + label = "CH3 + C2H5LiO <=> C3H8O-2 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.09569,'cm^3/(mol*s)'), n=3.2546, Ea=(82.2788,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.091886494292463,B=0.5254418313743373,E=1.2963729646265112,L=5.721969023897385,A=0.6575614317431779,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]OCC + [CH3] <=> [Li] + COCC +TS method summary for TS3 in [Li]OCC + [CH3] <=> [Li] + COCC: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li -2.74010800 -4.87944000 -2.74685100 +C -2.29023200 -1.71339600 -1.09005000 +C -3.11923600 -1.87939400 -2.35977600 +O -3.12657200 -3.21901700 -2.79202100 +C -4.17095700 -3.35427200 -4.36839000 +H -1.25332700 -2.01355600 -1.26099300 +H -2.69616100 -2.32265000 -0.27855700 +H -2.29596500 -0.66546600 -0.76876900 +H -4.14967400 -1.54173400 -2.17015500 +H -2.70920200 -1.23314600 -3.15098300 +H -3.61682000 -2.67724300 -5.00431900 +H -5.11687000 -2.99859300 -3.98292400 +H -4.16500100 -4.39266700 -4.68634200 + +1D rotors: +pivots: [2, 3], dihedral: [6, 2, 3, 4], rotor symmetry: 3, max scan energy: 15.23 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 1], invalidation reason: Two consecutive points are inconsistent by more than 6.75 kJ/molTwo consecutive points are inconsistent by more than 6.75 kJ/molTwo consecutive points are inconsistent by more than 6.64 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1616.2708289398845 J/mol +""", +) + +entry( + index = 17, + label = "CH3 + H2LiN <=> CH5N-2 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5347.09,'cm^3/(mol*s)'), n=2.59727, Ea=(34.8806,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.8306578175990244,B=1.956506108230911,E=0.011774617070094268,L=6.100850860272114,A=1.0441801517777485,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]N + [CH3] <=> [Li] + CN +TS method summary for TS14 in [Li]N + [CH3] <=> [Li] + CN: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 2.40811800 2.01328500 -0.85438200 +N 2.11561000 1.83611700 0.90968800 +C 1.73450000 -0.09747600 0.20605700 +H 2.80524200 1.62458700 1.63010700 +H 1.24512600 2.01206100 1.41033200 +H 2.64014000 -0.51618000 -0.22479700 +H 0.88533500 -0.08035300 -0.47199800 +H 1.49690500 -0.50092000 1.18138200 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 3733.7594052313543 J/mol +""", +) + +entry( + index = 18, + label = "H + C2H6LiN-2 <=> C2H7N-4 + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.89074e+07,'cm^3/(mol*s)'), n=1.63253, Ea=(-67.2986,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9852422925798727,B=1.2991389460904967,E=1.413033851489418,L=7.445245509701895,A=0.5371087291175491,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [Li]NCC + [H] <=> [Li] + CCN +TS method summary for TS18 in [Li]NCC + [H] <=> [Li] + CCN: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +Li 4.96386900 0.59677000 -2.24670800 +C 1.28798200 -0.93517900 -1.41482700 +C 2.04070800 0.34605900 -1.78351100 +N 3.41953300 0.41063200 -1.30736000 +H 1.79730100 -1.80886900 -1.82862700 +H 0.26120100 -0.91416400 -1.79495900 +H 1.23888400 -1.05694700 -0.32722800 +H 2.04864400 0.45971700 -2.87498700 +H 1.48295900 1.21378300 -1.39663000 +H 4.25148700 -0.92956300 -2.05992500 +H 3.45414500 0.04969200 -0.35434500 + +1D rotors: +pivots: [1, 2], dihedral: [6, 1, 2, 3], rotor symmetry: 3, max scan energy: 14.10 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 11], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1260.011897897355 J/mol +""", +) + +entry( + index = 19, + label = "C4H10O2 + Li <=> C3H7LiO2 + CH3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(62816.3,'cm^3/(mol*s)'), n=2.80799, Ea=(51.0438,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: COCCOC + [Li] <=> [Li]OCCOC + [CH3] +TS method summary for TS8 in COCCOC + [Li] <=> [Li]OCCOC + [CH3]: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 1 + +Optimized TS geometry: +Li 3.39566800 -2.31746100 -6.27790800 +C 6.61867600 1.61571200 -3.37584500 +O 6.51399400 1.21245700 -4.72654400 +C 5.55433000 0.18656100 -4.92836400 +C 5.53861300 -0.15531900 -6.41417600 +O 4.59984900 -1.17164200 -6.66983100 +C 4.61304200 -1.56339100 -8.51793500 +H 7.37522700 2.39972300 -3.32963700 +H 6.92765900 0.78165200 -2.72975800 +H 5.66584700 2.01521300 -3.00024800 +H 4.55644800 0.52370000 -4.61045200 +H 5.81471700 -0.70639700 -4.34072100 +H 6.54752300 -0.47222600 -6.71292000 +H 5.29389200 0.75333700 -6.98165600 +H 3.88299800 -2.34830900 -8.69194200 +H 5.64580400 -1.86472100 -8.62906800 +H 4.34337200 -0.59145000 -8.90826500 + +1D rotors: +pivots: [2, 3], dihedral: [8, 2, 3, 4], rotor symmetry: 3, max scan energy: 9.81 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 28.73 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Another conformer for TS8 exists which is 32.05 kJ/mol lower.Two consecutive points are inconsistent by more than 13.53 kJ/molAnother conformer for TS8 exists which is 32.05 kJ/mol lower. But unable to propose troubleshooting methods. +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 1], invalidation reason: Two consecutive points are inconsistent by more than 6.99 kJ/molTwo consecutive points are inconsistent by more than 6.99 kJ/molTwo consecutive points are inconsistent by more than 6.85 kJ/mol +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +""", +) + From 92ddb032c8497eeddb9634d7a6dd8ae862e6f831 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Wed, 10 May 2023 12:43:23 -0700 Subject: [PATCH 56/81] add Yunsie's reaction solvation data --- .../dictionary.txt | 4262 +++++ .../Chung_solvation_corrections/reactions.py | 14231 ++++++++++++++++ 2 files changed, 18493 insertions(+) create mode 100644 input/kinetics/libraries/Chung_solvation_corrections/dictionary.txt create mode 100644 input/kinetics/libraries/Chung_solvation_corrections/reactions.py diff --git a/input/kinetics/libraries/Chung_solvation_corrections/dictionary.txt b/input/kinetics/libraries/Chung_solvation_corrections/dictionary.txt new file mode 100644 index 0000000000..4d3e2110f5 --- /dev/null +++ b/input/kinetics/libraries/Chung_solvation_corrections/dictionary.txt @@ -0,0 +1,4262 @@ +C=C=[C]C +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,D} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +[CH2]C=C=C +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C=[C]C +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +[CH]=CC +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +CC(=O)C(C)O[O] +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {7,D} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {2,D} {4,S} {6,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +[CH2]C(OO)C(C)=O +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {14,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {3,D} {4,S} {5,S} +7 C u1 p0 c0 {4,S} {12,S} {13,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {2,S} + +CC(C)(C)O[O] +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +[CH2]C(C)(C)OO +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {15,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u1 p0 c0 {3,S} {13,S} {14,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +CC(C)(C=O)CO[O] +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {8,D} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +8 C u0 p0 c0 {2,D} {4,S} {17,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} + +CC(C)([C]=O)COO +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {17,S} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +8 C u1 p0 c0 {3,D} {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {2,S} + +CC(C)(C=O)O[O] +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {7,D} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {2,D} {4,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +CC(C)([C]=O)OO +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {14,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u1 p0 c0 {3,D} {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +[CH2]C(C)(C=O)OO +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {14,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u1 p0 c0 {4,S} {11,S} {12,S} +7 C u0 p0 c0 {3,D} {4,S} {13,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {2,S} + +CC(C)(CO)O[O] +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {16,S} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} + +CC(C)([CH]O)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {7,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u1 p0 c0 {2,S} {4,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +[CH2]C(C)(CO)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u1 p0 c0 {4,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +CC(C)(COO)O[O] +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {1,S} {17,S} +4 O u1 p2 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +7 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {3,S} + +[CH2]C(C)(COO)OO +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {6,S} +3 O u0 p2 c0 {2,S} {16,S} +4 O u0 p2 c0 {1,S} {17,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +7 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +8 C u1 p0 c0 {5,S} {14,S} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} + +CC(C)(CO[O])OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,S} {17,S} +4 O u1 p2 c0 {2,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +7 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {3,S} + +CC(C)(O)CO[O] +multiplicity 2 +1 O u0 p2 c0 {4,S} {16,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {1,S} + +[CH2]C(C)(O)COO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u1 p0 c0 {4,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +CC(C)C(O)O[O] +multiplicity 2 +1 O u0 p2 c0 {5,S} {16,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {4,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {1,S} + +C[C](C)C(O)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +7 C u1 p0 c0 {4,S} {5,S} {6,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +[CH2]C(C)C(O)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {4,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u1 p0 c0 {4,S} {13,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +CC(C)CO[O] +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C[C](C)COO +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {15,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +6 C u1 p0 c0 {3,S} {4,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {2,S} + +[CH2]C(C)COO +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {15,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u1 p0 c0 {3,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +CC(C)O[O] +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C[C](C)OO +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {12,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u1 p0 c0 {1,S} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} + +[CH2]C(C)OO +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u1 p0 c0 {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +CC(CCO)O[O] +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,S} {16,S} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} + +CC(C[CH]O)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {7,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +5 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u1 p0 c0 {2,S} {5,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +CC([CH]CO)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +7 C u1 p0 c0 {4,S} {6,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +CC(CO)CO[O] +multiplicity 2 +1 O u0 p2 c0 {5,S} {16,S} +2 O u0 p2 c0 {3,S} {6,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {1,S} + +CC([CH]O)COO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {7,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u1 p0 c0 {2,S} {4,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +C[C](CO)COO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +7 C u1 p0 c0 {4,S} {5,S} {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +[CH2]C(CO)COO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {6,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +7 C u1 p0 c0 {4,S} {13,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +CC(CO[O])COO +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {17,S} +4 O u1 p2 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +7 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {3,S} + +C[C](COO)COO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,S} {16,S} +4 O u0 p2 c0 {2,S} {17,S} +5 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +7 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +8 C u1 p0 c0 {5,S} {6,S} {7,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} + +[CH2]C(COO)COO +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {16,S} +4 O u0 p2 c0 {2,S} {17,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +7 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +8 C u1 p0 c0 {5,S} {14,S} {15,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} + +CC(CO[O])OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,S} {14,S} +4 O u1 p2 c0 {2,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +7 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} + +[CH2]C(COO)OO +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {6,S} +3 O u0 p2 c0 {2,S} {13,S} +4 O u0 p2 c0 {1,S} {14,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +7 C u1 p0 c0 {5,S} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} + +CC(O)C(C)O[O] +multiplicity 2 +1 O u0 p2 c0 {4,S} {16,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {1,S} + +C[C](O)C(C)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {7,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +7 C u1 p0 c0 {2,S} {4,S} {6,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +[CH2]C(O)C(C)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u1 p0 c0 {5,S} {13,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +[CH2]C(OO)C(C)O +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u1 p0 c0 {5,S} {13,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +CC(O)CCO[O] +multiplicity 2 +1 O u0 p2 c0 {4,S} {16,S} +2 O u0 p2 c0 {3,S} {6,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {1,S} + +CC(O)[CH]COO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +7 C u1 p0 c0 {4,S} {5,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +C[C](O)CCOO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {7,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +7 C u1 p0 c0 {2,S} {4,S} {6,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +[CH2]C(O)CCOO +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {5,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +7 C u1 p0 c0 {5,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +CCC(C)(O)O[O] +multiplicity 2 +1 O u0 p2 c0 {4,S} {16,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +C[CH]C(C)(O)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 C u1 p0 c0 {4,S} {6,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +[CH2]C(O)(CC)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +5 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u1 p0 c0 {4,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +[CH2]CC(C)(O)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u1 p0 c0 {5,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +CCC(C)O[O] +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C[CH]C(C)OO +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {15,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 C u1 p0 c0 {3,S} {5,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +[CH2]C(CC)OO +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {15,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u1 p0 c0 {3,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +[CH2]CC(C)OO +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {15,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u1 p0 c0 {4,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +CCC(C)[O] +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +[CH2]CC(C)O +multiplicity 2 +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u1 p0 c0 {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +CCC(CO)O[O] +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,S} {16,S} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +5 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} + +CCC([CH]O)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {7,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} +5 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +7 C u1 p0 c0 {2,S} {4,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +C[CH]C(CO)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 C u1 p0 c0 {4,S} {6,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +[CH2]CC(CO)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +5 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +7 C u1 p0 c0 {5,S} {13,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +CCC(O)CO[O] +multiplicity 2 +1 O u0 p2 c0 {4,S} {16,S} +2 O u0 p2 c0 {3,S} {6,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +5 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {1,S} + +CC[C](O)COO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {7,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u1 p0 c0 {2,S} {4,S} {5,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +C[CH]C(O)COO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 C u1 p0 c0 {4,S} {6,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +[CH2]CC(O)COO +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +5 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +7 C u1 p0 c0 {5,S} {13,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +CCCC(O)O[O] +multiplicity 2 +1 O u0 p2 c0 {6,S} {16,S} +2 O u0 p2 c0 {3,S} {6,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,S} {4,S} {12,S} +7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {1,S} + +CC[CH]C(O)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u1 p0 c0 {4,S} {5,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +C[CH]CC(O)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {4,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 C u1 p0 c0 {4,S} {6,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +[CH2]CCC(O)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {4,S} {12,S} +6 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} +7 C u1 p0 c0 {6,S} {13,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +CCCCO[O] +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +CC[CH]COO +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {15,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u1 p0 c0 {3,S} {4,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +C[CH]CCOO +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {15,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 C u1 p0 c0 {3,S} {5,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +[CH2]CCCOO +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {15,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 C u1 p0 c0 {4,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +CCCC[O] +multiplicity 2 +1 O u1 p2 c0 {5,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C[CH]CCO +multiplicity 2 +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +5 C u1 p0 c0 {2,S} {4,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +[CH2]CCCO +multiplicity 2 +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u1 p0 c0 {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +CCCO[O] +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C[CH]COO +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u1 p0 c0 {3,S} {4,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +[CH2]CCOO +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {12,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u1 p0 c0 {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +COCO[O] +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +[CH2]OCOO +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u1 p0 c0 {1,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} + +CO[C]=O +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u1 p0 c0 {1,S} {2,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +[CH2]OC=O +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 C u1 p0 c0 {1,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +C[CH]O +multiplicity 2 +1 O u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +[CH2]CO +multiplicity 2 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +[CH2]C(C)C +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {1,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C[C](C)C +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +[CH2]C=C +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CCC[CH]O +multiplicity 2 +1 O u0 p2 c0 {5,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u1 p0 c0 {1,S} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +[CH2]COO +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u1 p0 c0 {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +CCO[O] +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +[CH]=CC#C +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,T} +3 C u1 p0 c0 {1,D} {6,S} +4 C u0 p0 c0 {2,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +C#C[C]=C +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} + +[CH]=CC=C +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C=[C]C=C +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +[O]COC=O +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u1 p2 c0 {4,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {3,D} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +O=[C]OCO +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {8,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u1 p0 c0 {1,S} {3,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +[O]COO +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u1 p2 c0 {4,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +[O]OCO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +[O]OCC=O +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,D} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +O=[C]COO +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {8,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u1 p0 c0 {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +[O]OCCCCO +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {7,S} {16,S} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +7 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} + +OCC[CH]COO +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {5,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +7 C u1 p0 c0 {4,S} {6,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +OC[CH]CCOO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {6,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +7 C u1 p0 c0 {4,S} {6,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +O[CH]CCCOO +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {7,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +7 C u1 p0 c0 {2,S} {5,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +[CH]=CCC +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u1 p0 c0 {3,D} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +C#C +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +[CH3] +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +[C]#C +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +[CH]=C +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +[H] +multiplicity 2 +1 H u1 p0 c0 + +[CH]=CO +multiplicity 2 +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u1 p0 c0 {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} + +[OH] +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C#CC#C +1 C u0 p0 c0 {2,S} {3,T} +2 C u0 p0 c0 {1,S} {4,T} +3 C u0 p0 c0 {1,T} {5,S} +4 C u0 p0 c0 {2,T} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +C[C]=CC +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} + +C#CC +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +C#CC=C +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} + +[CH2]C(C)(C)C=O +multiplicity 2 +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u1 p0 c0 {2,S} {13,S} {14,S} +6 C u0 p0 c0 {1,D} {2,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + +C=C(C)C +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +[CH]=O +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +C[C](C)CO +multiplicity 2 +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u1 p0 c0 {2,S} {3,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {1,S} + +[CH2]C(C)(C)O +multiplicity 2 +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u1 p0 c0 {2,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +[O]O +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C=C(C)C=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {3,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C[C](C)C=O +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {2,S} {3,S} {5,S} +5 C u0 p0 c0 {1,D} {4,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} + +C=C(C)CO +1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +[CH2]C(C)CO +multiplicity 2 +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u1 p0 c0 {2,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C=C(C)COO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {14,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +C=C(C)O +1 O u0 p2 c0 {3,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C[C](C)O +multiplicity 2 +1 O u0 p2 c0 {4,S} {11,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} + +[CH2]C(C)O +multiplicity 2 +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u1 p0 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +CC[C](C)O +multiplicity 2 +1 O u0 p2 c0 {5,S} {14,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u1 p0 c0 {1,S} {2,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {1,S} + +C=C(O)CC +1 O u0 p2 c0 {4,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +[CH2]CC(C)=O +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u1 p0 c0 {2,S} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C=C +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C[C]=O +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +[CH2]CCC=O +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u1 p0 c0 {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +[CH2]C=O +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +[CH2]CC=C +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +[CH2]CC=O +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {2,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +[CH2]C(=C)CO +multiplicity 2 +1 O u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u1 p0 c0 {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +C=C=C +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +[CH2]O +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +C=[C]CC +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,D} {10,S} {11,S} +4 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +[CH2]C(=C)C +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u1 p0 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C=[C]CO +multiplicity 2 +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {4,D} {7,S} {8,S} +4 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +[CH2]C(=O)CC +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 C u1 p0 c0 {4,S} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C=C=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +[CH2]C(C)=O +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u1 p0 c0 {3,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C[CH]C(C)=O +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {2,S} {5,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +C=CC(C)=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C=CC(C)O +1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +C=CC +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C[CH]CC +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {3,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +C[CH]CC=O +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u1 p0 c0 {2,S} {3,S} {11,S} +5 C u0 p0 c0 {1,D} {2,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +[CH2]C(C)C=O +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u1 p0 c0 {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {2,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C[CH]CO +multiplicity 2 +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u1 p0 c0 {2,S} {3,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +C=C[CH]C +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C=CC=C +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C[CH]C=CO +multiplicity 2 +1 O u0 p2 c0 {5,S} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {2,S} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {1,S} {4,D} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +C=CC=CO +1 O u0 p2 c0 {4,S} {11,S} +2 C u0 p0 c0 {3,S} {4,D} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 C u0 p0 c0 {3,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} + +C=CC(C)[O] +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C=CC=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +CC[CH]C=O +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u1 p0 c0 {2,S} {5,S} {11,S} +5 C u0 p0 c0 {1,D} {4,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C=CC[O] +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C=CCC +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +[CH2]CCC +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +CC[CH]CO +multiplicity 2 +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 C u1 p0 c0 {2,S} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C=CCCO +1 O u0 p2 c0 {3,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +[CH2]C(CCO)OO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,S} {15,S} +3 O u0 p2 c0 {1,S} {16,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +7 C u1 p0 c0 {4,S} {13,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} + +C=CCO +1 O u0 p2 c0 {2,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C=CCOO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +[CH2]OO +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {6,S} +3 C u1 p0 c0 {1,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +OOC[CH]COO +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,S} {13,S} +4 O u0 p2 c0 {2,S} {14,S} +5 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +7 C u1 p0 c0 {5,S} {6,S} {12,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} + +C=CO +1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +[CH2]C(O)CC +multiplicity 2 +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u1 p0 c0 {2,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C=COO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +CCC(O)C[O] +multiplicity 2 +1 O u0 p2 c0 {3,S} {15,S} +2 O u1 p2 c0 {5,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +C=O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CC[CH]O +multiplicity 2 +1 O u0 p2 c0 {4,S} {11,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u1 p0 c0 {1,S} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +CC(C[O])CO +multiplicity 2 +1 O u0 p2 c0 {4,S} {15,S} +2 O u1 p2 c0 {6,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} + +[CH2]OC +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C[O] +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CC(C)=C=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CC(C)[CH]O +multiplicity 2 +1 O u0 p2 c0 {5,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u1 p0 c0 {1,S} {2,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +CC(C)=CO +1 O u0 p2 c0 {5,S} {13,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +CC(C)([O])CO +multiplicity 2 +1 O u0 p2 c0 {4,S} {15,S} +2 O u1 p2 c0 {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} + +CC(C)=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +CC(C)(C)[O] +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +CC(C)([O])C=O +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,D} {3,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +CC(C)[O] +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +CC(C)C=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +CC=C(C)O +1 O u0 p2 c0 {4,S} {13,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +C[CH]C(C)O +multiplicity 2 +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +5 C u1 p0 c0 {2,S} {4,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +CC=C(C)[O] +multiplicity 2 +1 O u1 p2 c0 {5,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {1,S} {3,S} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +CC=C=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +CC=CC +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +CC=CC=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,D} {4,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +CC=CCO +1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} + +CC=CO +1 O u0 p2 c0 {4,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +CC([O])C(C)O +multiplicity 2 +1 O u0 p2 c0 {3,S} {15,S} +2 O u1 p2 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +CC=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CC([O])CCO +multiplicity 2 +1 O u0 p2 c0 {5,S} {15,S} +2 O u1 p2 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} + +CCC(C)=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +CCC=C=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +CCC=CO +1 O u0 p2 c0 {5,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +CCC([O])CO +multiplicity 2 +1 O u0 p2 c0 {5,S} {15,S} +2 O u1 p2 c0 {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} + +CCC=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +CCC[O] +multiplicity 2 +1 O u1 p2 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +CCCC=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +CCC[CH]OO +multiplicity 2 +1 O u0 p2 c0 {2,S} {6,S} +2 O u0 p2 c0 {1,S} {15,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u1 p0 c0 {1,S} {4,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +COC[O] +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u1 p2 c0 {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +COC=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +CC(C)C([O])O +multiplicity 2 +1 O u0 p2 c0 {4,S} {15,S} +2 O u1 p2 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} + +O=CO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} + +C[CH]C +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +CCCC([O])O +multiplicity 2 +1 O u0 p2 c0 {5,S} {15,S} +2 O u1 p2 c0 {5,S} +3 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} + +[CH2]CC +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +[O]CO +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 O u1 p2 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} + +O=C=O +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +C#C[CH2] +multiplicity 2 +1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +[CH]=C=C +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +[H][H] +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +[O] +multiplicity 3 +1 O u2 p2 c0 + +[C]=O +multiplicity 3 +1 O u0 p2 c0 {2,D} +2 C u2 p0 c0 {1,D} + +[O][O] +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +CC(=O)O[O] +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +CC(=O)OO +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +CC(C)OO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +CCC(C)OO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {16,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {2,S} + +CCCCOO +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {16,S} +3 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} + +CCOO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +CO[O] +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +COO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +[CH2] +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +OO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C1CO1 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +[CH]1CO1 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {1,S} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CO +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +[O]OC=O +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {1,S} {2,D} {5,S} +5 H u0 p0 c0 {4,S} + +O=COO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} + +C=C(C)[C]=O +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u1 p0 c0 {1,D} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C=C(C)C[O] +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C=C(O)[CH]C +multiplicity 2 +1 O u0 p2 c0 {4,S} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {2,S} {4,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +CC(C)(C)OO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {16,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} + +CCCOO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +C=C=CC +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +[CH]=C=O +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} + +CC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C=C[C]=O +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u1 p0 c0 {1,D} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C=C[O] +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CC(=O)CO[O] +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,D} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,D} {4,S} {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +CC(=O)COO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {3,D} {4,S} {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +CC(C)(C)O +1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +[CH2]C=CC +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u1 p0 c0 {3,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +CC[C]=O +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u1 p0 c0 {1,D} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +CCCC +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +CCC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CC(C)(CO)OO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {16,S} +3 O u0 p2 c0 {1,S} {17,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} + +CC(C)(O)COO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {16,S} +3 O u0 p2 c0 {1,S} {17,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} + +CC(C)C(O)OO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {16,S} +3 O u0 p2 c0 {1,S} {17,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {4,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} + +CC(C)C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +CC(C)[C]=O +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u1 p0 c0 {1,D} {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CC(C)CO +1 O u0 p2 c0 {3,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +CC(C)C[O] +multiplicity 2 +1 O u1 p2 c0 {5,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +CC(C)COO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {16,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} + +CC(CCO)OO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,S} {16,S} +3 O u0 p2 c0 {1,S} {17,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} + +CC(CO)COO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {6,S} {16,S} +3 O u0 p2 c0 {1,S} {17,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} + +CC(O)C(C)OO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {16,S} +3 O u0 p2 c0 {1,S} {17,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} + +CC(O)CCOO +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,S} {16,S} +3 O u0 p2 c0 {1,S} {17,S} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} + +[CH2]C(O)=CC +multiplicity 2 +1 O u0 p2 c0 {3,S} {12,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {9,S} +5 C u1 p0 c0 {3,S} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +CC=C[C]=O +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u1 p0 c0 {1,D} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +[CH2]C=CC=O +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,D} {4,S} {6,S} +3 C u0 p0 c0 {2,D} {5,S} {7,S} +4 C u1 p0 c0 {2,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +CCC(C)(O)OO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {16,S} +3 O u0 p2 c0 {1,S} {17,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} + +CCC(C)O +1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {1,S} + +CCC(CO)OO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,S} {16,S} +3 O u0 p2 c0 {1,S} {17,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +5 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} + +CCC(O)COO +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,S} {16,S} +3 O u0 p2 c0 {1,S} {17,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +5 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} + +CCCC(O)OO +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,S} {16,S} +3 O u0 p2 c0 {1,S} {17,S} +4 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,S} {4,S} {12,S} +7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} + +CCC[C]=O +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u1 p0 c0 {1,D} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CCCCO +1 O u0 p2 c0 {4,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +CCO +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +CC[O] +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +COC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +COCOO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} + +[O]C=O +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +O=CCCO +1 O u0 p2 c0 {4,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} + +O=[C]CCO +multiplicity 2 +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u1 p0 c0 {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +O=CCO +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +O=[C]CO +multiplicity 2 +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u1 p0 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +[C]=C +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u2 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +OCCCCOO +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {7,S} {16,S} +3 O u0 p2 c0 {1,S} {17,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +7 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} + +OCOO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/libraries/Chung_solvation_corrections/reactions.py b/input/kinetics/libraries/Chung_solvation_corrections/reactions.py new file mode 100644 index 0000000000..a5cfbd4eac --- /dev/null +++ b/input/kinetics/libraries/Chung_solvation_corrections/reactions.py @@ -0,0 +1,14231 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Chung_solvation_corrections" +shortDesc = "" +longDesc = """ + +""" +autoGenerated=False +entry( + index = 0, + label = "C=C=[C]C <=> [CH2]C=C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.18225719551578953,B_g=0.23224359362632196,E_g=-0.05993383061324438,L_g=-0.04663637846886752,A_g=-0.01853139968080746,K_g=0.006853978916754342,S_h=0.20374277006659913,B_h=0.41532180052037515,E_h=-0.05137185481135232,L_h=-0.04131446542762296,A_h=-0.3006807563715825,K_h=0.09903449750304937,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.055, MAE_h(kcal/mol): 0.038)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.055, MAE_h(kcal/mol): 0.038)"""), +) + +entry( + index = 1, + label = "C=[C]C <=> [CH]=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0158484517839817,B_g=0.025488005019844755,E_g=-0.03718741716010137,L_g=0.02194006299234839,A_g=-0.07499059285390045,K_g=-0.1339128201617843,S_h=-0.05441399518616842,B_h=0.1373727966844667,E_h=0.008488671214547088,L_h=0.005270599830103071,A_h=0.004464249369308443,K_h=-0.10271438778776666,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.02, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.034, MAE_h(kcal/mol): 0.026000000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.02, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.034, MAE_h(kcal/mol): 0.026000000000000002)"""), +) + +entry( + index = 2, + label = "CC(=O)C(C)O[O] <=> [CH2]C(OO)C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34153340289893214,B_g=-0.027745786310069714,E_g=0.30334171289220474,L_g=0.0010189337640950304,A_g=-0.07360513615308058,K_g=0.21242203320824316,S_h=-0.37186684114227914,B_h=-0.15127867690380678,E_h=0.20191748584170943,L_h=-0.008004860938070311,A_h=0.4886483792415448,K_h=0.19872873629220342,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.152, MAE_h(kcal/mol): 0.11)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.152, MAE_h(kcal/mol): 0.11)"""), +) + +entry( + index = 3, + label = "CC(C)(C)O[O] <=> [CH2]C(C)(C)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.41478667703275685,B_g=0.027034731812823544,E_g=0.010724461128568558,L_g=0.10030999732285178,A_g=-0.34450956914513775,K_g=-0.23700839180374478,S_h=-0.5361424213823485,B_h=0.17815213862447143,E_h=0.07208040073630528,L_h=0.11063861367975752,A_h=-0.26526731022522926,K_h=-0.3148651940228334,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.149, MAE_h(kcal/mol): 0.11599999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.149, MAE_h(kcal/mol): 0.11599999999999999)"""), +) + +entry( + index = 4, + label = "CC(C)(C=O)CO[O] <=> CC(C)([C]=O)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3722406945377385,B_g=-0.2605684861764169,E_g=-0.14155848862186426,L_g=0.1571063915977316,A_g=0.015569894352070826,K_g=-0.17797620761484348,S_h=-0.5124797005873933,B_h=-0.2102815392577701,E_h=-0.07646401505953425,L_h=0.19501219371381368,A_h=0.13241007612121247,K_h=-0.40619537939592676,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.107, MAE_h(kcal/mol): 0.086)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.107, MAE_h(kcal/mol): 0.086)"""), +) + +entry( + index = 5, + label = "CC(C)(C=O)O[O] <=> CC(C)([C]=O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8444761766727453,B_g=-0.43971023673004533,E_g=-0.37094320334173253,L_g=0.3106208584155598,A_g=0.21098526329628176,K_g=-1.036878727077078,S_h=-0.9481068718023241,B_h=-0.48361235409094566,E_h=-0.42646409779681,L_h=0.323346534778646,A_h=0.6689703336514272,K_h=-1.2615426263719305,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.163, MAE_h(kcal/mol): 0.127)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.163, MAE_h(kcal/mol): 0.127)"""), +) + +entry( + index = 6, + label = "CC(C)(C=O)O[O] <=> [CH2]C(C)(C=O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9367666521400579,B_g=-0.4182026708030323,E_g=-0.0978909459404679,L_g=0.2488910654123638,A_g=0.000659741286104696,K_g=-0.7614147487521641,S_h=-0.9716303138813239,B_h=-0.5988911481496395,E_h=-0.2080164275088106,L_h=0.24474935622737323,A_h=0.49877907321261916,K_h=-0.8840313320040891,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.159, MAE_g(kcal/mol): 0.121, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.209, MAE_h(kcal/mol): 0.165)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.159, MAE_g(kcal/mol): 0.121, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.209, MAE_h(kcal/mol): 0.165)"""), +) + +entry( + index = 7, + label = "CC(C)(CO)O[O] <=> CC(C)([CH]O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7427880531078083,B_g=1.9483186442894505,E_g=0.25290815679886797,L_g=-0.38738542228320855,A_g=0.35275633522144645,K_g=1.640190141843619,S_h=0.931114868455761,B_h=2.1795359736929427,E_h=0.1642755802400693,L_h=-0.3609224662516757,A_h=0.28308032495005603,K_h=1.9356369506787712,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28600000000000003, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.474, MAE_h(kcal/mol): 0.37799999999999995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28600000000000003, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.474, MAE_h(kcal/mol): 0.37799999999999995)"""), +) + +entry( + index = 8, + label = "CC(C)(CO)O[O] <=> [CH2]C(C)(CO)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12509427830418485,B_g=-0.868945247928495,E_g=0.44968699106769533,L_g=-0.05866566125217646,A_g=0.019777577665671887,K_g=-0.03003288943523266,S_h=0.45222332978983115,B_h=-1.3488923726521924,E_h=0.31243881218171504,L_h=-0.06368702548530665,A_h=0.3514075308142991,K_h=-0.16819737566302498,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.223, MAE_g(kcal/mol): 0.17300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.342, MAE_h(kcal/mol): 0.281)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.223, MAE_g(kcal/mol): 0.17300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.342, MAE_h(kcal/mol): 0.281)"""), +) + +entry( + index = 9, + label = "CC(C)(COO)O[O] <=> [CH2]C(C)(COO)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2632001208621012,B_g=2.467637662876129,E_g=-0.6657522622669833,L_g=-0.13989447448913353,A_g=-4.792969130339475,K_g=1.9121135085997714,S_h=-0.3198865582559636,B_h=2.874030964657887,E_h=-0.43924108737103756,L_h=-0.16374045675245102,A_h=-4.647811386478972,K_h=1.9237469466114174,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.761, MAE_g(kcal/mol): 1.3880000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.726, MAE_h(kcal/mol): 1.385)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.761, MAE_g(kcal/mol): 1.3880000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.726, MAE_h(kcal/mol): 1.385)"""), +) + +entry( + index = 10, + label = "CC(C)(CO[O])OO <=> [CH2]C(C)(COO)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07532779395568728,B_g=3.0308368074475047,E_g=-0.2026945144675661,L_g=-0.24988800780025536,A_g=-0.09602167896317125,K_g=1.2546300037853004,S_h=-0.2955274438812313,B_h=5.617792347145035,E_h=-0.11597518763847105,L_h=-0.38130114153357636,A_h=-0.8727497560116988,K_h=2.1664144525581936,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7759999999999999, MAE_h(kcal/mol): 0.609)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7759999999999999, MAE_h(kcal/mol): 0.609)"""), +) + +entry( + index = 11, + label = "CC(C)(O)CO[O] <=> [CH2]C(C)(O)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2899636257017484,B_g=2.4156940322834854,E_g=-0.056737750605003856,L_g=-0.26141881938961853,A_g=-0.615208749292629,K_g=1.036387586341867,S_h=-0.04294915772541571,B_h=4.855204724995351,E_h=0.15840388279373752,L_h=-0.4268232902748003,A_h=-1.989010020724641,K_h=1.7302521578556447,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6859999999999999, MAE_h(kcal/mol): 0.53)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6859999999999999, MAE_h(kcal/mol): 0.53)"""), +) + +entry( + index = 12, + label = "CC(C)C(O)O[O] <=> C[C](C)C(O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2464866749474489,B_g=1.96295757038224,E_g=0.3166025127429091,L_g=-0.34249369299315113,A_g=0.4845653137264302,K_g=1.3516632860538322,S_h=-0.22343238222745707,B_h=2.855030415618072,E_h=0.211652335041121,L_h=-0.32841921222291764,A_h=0.30784261455518563,K_h=2.054045850617095,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28800000000000003, MAE_g(kcal/mol): 0.243, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.684, MAE_h(kcal/mol): 0.56)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28800000000000003, MAE_g(kcal/mol): 0.243, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.684, MAE_h(kcal/mol): 0.56)"""), +) + +entry( + index = 13, + label = "CC(C)C(O)O[O] <=> [CH2]C(C)C(O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06082814657885297,B_g=1.8026990815286748,E_g=0.14643324368030453,L_g=-0.2065723271381148,A_g=0.39920212176321707,K_g=1.170813538615066,S_h=-0.6100774281784814,B_h=2.750131551127425,E_h=-0.005827714693924815,L_h=-0.12267522692180097,A_h=0.2090133698967022,K_h=1.4534100532886451,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.233, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.605, MAE_h(kcal/mol): 0.493)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.233, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.605, MAE_h(kcal/mol): 0.493)"""), +) + +entry( + index = 14, + label = "CC(C)CO[O] <=> C[C](C)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.44737056610759435,B_g=-0.049766484348497564,E_g=0.20257722712781415,L_g=-0.15925421600693912,A_g=0.31411015677318027,K_g=0.4712825224995223,S_h=0.5722009478973373,B_h=-0.2697462205120067,E_h=0.18734453387753014,L_h=-0.17521995513067276,A_h=0.2626136841633415,K_h=0.6008263892555467,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19399999999999998, MAE_h(kcal/mol): 0.157)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19399999999999998, MAE_h(kcal/mol): 0.157)"""), +) + +entry( + index = 15, + label = "CC(C)CO[O] <=> [CH2]C(C)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2515300305567826,B_g=-0.022218620424259265,E_g=0.08438824095152511,L_g=-0.08235037342333507,A_g=0.21624120220891588,K_g=0.5248681758486927,S_h=0.33003924360324144,B_h=-0.16222305179441024,E_h=0.03348553549918057,L_h=-0.060754841991508,A_h=0.10992755918251133,K_h=0.3665742499359726,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.098, MAE_h(kcal/mol): 0.08)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.098, MAE_h(kcal/mol): 0.08)"""), +) + +entry( + index = 16, + label = "CC(C)O[O] <=> C[C](C)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5347862865164665,B_g=0.08700521471974042,E_g=0.12193485058961682,L_g=-0.16961948465751736,A_g=0.1448058818412463,K_g=0.36141360698688696,S_h=0.6358953038413785,B_h=0.011758055810132584,E_h=0.13836973907235822,L_h=-0.16855656814101533,A_h=-0.16267754023594902,K_h=0.5529584937192837,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.10099999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.10099999999999999)"""), +) + +entry( + index = 17, + label = "CC(C)O[O] <=> [CH2]C(C)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5561838955624622,B_g=0.013898549760605597,E_g=-0.03870482211814216,L_g=0.15511250682194852,A_g=-0.34493473575173855,K_g=-0.3573378719305068,S_h=-0.7176885624008917,B_h=0.2165857337694372,E_h=0.001634692297792747,L_h=0.18557056286378198,A_h=-0.19370004160033877,K_h=-0.4952531225613263,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.154)"""), +) + +entry( + index = 18, + label = "CC(CCO)O[O] <=> CC(C[CH]O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.0334260810131304,B_g=2.107316294240682,E_g=-0.14578816331166883,L_g=-0.34935500236864003,A_g=-1.0572060891478374,K_g=1.130737920713573,S_h=0.8804467376829203,B_h=4.783204959305126,E_h=0.3022421440820302,L_h=-0.6165942059934488,A_h=-2.9507955285255356,K_h=2.0970389910949176,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.307, MAE_g(kcal/mol): 0.228, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.758, MAE_h(kcal/mol): 0.551)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.307, MAE_g(kcal/mol): 0.228, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.758, MAE_h(kcal/mol): 0.551)"""), +) + +entry( + index = 19, + label = "CC(CCO)O[O] <=> CC([CH]CO)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25386844689308696,B_g=1.264929298307268,E_g=2.349749225507954,L_g=-0.49528244439626423,A_g=-2.3108684723801844,K_g=0.7818300763277373,S_h=-0.2389949461207934,B_h=2.692638763272768,E_h=2.6121723177441987,L_h=-0.6886013021424092,A_h=-3.022311483939285,K_h=1.290256033234954,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.991, MAE_g(kcal/mol): 0.578, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.0170000000000001, MAE_h(kcal/mol): 0.647)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.991, MAE_g(kcal/mol): 0.578, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.0170000000000001, MAE_h(kcal/mol): 0.647)"""), +) + +entry( + index = 20, + label = "CC(CO)CO[O] <=> CC([CH]O)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4565629613606531,B_g=3.586177700255499,E_g=0.03942320707412283,L_g=-0.41776284327896246,A_g=-0.6093003995526247,K_g=1.9130151550241146,S_h=0.060051117952996336,B_h=6.351285378577501,E_h=0.264717525820142,L_h=-0.5921984393250441,A_h=-2.044736168024284,K_h=2.911181729524316,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.318, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.871, MAE_h(kcal/mol): 0.698)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.318, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.871, MAE_h(kcal/mol): 0.698)"""), +) + +entry( + index = 21, + label = "CC(CO)CO[O] <=> C[C](CO)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9808227091343826,B_g=1.2388035433775224,E_g=-0.044906390207526306,L_g=-0.3184351274265333,A_g=-0.2020201122639924,K_g=0.7115383075226491,S_h=1.0933452507089059,B_h=3.060913679635144,E_h=0.1900787949854974,L_h=-0.5664831900844299,A_h=-1.5053390229638195,K_h=1.6705895542155769,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.191, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.44299999999999995, MAE_h(kcal/mol): 0.305)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.191, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.44299999999999995, MAE_h(kcal/mol): 0.305)"""), +) + +entry( + index = 22, + label = "CC(CO)CO[O] <=> [CH2]C(CO)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09045053032495383,B_g=2.5869408787800614,E_g=-0.014081811228968009,L_g=-0.23669318207816145,A_g=-0.39453261954934277,K_g=1.1316249062204469,S_h=-0.48032097811915664,B_h=5.130456120016964,E_h=0.1939932599497186,L_h=-0.3565461823871812,A_h=-1.5162174237258121,K_h=1.8721844998729684,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.687, MAE_h(kcal/mol): 0.5329999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.687, MAE_h(kcal/mol): 0.5329999999999999)"""), +) + +entry( + index = 23, + label = "CC(CO[O])COO <=> C[C](COO)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.32234226193202,B_g=0.1768253255935275,E_g=0.08800215710763196,L_g=-0.09864598319012104,A_g=-0.0028515484477191857,K_g=0.20210074731007188,S_h=0.3318571973693966,B_h=0.2127519038512955,E_h=0.16100619564448382,L_h=-0.09209988354021556,A_h=-0.18282164083834576,K_h=0.24835594192474555,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.091, MAE_h(kcal/mol): 0.068)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.091, MAE_h(kcal/mol): 0.068)"""), +) + +entry( + index = 24, + label = "CC(CO[O])COO <=> [CH2]C(COO)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15223896699802586,B_g=3.2346455516427137,E_g=-0.1818320289091887,L_g=-0.21877754093105167,A_g=-0.30485911785024555,K_g=0.8304969918660603,S_h=-0.636965550816615,B_h=5.871814733671547,E_h=-0.08196185911040672,L_h=-0.33119745608329193,A_h=-1.0150852732594198,K_h=1.5318093094540866,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37, MAE_g(kcal/mol): 0.29, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.826, MAE_h(kcal/mol): 0.645)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37, MAE_g(kcal/mol): 0.29, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.826, MAE_h(kcal/mol): 0.645)"""), +) + +entry( + index = 25, + label = "CC(CO[O])OO <=> [CH2]C(COO)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10333014632146438,B_g=2.9301676176466622,E_g=-0.27098506803813666,L_g=-0.1928936911395441,A_g=-0.2758744840140459,K_g=0.8381133384912023,S_h=-0.5021730756066911,B_h=5.515891640276797,E_h=-0.1595107820626465,L_h=-0.3166318345778471,A_h=-1.0221811573144124,K_h=1.514384809042188,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.815, MAE_h(kcal/mol): 0.634)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.815, MAE_h(kcal/mol): 0.634)"""), +) + +entry( + index = 26, + label = "CC(O)C(C)O[O] <=> C[C](O)C(C)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7387196485101625,B_g=3.485831050638975,E_g=-0.07025511651141562,L_g=-0.4411836589356792,A_g=-0.596787306492839,K_g=1.4635773995533923,S_h=0.4354145879116304,B_h=6.332981223117463,E_h=0.19712336582934864,L_h=-0.6508127873660792,A_h=-2.1172857181195974,K_h=2.621819201438796,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.406, MAE_g(kcal/mol): 0.326, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.887, MAE_h(kcal/mol): 0.703)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.406, MAE_g(kcal/mol): 0.326, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.887, MAE_h(kcal/mol): 0.703)"""), +) + +entry( + index = 27, + label = "CC(O)C(C)O[O] <=> [CH2]C(O)C(C)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.44910788482767006,B_g=2.4736779608733537,E_g=-0.17810082541332992,L_g=-0.2710290507905436,A_g=-0.6510840143392554,K_g=1.1409712411069302,S_h=0.1824624483603554,B_h=4.99218900736689,E_h=0.05789596308505432,L_h=-0.4648903624830412,A_h=-2.1884864638077635,K_h=1.9988914790987424,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.524)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.524)"""), +) + +entry( + index = 28, + label = "CC(O)C(C)O[O] <=> [CH2]C(OO)C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7293659831649449,B_g=1.1736650870627852,E_g=-0.20133837960168424,L_g=-0.22610799966554831,A_g=-0.3674465745253777,K_g=0.23016907380445942,S_h=0.7927231380071992,B_h=3.1764710311257485,E_h=0.07213904440618125,L_h=-0.49567828916792706,A_h=-1.3258674017671384,K_h=1.0910361562075392,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22399999999999998, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.556, MAE_h(kcal/mol): 0.39799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22399999999999998, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.556, MAE_h(kcal/mol): 0.39799999999999996)"""), +) + +entry( + index = 29, + label = "CC(O)CCO[O] <=> CC(O)[CH]COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.20294375006453896,B_g=0.10589580687853818,E_g=-0.05308718215522454,L_g=0.06834919724044651,A_g=-0.03238596668900608,K_g=-0.054216072800337016,S_h=-0.38663771549228976,B_h=0.2962824811308845,E_h=0.020891807393315375,L_h=0.10072783347071809,A_h=-0.13463120511776494,K_h=-0.056855037944755805,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.127, MAE_h(kcal/mol): 0.09300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.127, MAE_h(kcal/mol): 0.09300000000000001)"""), +) + +entry( + index = 30, + label = "CC(O)CCO[O] <=> C[C](O)CCOO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5753163928594984,B_g=0.9308436414825846,E_g=-0.0,L_g=-0.1827776580859388,A_g=-0.10022203181803782,K_g=0.9445589297748278,S_h=0.5951306228188428,B_h=1.4308175794689266,E_h=0.0778934545127611,L_h=-0.18493281295388078,A_h=-0.9586334105450612,K_h=1.097010480076154,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.106, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28, MAE_h(kcal/mol): 0.225)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.106, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28, MAE_h(kcal/mol): 0.225)"""), +) + +entry( + index = 31, + label = "CC(O)CCO[O] <=> [CH2]C(O)CCOO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.003716542578389787,B_g=-2.0218284844789824,E_g=-0.02968102741597682,L_g=0.19106840691465446,A_g=0.5886065145451408,K_g=-0.37041541031284886,S_h=0.3535700161409756,B_h=-4.171316907819223,E_h=-0.1722657802606706,L_h=0.4063346581118823,A_h=1.0080553633330374,K_h=-1.4042006838039693,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5720000000000001, MAE_h(kcal/mol): 0.441)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5720000000000001, MAE_h(kcal/mol): 0.441)"""), +) + +entry( + index = 32, + label = "CCC(C)(O)O[O] <=> C[CH]C(C)(O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5818258402157314,B_g=0.23449404445781244,E_g=0.2822299917368544,L_g=-0.1989999632653798,A_g=-0.5176916567476204,K_g=0.9924708080634977,S_h=0.8282392105758354,B_h=-0.0014587612881648278,E_h=0.40687711205823507,L_h=-0.21212148440012873,A_h=-0.4975915388976307,K_h=1.0371939368026617,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.154)"""), +) + +entry( + index = 33, + label = "CCC(C)(O)O[O] <=> [CH2]C(O)(CC)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11390066781660851,B_g=2.3572189629584064,E_g=0.11541074231591482,L_g=-0.26059047755262044,A_g=-0.6919219999491362,K_g=1.466502252588456,S_h=-0.11879008379251776,B_h=3.2559991779363027,E_h=0.08159533617368189,L_h=-0.2163218372549953,A_h=-0.9883510902547105,K_h=1.7841383600129295,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5539999999999999, MAE_h(kcal/mol): 0.46)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5539999999999999, MAE_h(kcal/mol): 0.46)"""), +) + +entry( + index = 34, + label = "CCC(C)(O)O[O] <=> [CH2]CC(C)(O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2936508464452002,B_g=0.9688667309384186,E_g=0.12728608546579936,L_g=-0.20830231539945598,A_g=0.583739089945435,K_g=1.0634223181546905,S_h=0.252761547624178,B_h=1.1586889598682086,E_h=-0.06436875814761484,L_h=-0.15629271067820247,A_h=0.4685262700153516,K_h=1.2132715556052702,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.182, MAE_g(kcal/mol): 0.138, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.387, MAE_h(kcal/mol): 0.32)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.182, MAE_g(kcal/mol): 0.138, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.387, MAE_h(kcal/mol): 0.32)"""), +) + +entry( + index = 35, + label = "CCC(C)O[O] <=> C[CH]C(C)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5289732327400108,B_g=0.04067671551772176,E_g=-0.030531360629178432,L_g=0.13403010750153624,A_g=-0.38244469309615775,K_g=-0.4766557487519083,S_h=-0.6691242732848516,B_h=0.22555088480172658,E_h=0.0071618581836032005,L_h=0.1340667597952087,A_h=-0.2196352046029878,K_h=-0.631357749884725,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.168, MAE_h(kcal/mol): 0.139)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.168, MAE_h(kcal/mol): 0.139)"""), +) + +entry( + index = 36, + label = "CCC(C)O[O] <=> [CH2]C(CC)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5200300730839249,B_g=0.05456793481959285,E_g=-0.05882693134433539,L_g=0.14679976661702934,A_g=-0.3369152138961993,K_g=-0.4075295228856052,S_h=-0.6806257630392768,B_h=0.27769243778020103,E_h=-0.006223559465587633,L_h=0.16783085272630016,A_h=-0.21640980275980926,K_h=-0.5533909907846191,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19, MAE_h(kcal/mol): 0.153)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19, MAE_h(kcal/mol): 0.153)"""), +) + +entry( + index = 37, + label = "CCC(C)O[O] <=> [CH2]CC(C)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.33973744050898047,B_g=0.02811230924679455,E_g=0.07372242349283253,L_g=-0.10874002486752289,A_g=0.27701070511789283,K_g=0.5506860515115898,S_h=0.44353673618945266,B_h=-0.13450658731927853,E_h=0.02331085877569926,L_h=-0.08543649655055813,A_h=0.1499811857078009,K_h=0.41653865667030154,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.102, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.10300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.102, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.10300000000000001)"""), +) + +entry( + index = 38, + label = "CCC(C)[O] <=> [CH2]CC(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.009734849199411515,B_g=0.007557702955266017,E_g=0.08893312536691303,L_g=-0.02663155658242623,A_g=0.4791920874740441,K_g=0.3012378712354042,S_h=-0.021661505560437517,B_h=-0.049773814807232065,E_h=0.07697714717094903,L_h=0.0071618581836032005,A_h=0.9089548917013777,K_h=0.2715201915257549,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.099, MAE_h(kcal/mol): 0.071)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.099, MAE_h(kcal/mol): 0.071)"""), +) + +entry( + index = 39, + label = "CCC(CO)O[O] <=> CCC([CH]O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.43833211048796006,B_g=4.890412918297139,E_g=0.06079149428518048,L_g=-0.5226177250172022,A_g=-0.7654465010561373,K_g=2.14979630260709,S_h=-0.035867934587891975,B_h=7.924262544284521,E_h=0.315759509988442,L_h=-0.6888285463631786,A_h=-1.8825644294410155,K_h=3.3172964738741633,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.46399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.121, MAE_h(kcal/mol): 0.9009999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.46399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.121, MAE_h(kcal/mol): 0.9009999999999999)"""), +) + +entry( + index = 40, + label = "CCC(CO)O[O] <=> C[CH]C(CO)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.19937381666083911,B_g=0.35110698200618473,E_g=0.14860305946571553,L_g=-0.013150842969686941,A_g=-0.407822741234985,K_g=-0.13548153833096657,S_h=-0.16357185620155762,B_h=0.9360555976428117,E_h=0.23082881509056413,L_h=-0.08388243929884484,A_h=-0.43901384315026815,K_h=0.04412936158166966,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.154, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.293, MAE_h(kcal/mol): 0.23199999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.154, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.293, MAE_h(kcal/mol): 0.23199999999999998)"""), +) + +entry( + index = 41, + label = "CCC(CO)O[O] <=> [CH2]CC(CO)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6163742922314139,B_g=1.2316416851939191,E_g=-0.12700019757515396,L_g=-0.2278966315967655,A_g=-0.06455201961597726,K_g=0.7214637486491575,S_h=0.5628472825521196,B_h=3.0656564864363633,E_h=0.02825158796274998,L_h=-0.39983987167311824,A_h=-1.0280675156782133,K_h=1.309520478789211,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.185, MAE_g(kcal/mol): 0.149, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.44299999999999995, MAE_h(kcal/mol): 0.305)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.185, MAE_g(kcal/mol): 0.149, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.44299999999999995, MAE_h(kcal/mol): 0.305)"""), +) + +entry( + index = 42, + label = "CCC(O)CO[O] <=> CC[C](O)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9332920146999065,B_g=1.939639381147806,E_g=-0.11717738287092849,L_g=-0.35714728000340995,A_g=-0.32838255992924514,K_g=0.9530256096131713,S_h=0.8108880147512818,B_h=4.42104364552732,E_h=0.16021450610115817,L_h=-0.6119760169907159,A_h=-1.5099572119665525,K_h=1.9687852850761645,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.273, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6579999999999999, MAE_h(kcal/mol): 0.467)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.273, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6579999999999999, MAE_h(kcal/mol): 0.467)"""), +) + +entry( + index = 43, + label = "CCC(O)CO[O] <=> C[CH]C(O)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4001330900224981,B_g=2.8316609131724966,E_g=-0.004200352854866565,L_g=-0.3549334814655919,A_g=-0.3338364212277107,K_g=1.528334672013935,S_h=0.09775166722451245,B_h=5.207074074709923,E_h=0.15599949232882263,L_h=-0.5313409709112531,A_h=-1.3904487432180537,K_h=2.3787411898028883,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.244, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.698, MAE_h(kcal/mol): 0.539)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.244, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.698, MAE_h(kcal/mol): 0.539)"""), +) + +entry( + index = 44, + label = "CCC(O)CO[O] <=> [CH2]CC(O)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3793292481339967,B_g=-0.08050309782224191,E_g=-0.011648098929115133,L_g=-0.10677546192667779,A_g=0.41996198089931147,K_g=0.5094228992951083,S_h=0.5623781331931118,B_h=-0.2188068627659897,E_h=-0.05274998105343769,L_h=-0.10067652025957662,A_h=0.3062299136335964,K_h=0.3797250929056596,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13, MAE_h(kcal/mol): 0.102)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13, MAE_h(kcal/mol): 0.102)"""), +) + +entry( + index = 45, + label = "CCCC(O)O[O] <=> CC[CH]C(O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08842732371423276,B_g=2.1364768590865095,E_g=0.23166448738629677,L_g=-0.24785747073079978,A_g=-0.7968501862747208,K_g=1.3853100916451715,S_h=-0.11822563846996152,B_h=2.850822732304471,E_h=0.3036056094066466,L_h=-0.20822901081211104,A_h=-0.9715936615876514,K_h=1.537776302863967,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.21, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48700000000000004, MAE_h(kcal/mol): 0.40299999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.21, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48700000000000004, MAE_h(kcal/mol): 0.40299999999999997)"""), +) + +entry( + index = 46, + label = "CCCC(O)O[O] <=> C[CH]CC(O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.264834813159894,B_g=0.8237089870779164,E_g=0.2445367729240728,L_g=-0.20897671760302972,A_g=0.7238241563616655,K_g=1.0517302364731682,S_h=0.1555889866396908,B_h=0.8434572429086503,E_h=0.138882871183773,L_h=-0.13500505851322428,A_h=0.847276411909323,K_h=1.0882212600534926,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.201, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39899999999999997, MAE_h(kcal/mol): 0.336)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.201, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39899999999999997, MAE_h(kcal/mol): 0.336)"""), +) + +entry( + index = 47, + label = "CCCC(O)O[O] <=> [CH2]CCC(O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.27959835705117014,B_g=-1.4795651300533292,E_g=0.32099345752487257,L_g=0.00037385339545932767,A_g=0.7877970697376174,K_g=0.40268408966210295,S_h=0.5938551229990403,B_h=-3.499099180948414,E_h=0.2111758552233787,L_h=0.2185356357928133,A_h=1.2685945276745165,K_h=-0.48493916712188956,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.231, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5770000000000001, MAE_h(kcal/mol): 0.44299999999999995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.231, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5770000000000001, MAE_h(kcal/mol): 0.44299999999999995)"""), +) + +entry( + index = 48, + label = "CCCCO[O] <=> CC[CH]COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6065514775271885,B_g=-0.05841642565520358,E_g=-0.050345590588522796,L_g=0.16669463162245318,A_g=-0.3223569228494889,K_g=-0.4911773875049462,S_h=-0.757382996448191,B_h=0.11632704965772689,E_h=-0.0318948259537948,L_h=0.17634151531705075,A_h=-0.10292697109106706,K_h=-0.6859476760805214,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14, MAE_g(kcal/mol): 0.109, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14, MAE_g(kcal/mol): 0.109, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.154)"""), +) + +entry( + index = 49, + label = "CCCCO[O] <=> C[CH]CCOO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.46884881019966945,B_g=-0.08352324682085452,E_g=0.15409357305785348,L_g=-0.16047107215686554,A_g=0.4585421852189672,K_g=0.7224533605783147,S_h=0.6114628848793012,B_h=-0.3706206631574147,E_h=0.06517510860840947,L_h=-0.13614861007580575,A_h=0.37341356793525793,K_h=0.590175232714323,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.149, MAE_g(kcal/mol): 0.107, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20800000000000002, MAE_h(kcal/mol): 0.16399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.149, MAE_g(kcal/mol): 0.107, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20800000000000002, MAE_h(kcal/mol): 0.16399999999999998)"""), +) + +entry( + index = 50, + label = "CCCCO[O] <=> [CH2]CCCOO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2948677025951266,B_g=-0.1512640159863378,E_g=0.0778934545127611,L_g=-0.08624284701135276,A_g=0.3497068643878959,K_g=0.6037659032080798,S_h=0.3815503771305492,B_h=-0.38525225879146996,E_h=0.02414653107143187,L_h=-0.04429796213256309,A_h=0.2087641342997293,K_h=0.32182912982060524,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.113, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.095)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.113, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.095)"""), +) + +entry( + index = 51, + label = "CCCC[O] <=> C[CH]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04470113736296039,B_g=-0.07650799781194124,E_g=0.16063967270775897,L_g=-0.02336950244557523,A_g=0.4927607665915975,K_g=0.27703269649409634,S_h=-0.14438071523464546,B_h=-0.1328499036452823,E_h=0.18941172324065822,L_h=0.002558330098339321,A_h=0.9423964444481513,K_h=0.2292161141689749,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.113, MAE_h(kcal/mol): 0.09)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.113, MAE_h(kcal/mol): 0.09)"""), +) + +entry( + index = 52, + label = "CCCC[O] <=> [CH2]CCCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.049810467100904546,B_g=-0.09109561069358953,E_g=0.11509553259033145,L_g=-0.008642610847971518,A_g=0.39573481478180017,K_g=0.3519133324669793,S_h=-0.15302332608261698,B_h=-0.1136954149720426,E_h=0.16875449052684674,L_h=0.033522187792853056,A_h=0.6469056528605924,K_h=0.1333850271329005,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.094, MAE_h(kcal/mol): 0.069)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.094, MAE_h(kcal/mol): 0.069)"""), +) + +entry( + index = 53, + label = "CCCO[O] <=> C[CH]COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6198122773778928,B_g=-0.05392285445095715,E_g=-0.04445190176598752,L_g=0.1677428872214862,A_g=-0.33421027462317,K_g=-0.46442854358276797,S_h=-0.7644422282095111,B_h=0.11300635185099991,E_h=-0.02996691530662219,L_h=0.1727275991609439,A_h=-0.11845288269073093,K_h=-0.6292539082279246,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.142, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18100000000000002, MAE_h(kcal/mol): 0.152)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.142, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18100000000000002, MAE_h(kcal/mol): 0.152)"""), +) + +entry( + index = 54, + label = "CCCO[O] <=> [CH2]CCOO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3435272876747152,B_g=-0.0221379853781798,E_g=0.10077181622312507,L_g=-0.10739122046037551,A_g=0.286342379086907,K_g=0.6934833876595838,S_h=0.42465347448938934,B_h=-0.17398843806327732,E_h=0.06240419520676974,L_h=-0.0642368098903939,A_h=0.13471184016384444,K_h=0.5418088659841144,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.115, MAE_h(kcal/mol): 0.096)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.115, MAE_h(kcal/mol): 0.096)"""), +) + +entry( + index = 55, + label = "COCO[O] <=> [CH2]OCOO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3024767187615341,B_g=0.06861309375488839,E_g=0.09410842923346763,L_g=-0.08844931509043623,A_g=0.14026099742585837,K_g=0.5691368161463177,S_h=0.31002709125806566,B_h=0.10102105182009793,E_h=0.11546938598579079,L_h=-0.061253313185453774,A_h=-0.017028655640235653,K_h=0.42022587741375333,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.077, MAE_h(kcal/mol): 0.061)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.077, MAE_h(kcal/mol): 0.061)"""), +) + +entry( + index = 56, + label = "CO[C]=O <=> [CH2]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16078628188244892,B_g=0.03152097255833547,E_g=0.10956836670452101,L_g=-0.05679639427487982,A_g=0.03391803256451587,K_g=0.2178978858829121,S_h=0.16780153089136218,B_h=0.006685378365860919,E_h=0.13581140897401894,L_h=-0.03918130193588444,A_h=-0.037671227436578136,K_h=0.3068530026260286,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.053, MAE_h(kcal/mol): 0.040999999999999995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.053, MAE_h(kcal/mol): 0.040999999999999995)"""), +) + +entry( + index = 57, + label = "C[CH]O <=> [CH2]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8917576355102486,B_g=0.4964040045826423,E_g=0.09748777071007057,L_g=-0.2443315200795069,A_g=-0.4714584535091503,K_g=0.18164876744082628,S_h=0.966689584694273,B_h=0.835686956650084,E_h=0.4945054157704076,L_h=-0.3535333638473031,A_h=-0.9902790009018833,K_h=0.4397615499411869,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.192, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35600000000000004, MAE_h(kcal/mol): 0.305)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.192, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35600000000000004, MAE_h(kcal/mol): 0.305)"""), +) + +entry( + index = 58, + label = "[CH2]C(C)C <=> C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11582124800504663,B_g=0.04318373240491961,E_g=-0.01707996885137713,L_g=-0.03273782870826192,A_g=0.023838651804583014,K_g=0.02133896537611967,S_h=0.16280948849316998,B_h=0.014353038202144387,E_h=-0.0038191690006727404,L_h=-0.04699557094685784,A_h=-0.0687890247645163,K_h=0.08899176903678899,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.042, MAE_h(kcal/mol): 0.034)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.042, MAE_h(kcal/mol): 0.034)"""), +) + +entry( + index = 59, + label = "[CH2]C=C <=> C=[C]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.30359827894791214,B_g=0.11450909589157172,E_g=0.028017013283246087,L_g=-0.09943034227471219,A_g=0.1152641331412249,K_g=0.18631826965470064,S_h=0.3684655082894727,B_h=0.09714323914954924,E_h=-0.022240611800462752,L_h=-0.07427953835665427,A_h=-0.17154006484595546,K_h=0.24964610266201695,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.073, MAE_h(kcal/mol): 0.063)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.073, MAE_h(kcal/mol): 0.063)"""), +) + +entry( + index = 60, + label = "[CH2]C=C <=> [CH]=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6666685696087953,B_g=0.5810708029660783,E_g=0.5044161959794471,L_g=-0.3691985541629224,A_g=3.252055391137143,K_g=1.4474503903374996,S_h=0.6111769969886559,B_h=0.5911355228085422,E_h=0.3913658613760401,L_h=-0.212656607887747,A_h=4.947150668902143,K_h=1.579002802786776,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.40299999999999997, MAE_g(kcal/mol): 0.3, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48200000000000004, MAE_h(kcal/mol): 0.377)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.40299999999999997, MAE_g(kcal/mol): 0.3, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48200000000000004, MAE_h(kcal/mol): 0.377)"""), +) + +entry( + index = 61, + label = "[CH2]CCCO <=> CCC[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5607141190603812,B_g=1.6936878296879756,E_g=-0.39843975405482934,L_g=-0.14711497634261272,A_g=-1.333754975365457,K_g=0.3012012189417317,S_h=0.4733423814039159,B_h=4.215629530869256,E_h=0.015100744993063043,L_h=-0.44289898627955143,A_h=-3.0609503319288165,K_h=1.070870064228939,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.253, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.752, MAE_h(kcal/mol): 0.58)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.253, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.752, MAE_h(kcal/mol): 0.58)"""), +) + +entry( + index = 62, + label = "[CH2]COO <=> CCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.297294084436245,B_g=-1.8839278947656317,E_g=0.3068676635434976,L_g=0.1905259529683017,A_g=0.11125437221345524,K_g=-0.6108251349694,S_h=-0.13088534070443716,B_h=-4.245823690396647,E_h=0.25102422890410236,L_h=0.4181366966744219,A_h=0.9558771580608905,K_h=-1.741709664857663,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.259, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.602, MAE_h(kcal/mol): 0.45799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.259, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.602, MAE_h(kcal/mol): 0.45799999999999996)"""), +) + +entry( + index = 63, + label = "[CH]=CC#C <=> C#C[C]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.01271834590435164,B_g=0.05961129042892653,E_g=-0.006868639834223335,L_g=0.0007623677083876488,A_g=-0.028566797688333336,K_g=0.023626068501282613,S_h=0.003225401843178514,B_h=0.129140691525627,E_h=-0.004127048267521598,L_h=-0.006348177264074074,A_h=-0.04706887553420281,K_h=0.07709443451070097,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.013000000000000001, MAE_g(kcal/mol): 0.011000000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.018000000000000002, MAE_h(kcal/mol): 0.015)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.013000000000000001, MAE_g(kcal/mol): 0.011000000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.018000000000000002, MAE_h(kcal/mol): 0.015)"""), +) + +entry( + index = 64, + label = "[CH]=CC=C <=> C=[C]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.051181262884255424,B_g=0.03248859311128903,E_g=-0.045360878649065094,L_g=-0.00618690717191515,A_g=0.061795767131806525,K_g=-0.031630929439352924,S_h=0.09673273346041743,B_h=0.04660705663392952,E_h=-0.07115676293575872,L_h=-0.005072677444271662,A_h=-0.11846754360819992,K_h=0.05691368161463178,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.024, MAE_h(kcal/mol): 0.017)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.024, MAE_h(kcal/mol): 0.017)"""), +) + +entry( + index = 65, + label = "[O]COC=O <=> O=[C]OCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7252022826037507,B_g=-0.10409251402985202,E_g=-0.07091485779752031,L_g=0.17117354190923062,A_g=-0.13644915888392012,K_g=-0.40052160433542644,S_h=-0.7700426986826667,B_h=-0.40358573608644605,E_h=-0.15917358096085965,L_h=0.21906342882169705,A_h=0.3528149788913224,K_h=-0.7002860533651968,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.146, MAE_h(kcal/mol): 0.122)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.146, MAE_h(kcal/mol): 0.122)"""), +) + +entry( + index = 66, + label = "[O]COO <=> [O]OCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1273512487782356,B_g=-2.37442354960827,E_g=0.28511086201951163,L_g=0.38103724501913444,A_g=0.04177628432789625,K_g=-0.9838941713441367,S_h=-0.7765814678738376,B_h=-5.451017080476502,E_h=0.053160486742569506,L_h=0.5760714301091515,A_h=1.364308327370839,K_h=-2.107983365985521,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.284, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.736, MAE_h(kcal/mol): 0.598)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.284, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.736, MAE_h(kcal/mol): 0.598)"""), +) + +entry( + index = 67, + label = "[O]OCC=O <=> O=[C]COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16425358886386582,B_g=0.05744147464351553,E_g=0.06891364256300274,L_g=0.014118463522640493,A_g=0.035039592750893855,K_g=0.09220250996249851,S_h=-0.20501826988640157,B_h=-0.014902822607231633,E_h=0.024359114374732278,L_h=0.029395139525331453,A_h=0.30222015270582675,K_h=-0.04121183900534001,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.062, MAE_h(kcal/mol): 0.05)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.062, MAE_h(kcal/mol): 0.05)"""), +) + +entry( + index = 68, + label = "[O]OCCCCO <=> OCC[CH]COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.151857783143832,B_g=-0.11074857056077496,E_g=1.0172404281273617,L_g=-0.6840197654333489,A_g=-4.480955484764361,K_g=3.188727558129827,S_h=0.5198248202393589,B_h=-0.36573124718150546,E_h=0.9969937011026822,L_h=-0.721734975622334,A_h=-4.339367674307558,K_h=3.0182724011765774,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.214, MAE_g(kcal/mol): 1.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.168, MAE_h(kcal/mol): 1.014)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.214, MAE_g(kcal/mol): 1.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.168, MAE_h(kcal/mol): 1.014)"""), +) + +entry( + index = 69, + label = "[O]OCCCCO <=> OC[CH]CCOO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.2341413716223821,B_g=-1.166400602456899,E_g=0.07072426587042341,L_g=-0.18475688194425285,A_g=0.5750085135926496,K_g=0.6163742922314139,S_h=1.968066900120184,B_h=-1.798080892525942,E_h=0.019117836379567193,L_h=-0.22824849361602131,A_h=0.1445346548680699,K_h=0.5373885993672128,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39299999999999996, MAE_h(kcal/mol): 0.273)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39299999999999996, MAE_h(kcal/mol): 0.273)"""), +) + +entry( + index = 70, + label = "[O]OCCCCO <=> O[CH]CCCOO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6810216078109396,B_g=-2.198433896310475,E_g=0.19719667041669361,L_g=0.026932105390540587,A_g=-0.11256652432693014,K_g=0.06258012621639766,S_h=1.3671672062772926,B_h=-4.271934784408924,E_h=0.27874802383796854,L_h=0.10467162026987727,A_h=-0.5347789560577321,K_h=-0.7525009109310162,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.21600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.605, MAE_h(kcal/mol): 0.47200000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.21600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.605, MAE_h(kcal/mol): 0.47200000000000003)"""), +) + +entry( + index = 71, + label = "[CH]=CCC <=> C#C + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.291920858183859,B_g=0.22477385617586992,E_g=-0.0570749517067907,L_g=-0.0755257163415187,A_g=-0.1258859678475105,K_g=0.20785515741665173,S_h=0.3258095689134369,B_h=0.44750984482354983,E_h=0.015342650131301431,L_h=-0.1319189353860012,A_h=-0.37526084353635103,K_h=0.42274755521842017,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.07, MAE_h(kcal/mol): 0.053)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.07, MAE_h(kcal/mol): 0.053)"""), +) + +entry( + index = 72, + label = "[CH]=CC <=> C#C + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2909752290071089,B_g=0.30156041141972206,E_g=-0.08668267453542255,L_g=-0.0612093304330468,A_g=-0.2144452398189642,K_g=0.19018875186651488,S_h=0.29733073672991744,B_h=0.6366210192560936,E_h=0.013751940585915662,L_h=-0.13398612474912927,A_h=-0.39819784891659105,K_h=0.46337295752500046,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09, MAE_h(kcal/mol): 0.07400000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09, MAE_h(kcal/mol): 0.07400000000000001)"""), +) + +entry( + index = 73, + label = "[CH]=CC#C <=> C#C + [C]#C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.1083946824908273,B_g=0.2717181139115863,E_g=0.11824762984616499,L_g=-0.27936378237166626,A_g=0.008525323508219572,K_g=1.206593507698144,S_h=1.1279156941007917,B_h=0.6956751948211984,E_h=0.32919624084877436,L_h=-0.3777678604235489,A_h=-0.5831233314117372,K_h=1.8431632137430962,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19699999999999998, MAE_h(kcal/mol): 0.161)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19699999999999998, MAE_h(kcal/mol): 0.161)"""), +) + +entry( + index = 74, + label = "[CH]=C <=> C#C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.43342803359458176,B_g=0.34346864400483923,E_g=-0.10928247881387564,L_g=-0.07502724514757292,A_g=-0.11846754360819992,K_g=0.5666004774241818,S_h=0.41094551665588064,B_h=0.8085349374975083,E_h=0.0006157585336977163,L_h=-0.13632454108543368,A_h=-0.39000972651015825,K_h=0.9273470126662298,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08199999999999999, MAE_h(kcal/mol): 0.067)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08199999999999999, MAE_h(kcal/mol): 0.067)"""), +) + +entry( + index = 75, + label = "[CH]=CO <=> C#C + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7587391313140729,B_g=-1.5064166003977901,E_g=0.660877507208543,L_g=-0.16637942189686983,A_g=2.632492349356223,K_g=0.5900726062920401,S_h=1.0782738275507806,B_h=-2.683226454257675,E_h=0.7229005185611189,L_h=-0.18156813239474684,A_h=4.330351210064128,K_h=0.7389175708959941,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.495, MAE_g(kcal/mol): 0.34600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.87, MAE_h(kcal/mol): 0.632)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.495, MAE_g(kcal/mol): 0.34600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.87, MAE_h(kcal/mol): 0.632)"""), +) + +entry( + index = 76, + label = "C#C[C]=C <=> C#CC#C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12270454875673896,B_g=0.39904818212979265,E_g=-0.050675461231575146,L_g=-0.03890274450397358,A_g=-0.18587844213063082,K_g=0.27563990933454197,S_h=0.08193986773420324,B_h=0.7191326627715877,E_h=-0.003064131751019588,L_h=-0.09542791180567702,A_h=-0.27771442915640454,K_h=0.48019636032067015,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.076, MAE_h(kcal/mol): 0.064)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.076, MAE_h(kcal/mol): 0.064)"""), +) + +entry( + index = 77, + label = "[CH]=CC#C <=> C#CC#C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06712501063178557,B_g=0.4049858537047349,E_g=0.03308969072751775,L_g=-0.03942320707412283,A_g=-0.18006538835417502,K_g=0.5287606494367103,S_h=0.05038224288219528,B_h=0.608948537533369,E_h=0.02825158796274998,L_h=-0.08162465800861989,A_h=-0.13183096988118725,K_h=0.7256787624214931,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.092, MAE_h(kcal/mol): 0.07200000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.092, MAE_h(kcal/mol): 0.07200000000000001)"""), +) + +entry( + index = 78, + label = "C[C]=CC <=> C#CC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2747455933689334,B_g=0.21451854440630916,E_g=-0.006678047907126423,L_g=-0.07729968735526688,A_g=-0.15893167582262127,K_g=0.26073708672731033,S_h=0.2725244643723809,B_h=0.3859413219125127,E_h=0.0410065861607741,L_h=-0.053776245276267225,A_h=-0.45852752430149823,K_h=0.3118597059416898,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.174, MAE_h(kcal/mol): 0.107)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.174, MAE_h(kcal/mol): 0.107)"""), +) + +entry( + index = 79, + label = "C=[C]C <=> C#CC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4916538673226884,B_g=0.22962661985810667,E_g=0.010885731220727484,L_g=-0.09361728849825636,A_g=-0.1504136827731362,K_g=0.7588930709474974,S_h=0.46351223624095594,B_h=0.5340605711017514,E_h=0.13527628548640067,L_h=-0.07501991468883844,A_h=-0.3891154105445497,K_h=0.992786017789081,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.195, MAE_h(kcal/mol): 0.12)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.195, MAE_h(kcal/mol): 0.12)"""), +) + +entry( + index = 80, + label = "[CH]=CC <=> C#CC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3528369702675259,B_g=0.22428271544065867,E_g=-0.024835594192474556,L_g=-0.06333516346605082,A_g=-0.14440270661084895,K_g=0.5616817396133347,S_h=0.33102885553239847,B_h=0.4855989084079942,E_h=0.08086962075896674,L_h=-0.07235895816821616,A_h=-0.2617340291152019,K_h=0.7894244315766757,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.075)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.075)"""), +) + +entry( + index = 81, + label = "C=[C]C=C <=> C#CC=C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3664936148898931,B_g=0.2782788744789607,E_g=0.004911407352112737,L_g=-0.08781156518053504,A_g=-0.15407158168165,K_g=0.4629551213771341,S_h=0.3516934187049444,B_h=0.558573625109908,E_h=0.08541450517435464,L_h=-0.12053473297132795,A_h=-0.3469432814449906,K_h=0.6694761353041075,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.076, MAE_h(kcal/mol): 0.057999999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.076, MAE_h(kcal/mol): 0.057999999999999996)"""), +) + +entry( + index = 82, + label = "[CH]=CC=C <=> C#CC=C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.19499753279634463,B_g=0.224583264248773,E_g=-0.017461152705570953,L_g=-0.03764923606037465,A_g=-0.08782622609800401,K_g=0.4688708015758729,S_h=0.21559612184028015,B_h=0.41454477189451855,E_h=0.0070005880914442735,L_h=-0.07823798607328245,A_h=-0.13532026823880763,K_h=0.7476188254138414,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.025, MAE_g(kcal/mol): 0.017, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.067, MAE_h(kcal/mol): 0.05)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.025, MAE_g(kcal/mol): 0.017, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.067, MAE_h(kcal/mol): 0.05)"""), +) + +entry( + index = 83, + label = "[CH2]C(C)(C)C=O <=> C=C(C)C + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3194833830255663,B_g=0.10947307074097255,E_g=-0.12512360013912285,L_g=0.10953904486958303,A_g=-0.45762587787715514,K_g=-0.5232188226334309,S_h=-0.4605140786185468,B_h=0.3924727606449491,E_h=-0.015335319672566931,L_h=0.08991540683733557,A_h=-0.5018285440461697,K_h=-0.6581579070180447,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19399999999999998, MAE_h(kcal/mol): 0.149)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19399999999999998, MAE_h(kcal/mol): 0.149)"""), +) + +entry( + index = 84, + label = "[CH2]C(C)C <=> C=C(C)C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.31908753825390346,B_g=0.0790003537816701,E_g=0.02909459071721709,L_g=-0.07208040073630528,A_g=-0.07303336037178984,K_g=0.48457997464389924,S_h=0.39135853091730566,B_h=0.05215621389594347,E_h=0.10813159679255968,L_h=-0.1069880452299782,A_h=-0.10628432119146652,K_h=0.7652192568353678,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.05, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.081, MAE_h(kcal/mol): 0.066)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.05, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.081, MAE_h(kcal/mol): 0.066)"""), +) + +entry( + index = 85, + label = "C[C](C)CO <=> C=C(C)C + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6512746062663524,B_g=-0.8260180815792829,E_g=0.9294288629468267,L_g=-0.3089568442828291,A_g=2.902106621611009,K_g=0.9280360757872723,S_h=0.9269365069770978,B_h=-2.166047929621469,E_h=1.2013302383267754,L_h=-0.24396499714278208,A_h=4.466587785644747,K_h=0.8706532448136329,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.366, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47600000000000003, MAE_h(kcal/mol): 0.38)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.366, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47600000000000003, MAE_h(kcal/mol): 0.38)"""), +) + +entry( + index = 86, + label = "[CH2]C(C)(C)O <=> C=C(C)C + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.15111007635291338,B_g=-0.6372587691659948,E_g=0.7892118482733754,L_g=-0.1653678185915093,A_g=2.400981801603351,K_g=0.7467758226593744,S_h=-0.002477695052259858,B_h=-1.5588073889732377,E_h=1.065987978711764,L_h=-0.04204751130107263,A_h=3.9670976579348824,K_h=0.6381530851316035,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.20800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.321)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.20800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.321)"""), +) + +entry( + index = 87, + label = "C[C](C)COO <=> C=C(C)C + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.945416593446764,B_g=-0.7189494013032253,E_g=0.19891199776056584,L_g=-0.21520760752735182,A_g=0.5815766046187585,K_g=0.6932121606864076,S_h=1.4328701079145858,B_h=-1.1601917039087803,E_h=0.08674131820529853,L_h=-0.26262834508081045,A_h=0.5177869527111689,K_h=0.8722879371114256,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.305, MAE_h(kcal/mol): 0.20199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.305, MAE_h(kcal/mol): 0.20199999999999999)"""), +) + +entry( + index = 88, + label = "[CH2]C(C)(C)OO <=> C=C(C)C + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2593516300264905,B_g=0.829030900119161,E_g=-0.012601058564599693,L_g=-0.017453822246836455,A_g=0.017153273438722097,K_g=0.3534893810948961,S_h=-0.44196801802027036,B_h=1.1713486621026843,E_h=-0.03456311293315157,L_h=-0.003716542578389787,A_h=0.28412125009035455,K_h=0.5453787993878141,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.221, MAE_h(kcal/mol): 0.172)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.221, MAE_h(kcal/mol): 0.172)"""), +) + +entry( + index = 89, + label = "[CH2]C(C)(C)C=O <=> C=C(C)C=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11319694377809685,B_g=0.07120074568816569,E_g=0.08023920130780002,L_g=-0.05557220766621889,A_g=0.17379784613618043,K_g=0.22147514974534646,S_h=0.16574900244570312,B_h=0.022247942259197247,E_h=0.02764315988778676,L_h=-0.045404861401472076,A_h=0.26501074416952186,K_h=0.2949703290174096,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.086, MAE_h(kcal/mol): 0.063)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.086, MAE_h(kcal/mol): 0.063)"""), +) + +entry( + index = 90, + label = "C[C](C)C=O <=> C=C(C)C=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2645489252692486,B_g=0.07965276460904029,E_g=-0.2771133315401758,L_g=0.13490976254967585,A_g=-0.7841538317465727,K_g=-0.6071745665196207,S_h=-0.36797436755426144,B_h=0.39841776267862594,E_h=-0.14807526643683178,L_h=0.12075464673336285,A_h=-1.2263784158225506,K_h=-0.7684886414309533,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.106, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28, MAE_h(kcal/mol): 0.20199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.106, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28, MAE_h(kcal/mol): 0.20199999999999999)"""), +) + +entry( + index = 91, + label = "[CH2]C(C)(C=O)OO <=> C=C(C)C=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.37475504188367087,B_g=-2.5539611449335613,E_g=0.0005937671574942264,L_g=0.1673030596974164,A_g=0.22184900314080577,K_g=-0.6534077697580909,S_h=0.8881730411890798,B_h=-4.161046935132194,E_h=0.07625876221496836,L_h=0.18059318138305877,A_h=0.4703149019465688,K_h=-1.010217848659714,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.325, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.535)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.325, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.535)"""), +) + +entry( + index = 92, + label = "C[C](C)CO <=> C=C(C)CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.717087464784663,B_g=-0.7876504605629275,E_g=-0.12592262014118297,L_g=-0.028361544843767426,A_g=-0.3670360688362459,K_g=0.1044150542141699,S_h=1.309769714386184,B_h=-1.5538886511623904,E_h=-0.05036025150599179,L_h=-0.03481234853012446,A_h=-1.0425964848899856,K_h=0.08173461488963733,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.324, MAE_h(kcal/mol): 0.261)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.324, MAE_h(kcal/mol): 0.261)"""), +) + +entry( + index = 93, + label = "[CH2]C(C)CO <=> C=C(C)CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03094919677704474,B_g=0.3411228972098003,E_g=-0.059310741620812166,L_g=-0.008276087911246687,A_g=-0.3354051393968929,K_g=0.16703183272424002,S_h=-0.1729914956753858,B_h=0.8398653181287471,E_h=0.04564676653971047,L_h=-0.0338447279771709,A_h=-0.7913156899301759,K_h=0.4723307780985553,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.139, MAE_h(kcal/mol): 0.10300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.139, MAE_h(kcal/mol): 0.10300000000000001)"""), +) + +entry( + index = 94, + label = "C[C](CO)COO <=> C=C(C)CO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0820571550739552,B_g=0.28165821595556373,E_g=-0.12658969188602218,L_g=-0.029541748700021388,A_g=0.6019039666895177,K_g=-0.4263834627507306,S_h=0.24239627897359978,B_h=0.3497728385165063,E_h=-0.2801554719149919,L_h=-0.03484900082379694,A_h=1.0185745716170402,K_h=0.06764547320193483,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.14800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.14800000000000002)"""), +) + +entry( + index = 95, + label = "[CH2]C(C)(CO)OO <=> C=C(C)CO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5492859338933008,B_g=0.4630724087168861,E_g=0.13857499191692416,L_g=0.040999255702039605,A_g=0.15132999011494827,K_g=0.34372521006054657,S_h=-0.8077652393303861,B_h=-0.29184755359651404,E_h=-0.07570897780988112,L_h=0.21956190001564282,A_h=0.8123247846632432,K_h=0.12656770050981866,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17300000000000001, MAE_g(kcal/mol): 0.138, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.431, MAE_h(kcal/mol): 0.335)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17300000000000001, MAE_g(kcal/mol): 0.138, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.431, MAE_h(kcal/mol): 0.335)"""), +) + +entry( + index = 96, + label = "C[C](COO)COO <=> C=C(C)COO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.02163218372549953,B_g=-3.407966917961152,E_g=0.18561454561618895,L_g=0.2695922808785823,A_g=0.12079129902703532,K_g=-1.5657566638535403,S_h=0.3596762882668113,B_h=-5.999291411064443,E_h=0.18053453771318284,L_h=0.424382247516213,A_h=0.7351277237302593,K_h=-2.051384894096473,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.408, MAE_g(kcal/mol): 0.314, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.852, MAE_h(kcal/mol): 0.664)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.408, MAE_g(kcal/mol): 0.314, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.852, MAE_h(kcal/mol): 0.664)"""), +) + +entry( + index = 97, + label = "[CH2]C(C)(COO)OO <=> C=C(C)COO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12497699096443292,B_g=-3.6055887549844465,E_g=-0.015137397286735526,L_g=0.32927687589485377,A_g=0.27001011702644856,K_g=-1.7091184453240909,S_h=0.4573179986103063,B_h=-5.930707639144493,E_h=0.06863508513109187,L_h=0.4491445371213426,A_h=0.5725454794578587,K_h=-2.1210389129916596,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.461, MAE_g(kcal/mol): 0.35200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.889, MAE_h(kcal/mol): 0.69)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.461, MAE_g(kcal/mol): 0.35200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.889, MAE_h(kcal/mol): 0.69)"""), +) + +entry( + index = 98, + label = "[CH2]C(C)(C)O <=> C=C(C)O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.17916374192983192,B_g=1.1053745334922147,E_g=-0.26722454270733986,L_g=-0.04376283864494484,A_g=-1.1262003667569196,K_g=0.3254943591878535,S_h=0.14548761450355446,B_h=1.9697895579227906,E_h=-0.19801035133622275,L_h=-0.07823065561454796,A_h=-2.369453498586281,K_h=0.5460971843437948,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.402, MAE_h(kcal/mol): 0.321)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.402, MAE_h(kcal/mol): 0.321)"""), +) + +entry( + index = 99, + label = "C[C](C)O <=> C=C(C)O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.46166496063986273,B_g=0.8683734721472043,E_g=-0.10904790413437175,L_g=-0.0798800088298097,A_g=-0.6255960093194107,K_g=0.5673408537563661,S_h=0.32558232469266746,B_h=1.474543765820199,E_h=0.22222285653626508,L_h=-0.060285692632500214,A_h=-1.1248808841847102,K_h=0.7484691586270431,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16699999999999998, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49, MAE_h(kcal/mol): 0.337)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16699999999999998, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49, MAE_h(kcal/mol): 0.337)"""), +) + +entry( + index = 100, + label = "[CH2]C(C)O <=> C=C(C)O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6532758215008699,B_g=1.319629181384082,E_g=-0.2775091763118386,L_g=-0.14309055449737407,A_g=-1.1911482311445596,K_g=0.8774705714367146,S_h=0.8362074192202332,B_h=2.116721272797041,E_h=-0.11149627735169364,L_h=-0.22102799176254212,A_h=-2.621078825106612,K_h=1.3202449399177798,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.479, MAE_h(kcal/mol): 0.396)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.479, MAE_h(kcal/mol): 0.396)"""), +) + +entry( + index = 101, + label = "CC[C](C)O <=> C=C(O)CC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3937189386298136,B_g=0.9499174951097448,E_g=-0.07971873873765077,L_g=-0.0827168963600599,A_g=-0.6256839748242247,K_g=0.6193211366426816,S_h=0.2213725233230635,B_h=1.5268905716432395,E_h=0.25511462487795145,L_h=-0.06277071814349457,A_h=-1.073853560933879,K_h=0.8296613195703276,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.126, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.33299999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.126, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.33299999999999996)"""), +) + +entry( + index = 102, + label = "[CH2]C(O)(CC)OO <=> C=C(O)CC + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5295303476038324,B_g=0.8321316841638531,E_g=-0.030355429619550515,L_g=-0.1601338710550787,A_g=0.11456773956144771,K_g=0.7551618674516385,S_h=0.435084717268578,B_h=1.64935321526174,E_h=0.10996421147618383,L_h=-0.198486831153965,A_h=0.04308110598263665,K_h=1.1416309823930348,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18899999999999997, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.348, MAE_h(kcal/mol): 0.287)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18899999999999997, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.348, MAE_h(kcal/mol): 0.287)"""), +) + +entry( + index = 103, + label = "[CH2]CC(C)=O <=> C=C + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4697064738716056,B_g=0.1859810685529138,E_g=-0.14185170697124413,L_g=0.15308930021122746,A_g=-0.7439316046703898,K_g=-0.41043238454446584,S_h=-0.7105560260522267,B_h=0.5956950681413989,E_h=0.013920541136809085,L_h=0.15331654443199685,A_h=-0.9589339593531756,K_h=-0.6494859743351352,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.162, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.305, MAE_h(kcal/mol): 0.221)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.162, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.305, MAE_h(kcal/mol): 0.221)"""), +) + +entry( + index = 104, + label = "[CH2]CCC=O <=> C=C + [CH2]C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.28964841597616503,B_g=0.04289051405553974,E_g=0.34184861262451544,L_g=-0.17712587440164188,A_g=0.8432446596053498,K_g=0.6328458330078279,S_h=0.42496868421497264,B_h=-0.20241595703565526,E_h=0.18412646249308617,L_h=-0.1660202294188795,A_h=1.434438826083768,K_h=0.7458375239413588,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.151, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.258, MAE_h(kcal/mol): 0.19899999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.151, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.258, MAE_h(kcal/mol): 0.19899999999999998)"""), +) + +entry( + index = 105, + label = "[CH2]CCCO <=> C=C + [CH2]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06704437558570611,B_g=0.12093790820172526,E_g=-0.013788592879588146,L_g=-0.019858212711751345,A_g=-0.2185429662515478,K_g=-0.013854567008198615,S_h=0.09107361931738603,B_h=0.1580007075633402,E_h=0.02188141932247242,L_h=-0.030773265767416822,A_h=-0.4317200367094441,K_h=0.2073346948465025,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.024, MAE_g(kcal/mol): 0.017, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.063, MAE_h(kcal/mol): 0.039)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.024, MAE_g(kcal/mol): 0.017, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.063, MAE_h(kcal/mol): 0.039)"""), +) + +entry( + index = 106, + label = "[CH2]CC=C <=> C=C + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04247267790767343,B_g=0.12412665775123131,E_g=0.013290121685642376,L_g=-0.030230811821064067,A_g=-0.13942532513012576,K_g=0.020781850512297924,S_h=0.06960270568404543,B_h=0.1751319896258588,E_h=0.015518581140929348,L_h=-0.041270482675215985,A_h=-0.26177068140887433,K_h=0.06039564951351766,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.021, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.063, MAE_h(kcal/mol): 0.043)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.021, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.063, MAE_h(kcal/mol): 0.043)"""), +) + +entry( + index = 107, + label = "[CH2]CC=O <=> C=C + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5739309361586785,B_g=-0.018656017479293904,E_g=-0.20762058273714787,L_g=0.186530852958001,A_g=-0.49486460824839795,K_g=-0.8603466198329305,S_h=-0.7321735488602572,B_h=0.24920627513794716,E_h=-0.14478389046504278,L_h=0.16253826151999362,A_h=-0.40420149462014376,K_h=-1.1128809232363392,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.156, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23, MAE_h(kcal/mol): 0.187)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.156, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23, MAE_h(kcal/mol): 0.187)"""), +) + +entry( + index = 108, + label = "C[CH2] <=> C=C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1820592731299581,B_g=0.13572344346920495,E_g=0.012791650491696605,L_g=-0.031960800082405275,A_g=-0.15226828883296384,K_g=0.3994440269014554,S_h=0.15138863378482423,B_h=0.2749874985071718,E_h=0.06919219999491362,L_h=0.011259584616186811,A_h=-0.22130654919445303,K_h=0.44760514078709823,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18100000000000002, MAE_h(kcal/mol): 0.111)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18100000000000002, MAE_h(kcal/mol): 0.111)"""), +) + +entry( + index = 109, + label = "[CH2]CO <=> C=C + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.456856179710033,B_g=-0.7755038904398667,E_g=0.5876095721572492,L_g=-0.1829389281780977,A_g=1.9829110790575397,K_g=0.6539428932457091,S_h=0.5196049064773242,B_h=-1.6465676409426313,E_h=0.7711642588690447,L_h=-0.10415115769972799,A_h=3.4190505715677104,K_h=0.5876535549096562,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.217, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.314)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.217, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.314)"""), +) + +entry( + index = 110, + label = "[CH2]COO <=> C=C + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23788071639314987,B_g=0.9818929561096191,E_g=-0.0655343010863998,L_g=-0.018912583535001286,A_g=-0.1341620557587572,K_g=0.2606491212224964,S_h=-0.37494563381076773,B_h=1.4046551722455083,E_h=-0.1006545288833731,L_h=-0.01883927894765632,A_h=-0.019125166838301687,K_h=0.39184967165251694,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.225, MAE_h(kcal/mol): 0.177)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.225, MAE_h(kcal/mol): 0.177)"""), +) + +entry( + index = 111, + label = "[CH2]C(=C)CO <=> C=C=C + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09769302355463648,B_g=1.8135261690795264,E_g=-0.13680102090317597,L_g=-0.08333998535249211,A_g=-1.0834051486649283,K_g=0.49592752476489993,S_h=-0.2587138801165893,B_h=2.648971220591372,E_h=0.024322462081059794,L_h=-0.08715182389443035,A_h=-1.9018875186651487,K_h=0.6120713129542645,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.266, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.506, MAE_h(kcal/mol): 0.396)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.266, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.506, MAE_h(kcal/mol): 0.396)"""), +) + +entry( + index = 112, + label = "C=[C]CC <=> C=C=C + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07056299577826448,B_g=0.1425700919272248,E_g=-0.04391677827836927,L_g=0.017856997477233773,A_g=-0.23038165710775985,K_g=-0.11813767296514756,S_h=-0.06955872293163845,B_h=0.2841872242189651,E_h=-0.035809290918016,L_h=-0.0013707957833508683,A_h=-0.23079949325562615,K_h=-0.05149647260983878,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.084, MAE_h(kcal/mol): 0.055)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.084, MAE_h(kcal/mol): 0.055)"""), +) + +entry( + index = 113, + label = "[CH2]C(=C)C <=> C=C=C + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04168831882308229,B_g=0.1251895742677333,E_g=0.003958447716628176,L_g=-0.01803292848686169,A_g=-0.14615468624839364,K_g=-0.004141709184990591,S_h=0.01644954940021042,B_h=0.24076891713454157,E_h=0.025993806672525026,L_h=0.02394127822686597,A_h=-0.3271510428618497,K_h=-0.05367361885398427,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.10400000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.10400000000000001)"""), +) + +entry( + index = 114, + label = "C=[C]C <=> C=C=C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08376515195909291,B_g=0.1861643300212762,E_g=-0.042333399191717996,L_g=0.012483771224847747,A_g=-0.21138843852667907,K_g=0.30411874151806134,S_h=0.03177753861404286,B_h=0.4588720558620195,E_h=0.012740337280555129,L_h=0.04028087074605894,A_h=-0.23092411105411256,K_h=0.42466813540685827,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.179, MAE_h(kcal/mol): 0.10300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.179, MAE_h(kcal/mol): 0.10300000000000001)"""), +) + +entry( + index = 115, + label = "[CH2]C=C <=> C=C=C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20424124126054488,B_g=0.17324073127235867,E_g=0.0052559389126340785,L_g=-0.039459859367795315,A_g=-0.12469110307378754,K_g=0.38362489695241175,S_h=0.2016829111622056,B_h=0.32867577827862504,E_h=0.039980321937944575,L_h=-0.00713986680739971,A_h=-0.26289957205398684,K_h=0.49073755998087637,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.032, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.135, MAE_h(kcal/mol): 0.085)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.032, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.135, MAE_h(kcal/mol): 0.085)"""), +) + +entry( + index = 116, + label = "C=[C]CO <=> C=C=C + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10868871165638143,B_g=-1.020700404650044,E_g=0.8722366239002839,L_g=-0.14221089944923448,A_g=3.129688043482192,K_g=0.6427859350518054,S_h=-0.15810333398562315,B_h=-1.8818240531088315,E_h=1.0891375673953045,L_h=-0.013678635998570696,A_h=5.392050870416211,K_h=0.5613372080528133,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.406, MAE_g(kcal/mol): 0.31, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.607, MAE_h(kcal/mol): 0.51)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.406, MAE_g(kcal/mol): 0.31, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.607, MAE_h(kcal/mol): 0.51)"""), +) + +entry( + index = 117, + label = "[CH2]C(=O)CC <=> C=C=O + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11582124800504663,B_g=0.20542144511679886,E_g=-0.23051360536498078,L_g=0.11107844120382732,A_g=-0.8689599088459642,K_g=-0.006260211759260116,S_h=-0.31729157586395174,B_h=0.6977277232668576,E_h=-0.02818561383413951,L_h=0.162736183905825,A_h=-1.6069685028588805,K_h=-0.1664747178604183,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.413, MAE_h(kcal/mol): 0.266)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.413, MAE_h(kcal/mol): 0.266)"""), +) + +entry( + index = 118, + label = "[CH2]C(C)=O <=> C=C=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.40536703755892867,B_g=0.273382128044317,E_g=-0.37669761344831243,L_g=0.204006666581041,A_g=-1.102339723576133,K_g=-0.5539774274833786,S_h=-0.6955139247290395,B_h=0.9400433671943778,E_h=-0.1672810683212129,L_h=0.23409086922741515,A_h=-1.7918646635190887,K_h=-0.795376764069087,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.201, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.473, MAE_h(kcal/mol): 0.327)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.201, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.473, MAE_h(kcal/mol): 0.327)"""), +) + +entry( + index = 119, + label = "C[C]=O <=> C=C=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1955986304125734,B_g=0.14524570936531608,E_g=-0.05682571610981782,L_g=0.002719600190498247,A_g=0.002507016887197845,K_g=0.28266981926092427,S_h=0.18739584708867169,B_h=0.36038734276405743,E_h=0.11329223974164529,L_h=-0.0473107806724412,A_h=-0.06020505758642075,K_h=0.7251876216862818,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.078, MAE_h(kcal/mol): 0.053)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.078, MAE_h(kcal/mol): 0.053)"""), +) + +entry( + index = 120, + label = "O=[C]COO <=> C=C=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.033536848710322045,B_g=1.236347839701466,E_g=0.2876545312003819,L_g=-0.22371093965936792,A_g=1.0425525021375786,K_g=1.042559832596313,S_h=-0.2187335581786447,B_h=2.002505395254849,E_h=0.008210113782636216,L_h=-0.24832662008980758,A_h=1.1809588935036093,K_h=1.8089592932879348,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.17300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.583, MAE_h(kcal/mol): 0.46399999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.17300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.583, MAE_h(kcal/mol): 0.46399999999999997)"""), +) + +entry( + index = 121, + label = "C[CH]C(C)=O <=> C=CC(C)=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.31575217952970747,B_g=0.1549219148948516,E_g=-0.3210667621122175,L_g=0.15677652095467923,A_g=-0.9131039313451027,K_g=-0.6529972640689591,S_h=-0.43829545819428756,B_h=0.5037344633171389,E_h=-0.2610596269116282,L_h=0.14462995083161836,A_h=-1.458072225043785,K_h=-0.7453683745823511,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.109, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22899999999999998, MAE_h(kcal/mol): 0.172)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.109, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22899999999999998, MAE_h(kcal/mol): 0.172)"""), +) + +entry( + index = 122, + label = "[CH2]C(OO)C(C)=O <=> C=CC(C)=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.30112791435438674,B_g=-0.036307762111961774,E_g=-0.1362585669568232,L_g=0.10639427807248399,A_g=-0.05571881684090883,K_g=-0.3927146657831876,S_h=-0.35576915376132456,B_h=0.02141960042219913,E_h=-0.11426719075333334,L_h=0.0892043523400894,A_h=0.13353896676632496,K_h=-0.2968762482883787,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.067, MAE_h(kcal/mol): 0.053)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.067, MAE_h(kcal/mol): 0.053)"""), +) + +entry( + index = 123, + label = "[CH2]C(OO)C(C)O <=> C=CC(C)O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08166864076102687,B_g=-0.07252022826037507,E_g=-0.02962238374610085,L_g=-0.012476440766113251,A_g=-0.12422195371477976,K_g=-0.06454468915724276,S_h=0.15665190315619282,B_h=-0.18739584708867169,E_h=-0.09024527748038791,L_h=-0.020693885007483967,A_h=-0.10072050301198358,K_h=0.0774756183648948,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.073, MAE_h(kcal/mol): 0.051)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.073, MAE_h(kcal/mol): 0.051)"""), +) + +entry( + index = 124, + label = "C[CH]CCO <=> C=CC + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3641258767186507,B_g=0.9426383495863898,E_g=-0.27480423703880935,L_g=-0.06960270568404543,A_g=-1.3600493308460964,K_g=-0.015635868480681298,S_h=0.44495884518394496,B_h=2.2792302124820965,E_h=0.10799231807660424,L_h=-0.2849569223860872,A_h=-2.6316566770604912,K_h=0.41563701024595845,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.248, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.544, MAE_h(kcal/mol): 0.442)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.248, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.544, MAE_h(kcal/mol): 0.442)"""), +) + +entry( + index = 125, + label = "C[CH]CC <=> C=CC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10901125184069925,B_g=0.10469361164608076,E_g=0.013224147557031907,L_g=-0.04073535918759773,A_g=-0.15137397286735524,K_g=0.023823990887114024,S_h=0.10794100486546275,B_h=0.16626213455711789,E_h=0.050675461231575146,L_h=-0.03651301495652767,A_h=-0.2599014144315777,K_h=0.01896389674614276,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.109, MAE_h(kcal/mol): 0.067)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.109, MAE_h(kcal/mol): 0.067)"""), +) + +entry( + index = 126, + label = "[CH2]C(C)C <=> C=CC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08704919747214739,B_g=0.08389710021631384,E_g=0.017197256191129075,L_g=-0.034841670365062444,A_g=-0.0900620160120255,K_g=0.1193471986563395,S_h=0.12153167535921951,B_h=0.0954645640993495,E_h=0.031191101915283126,L_h=-0.03550874210990163,A_h=-0.19526875976952102,K_h=0.17944229936174283,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.027999999999999997, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.065, MAE_h(kcal/mol): 0.044000000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.027999999999999997, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.065, MAE_h(kcal/mol): 0.044000000000000004)"""), +) + +entry( + index = 127, + label = "C[CH]CC=O <=> C=CC + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3639206238740848,B_g=-0.0077702862585664195,E_g=-0.2025332443754072,L_g=0.1278432003296211,A_g=-0.3747183895899983,K_g=-0.7394820162185503,S_h=-0.46641509789981656,B_h=0.2014043537302947,E_h=-0.14485719505238773,L_h=0.10604974651196263,A_h=-0.45283908832352887,K_h=-0.9610158096337725,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10400000000000001, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.147)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10400000000000001, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.147)"""), +) + +entry( + index = 128, + label = "[CH2]C(C)C=O <=> C=CC + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.40683312930582805,B_g=0.07800341139377855,E_g=-0.14736421193958557,L_g=0.13749741448295316,A_g=-0.4617895784383493,K_g=-0.5804990271847875,S_h=-0.5612125902543269,B_h=0.3694331288424263,E_h=-0.059963152448182365,L_h=0.12071799443969036,A_h=-0.4405825613194505,K_h=-0.7309200404166581,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.162)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.162)"""), +) + +entry( + index = 129, + label = "C[CH]CO <=> C=CC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5010295240441096,B_g=-0.6481884831391292,E_g=0.7998923266495368,L_g=-0.25595029717368406,A_g=2.4639797639676155,K_g=0.8337077327917699,S_h=0.5082646868150579,B_h=-1.5482075456431557,E_h=1.0822249448086743,L_h=-0.17280823420702338,A_h=3.9750438752030766,K_h=0.801944855095196,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.319, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41100000000000003, MAE_h(kcal/mol): 0.33899999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.319, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41100000000000003, MAE_h(kcal/mol): 0.33899999999999997)"""), +) + +entry( + index = 130, + label = "C[CH]COO <=> C=CC + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.022255272717931745,B_g=0.7652265872941024,E_g=0.04616722910985972,L_g=-0.09432101253676804,A_g=0.254931363409589,K_g=0.5490147069201246,S_h=0.01697001197035968,B_h=0.9623279617472474,E_h=-0.09812552061997176,L_h=-0.08081097708909077,A_h=0.3794905182261556,K_h=0.8098617505284522,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.1, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.243, MAE_h(kcal/mol): 0.19399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.1, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.243, MAE_h(kcal/mol): 0.19399999999999998)"""), +) + +entry( + index = 131, + label = "[CH2]C(C)OO <=> C=CC + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23055025765865328,B_g=0.8182038125683095,E_g=-0.02882336374404072,L_g=-0.011714073057725602,A_g=-0.08343528131604055,K_g=0.4041868337026747,S_h=-0.3474270917214674,B_h=1.129411107682629,E_h=-0.053527009679294336,L_h=-0.014675578386462237,A_h=0.07971873873765077,K_h=0.6447578284513849,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.083, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20199999999999999, MAE_h(kcal/mol): 0.157)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.083, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20199999999999999, MAE_h(kcal/mol): 0.157)"""), +) + +entry( + index = 132, + label = "C=C[CH]C <=> C=CC=C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.15601415324629161,B_g=0.20559004566769226,E_g=0.02198404574475537,L_g=-0.03793512395102002,A_g=-0.21427663926807078,K_g=0.3083557466666004,S_h=0.1319262658447357,B_h=0.3685901260879591,E_h=0.057720032075426406,L_h=0.003503959275089385,A_h=-0.35765308165609017,K_h=0.32769349680820253,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.12300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.12300000000000001)"""), +) + +entry( + index = 133, + label = "[CH2]CC=C <=> C=CC=C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1792370465171769,B_g=0.1753592338466282,E_g=0.012754998198024121,L_g=-0.03826499459407237,A_g=-0.17439894375240914,K_g=0.3703494361842383,S_h=0.1751393200845933,B_h=0.30930870630208496,E_h=0.06529239594816143,L_h=-0.03132305017250407,A_h=-0.21889482827080362,K_h=0.47567346728148585,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.115, MAE_h(kcal/mol): 0.07)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.115, MAE_h(kcal/mol): 0.07)"""), +) + +entry( + index = 134, + label = "C[CH]C=CO <=> C=CC=CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0789563710292631,B_g=2.344874470449514,E_g=0.10063986796590413,L_g=-0.19297432618562357,A_g=-0.4111141172067741,K_g=1.1575307473881582,S_h=-0.5125823270096763,B_h=3.342132068066638,E_h=0.11763920177120178,L_h=-0.1265530395923497,A_h=-0.8193253727546874,K_h=1.5245448248482005,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.273, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.67, MAE_h(kcal/mol): 0.53)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.273, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.67, MAE_h(kcal/mol): 0.53)"""), +) + +entry( + index = 135, + label = "C=CC(C)[O] <=> C=CC=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4290884020237598,B_g=0.06801932659739415,E_g=0.3952363435878543,L_g=-0.23022771747433537,A_g=1.1933327078474396,K_g=1.0613404678740934,S_h=0.5955557894254435,B_h=-0.24211039108295446,E_h=0.2287029820575601,L_h=-0.2070268155796536,A_h=1.9285630579999817,K_h=1.2970586989405668,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.256)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.256)"""), +) + +entry( + index = 136, + label = "CC[CH]C=O <=> C=CC=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12852493299192927,B_g=0.26696797665163247,E_g=0.08928498738616886,L_g=-0.075972874324323,A_g=-0.09066311362825422,K_g=0.08992273729607006,S_h=0.142144925320624,B_h=0.37658032610856046,E_h=0.08496734719155033,L_h=-0.07659596331675521,A_h=-0.16308804592508086,K_h=0.1028829883386601,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.111, MAE_h(kcal/mol): 0.076)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.111, MAE_h(kcal/mol): 0.076)"""), +) + +entry( + index = 137, + label = "[CH2]C(C)C=O <=> C=CC=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.13352430584885597,B_g=0.029175225763296557,E_g=0.10580784137372425,L_g=-0.07021113375900864,A_g=0.22677507141038747,K_g=0.3209421443137311,S_h=0.23398824280513217,B_h=-0.07711642588690447,E_h=0.018685339314231893,L_h=-0.06484523796535711,A_h=0.34471482198970366,K_h=0.4164653520829566,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.081)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.081)"""), +) + +entry( + index = 138, + label = "C=CC[O] <=> C=CC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.161643945554385,B_g=-0.18082775606256268,E_g=0.24900835275211575,L_g=-0.10085978172793904,A_g=0.5329756632090459,K_g=0.544770371312851,S_h=0.3043020029864238,B_h=-0.603208788344258,E_h=0.0865800481131396,L_h=-0.08487205122800189,A_h=0.9313787649702029,K_h=0.6384756253159213,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.237, MAE_h(kcal/mol): 0.177)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.237, MAE_h(kcal/mol): 0.177)"""), +) + +entry( + index = 139, + label = "C[CH]CC <=> C=CCC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.35790231725306304,B_g=0.11725801791700796,E_g=0.058504391160017544,L_g=-0.0798800088298097,A_g=-0.10335213769766788,K_g=0.5163135305055351,S_h=0.3256776206562159,B_h=0.2120261884365803,E_h=0.17447957879848858,L_h=-0.03394735439945386,A_h=-0.25492403295085453,K_h=0.5904684510637029,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20199999999999999, MAE_h(kcal/mol): 0.127)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20199999999999999, MAE_h(kcal/mol): 0.127)"""), +) + +entry( + index = 140, + label = "[CH2]CCC <=> C=CCC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2599380667252502,B_g=0.0998041956701715,E_g=0.02402924373167993,L_g=-0.054831831334034735,A_g=-0.0570822821655252,K_g=0.4696478302017296,S_h=0.2800894977863814,B_h=0.1369256387016624,E_h=0.08950490114820375,L_h=-0.02790705640222864,A_h=-0.1972553140865696,K_h=0.6052979690835896,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.125, MAE_h(kcal/mol): 0.079)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.125, MAE_h(kcal/mol): 0.079)"""), +) + +entry( + index = 141, + label = "CC[CH]CO <=> C=CCC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.484975819415562,B_g=-0.7060771157654492,E_g=0.6584071426150175,L_g=-0.21149839540769655,A_g=1.971475563431725,K_g=0.5223171762090878,S_h=0.5767531627714597,B_h=-1.731938163364579,E_h=0.9214753152198979,L_h=-0.1456268932195099,A_h=3.3242090964607938,K_h=0.3801649204297293,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.36700000000000005, MAE_h(kcal/mol): 0.293)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.36700000000000005, MAE_h(kcal/mol): 0.293)"""), +) + +entry( + index = 142, + label = "CC[CH]COO <=> C=CCC + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.547900477192481,B_g=1.5846692473885415,E_g=-0.1705431224580639,L_g=-0.24622277843300705,A_g=-0.23274206482026777,K_g=0.6027103171503123,S_h=0.48922748548157,B_h=3.7425070632273743,E_h=-0.06296864052932599,L_h=-0.47836374563704603,A_h=-0.8162539105449333,K_h=1.4751888461888347,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.254, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5920000000000001, MAE_h(kcal/mol): 0.414)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.254, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5920000000000001, MAE_h(kcal/mol): 0.414)"""), +) + +entry( + index = 143, + label = "[CH2]C(CC)OO <=> C=CCC + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23365104170334536,B_g=0.8294120839733549,E_g=-0.05853371299495553,L_g=0.0012241866086609358,A_g=-0.10403387035997608,K_g=0.310415605570994,S_h=-0.3492670368638261,B_h=1.172008403388789,E_h=-0.07699913854715253,L_h=0.011875343149884527,A_h=0.09544990318188051,K_h=0.4457358738098016,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.109, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.145)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.109, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.145)"""), +) + +entry( + index = 144, + label = "C[CH]CCO <=> C=CCCO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.015386632883708411,B_g=-0.2749581766722338,E_g=0.08721046756430632,L_g=0.027635829429052263,A_g=-0.1278138784946831,K_g=0.20369878731419214,S_h=-0.10052991108488668,B_h=-0.9168791175933685,E_h=0.024461740797015227,L_h=0.18850274635758063,A_h=0.044188005251545634,K_h=-0.046929596818247384,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.267, MAE_h(kcal/mol): 0.212)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.267, MAE_h(kcal/mol): 0.212)"""), +) + +entry( + index = 145, + label = "OCC[CH]COO <=> C=CCCO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.46263258119281636,B_g=-1.0585475630962502,E_g=0.09860200043771405,L_g=0.19197738379773205,A_g=0.006406820933950049,K_g=-0.9345528536022397,S_h=-0.5345737032131661,B_h=-2.7640520922642344,E_h=-0.04677565718482295,L_h=0.42413301191924,A_h=0.5333275252283017,K_h=-1.1476786108489945,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.478, MAE_h(kcal/mol): 0.33)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.478, MAE_h(kcal/mol): 0.33)"""), +) + +entry( + index = 146, + label = "[CH2]C(CCO)OO <=> C=CCCO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4590626477891165,B_g=-1.9272142535928343,E_g=0.32706307735703577,L_g=0.2422276784227064,A_g=-0.22803591031272094,K_g=-0.31429341824154267,S_h=-0.5147887950887597,B_h=-4.526418989835709,E_h=0.2896264245999615,L_h=0.5493299166457078,A_h=0.30252070151394106,K_h=-1.2288854327097483,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.243, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.737, MAE_h(kcal/mol): 0.508)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.243, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.737, MAE_h(kcal/mol): 0.508)"""), +) + +entry( + index = 147, + label = "CC[CH]CO <=> C=CCO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1987947104208139,B_g=0.3292182322249778,E_g=-0.13599467044238134,L_g=-0.03179219953151185,A_g=-0.5633824060397379,K_g=-0.1419909856871996,S_h=0.3306989848893461,B_h=0.5420141188286802,E_h=-0.06884033797565778,L_h=-0.08443222370393208,A_h=-1.0761479945177768,K_h=-0.08357456003199598,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17300000000000001, MAE_h(kcal/mol): 0.145)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17300000000000001, MAE_h(kcal/mol): 0.145)"""), +) + +entry( + index = 148, + label = "[CH2]C(COO)COO <=> C=CCOO + [CH2]OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6921639050873745,B_g=-2.47388321371792,E_g=0.02392661730939697,L_g=0.3959327371676315,A_g=-0.27174743574652427,K_g=-1.5571213834643034,S_h=-0.5602669610775768,B_h=-4.722501430524759,E_h=0.03204876558721923,L_h=0.5943316028167827,A_h=0.428663235417159,K_h=-2.2349469112670026,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.306, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.509)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.306, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.509)"""), +) + +entry( + index = 149, + label = "OOC[CH]COO <=> C=CCOO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5044675091905886,B_g=1.1414183990897344,E_g=-0.3193514347683453,L_g=-0.12246264361850055,A_g=-0.42873654000450395,K_g=-0.07866315267988325,S_h=0.5236073369463592,B_h=3.230027362639981,E_h=-0.00012461779848644256,L_h=-0.3791753085005723,A_h=-1.0859488178457988,K_h=0.9936656728372205,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.254, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.45799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.254, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.45799999999999996)"""), +) + +entry( + index = 150, + label = "[CH2]C(COO)OO <=> C=CCOO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08308341929678473,B_g=-0.19113438104326494,E_g=0.029974245765356684,L_g=-0.0077702862585664195,A_g=0.11800572470792661,K_g=0.2122900849510222,S_h=0.11887071883859722,B_h=-0.43361129506294416,E_h=-0.05984586510843043,L_h=0.02024672702467967,A_h=0.3013624890338907,K_h=0.38673301145583827,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.129, MAE_h(kcal/mol): 0.09300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.129, MAE_h(kcal/mol): 0.09300000000000001)"""), +) + +entry( + index = 151, + label = "CCC[CH]O <=> C=CO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4678811896467159,B_g=-0.6056058483504385,E_g=-0.020796511429766917,L_g=-0.04677565718482295,A_g=-0.11324825698923832,K_g=-0.06281470089590156,S_h=0.7120221177991259,B_h=-0.6971559474855668,E_h=0.031242415126424603,L_h=-0.09671074208421393,A_h=-0.4185325414460846,K_h=-0.04918004764973784,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.08800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.223, MAE_h(kcal/mol): 0.16699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.08800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.223, MAE_h(kcal/mol): 0.16699999999999998)"""), +) + +entry( + index = 152, + label = "[CH2]C(O)CC <=> C=CO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.31052556245201146,B_g=0.7180404244201476,E_g=-0.19792971629014328,L_g=-0.06975664531746986,A_g=-0.899645209108567,K_g=0.4387206248008883,S_h=0.5472627272825799,B_h=1.150339567369617,E_h=-0.1501937690111013,L_h=-0.14313453724978104,A_h=-1.953112764301811,K_h=0.6939158847249194,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.302, MAE_h(kcal/mol): 0.267)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.302, MAE_h(kcal/mol): 0.267)"""), +) + +entry( + index = 153, + label = "[CH2]C(C)O <=> C=CO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2881969851467347,B_g=1.0066918980084212,E_g=-0.25012258247975927,L_g=-0.06650192163935337,A_g=-1.1995562673130273,K_g=0.3180246217374014,S_h=0.41474269428034993,B_h=1.6987238548385746,E_h=-0.15287671690792706,L_h=-0.11723602654080446,A_h=-2.524448718068478,K_h=0.4777773089382863,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.196, MAE_g(kcal/mol): 0.15, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.439, MAE_h(kcal/mol): 0.35200000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.196, MAE_g(kcal/mol): 0.15, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.439, MAE_h(kcal/mol): 0.35200000000000004)"""), +) + +entry( + index = 154, + label = "C[CH]O <=> C=CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6624022426253182,B_g=0.3486952610825353,E_g=-0.09684269034143486,L_g=-0.09360995803952187,A_g=-0.4756294845290788,K_g=0.5170172545440468,S_h=0.7096763710040871,B_h=0.7466805266958259,E_h=0.17681066467605852,L_h=-0.10066918980084212,A_h=-0.8946238448754368,K_h=0.6625635127174773,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41200000000000003, MAE_h(kcal/mol): 0.29600000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41200000000000003, MAE_h(kcal/mol): 0.29600000000000004)"""), +) + +entry( + index = 155, + label = "[CH2]CO <=> C=CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.633498243835198,B_g=1.4675578386462236,E_g=-0.2721579414356561,L_g=-0.15748757545192543,A_g=-1.1367635577933293,K_g=0.9348020891992126,S_h=0.78317155027615,B_h=2.367664866655064,E_h=-0.061341278690267724,L_h=-0.22991250774875208,A_h=-2.303384074012263,K_h=1.341078103641219,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23800000000000002, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.535, MAE_h(kcal/mol): 0.436)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23800000000000002, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.535, MAE_h(kcal/mol): 0.436)"""), +) + +entry( + index = 156, + label = "[CH2]C(C)OO <=> C=COO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3668088246154765,B_g=1.3965330239676859,E_g=-0.16569035877582716,L_g=0.028676754569350787,A_g=-0.5347203123878561,K_g=0.08335464626996109,S_h=-0.6058184316537388,B_h=2.1527284861008886,E_h=-0.06971999302379737,L_h=0.04453253681206698,A_h=-0.6133101604803944,K_h=0.16387973546840648,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.139, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.365, MAE_h(kcal/mol): 0.282)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.139, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.365, MAE_h(kcal/mol): 0.282)"""), +) + +entry( + index = 157, + label = "CCC(O)C[O] <=> C=O + CC[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06914088678377214,B_g=-0.2059125858520101,E_g=0.36474896571108295,L_g=-0.07925691983737748,A_g=0.7680121616132112,K_g=0.5890096897755381,S_h=0.02141960042219913,B_h=-0.7413512831958468,E_h=0.33925363023250366,L_h=-0.008759898187723464,A_h=1.4459989595080693,K_h=0.6136473615821812,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.204)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.204)"""), +) + +entry( + index = 158, + label = "CC(C[O])CO <=> C=O + C[CH]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.010658486999958089,B_g=-1.031886684678886,E_g=0.44698938225340057,L_g=-0.03575797770687453,A_g=0.5823316418684117,K_g=0.4099119219743166,S_h=0.20737134714017497,B_h=-3.1094046641638395,E_h=0.21780258991936363,L_h=0.16364516078890262,A_h=1.5588073889732377,K_h=-0.002059858904393551,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.243, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5870000000000001, MAE_h(kcal/mol): 0.462)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.243, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5870000000000001, MAE_h(kcal/mol): 0.462)"""), +) + +entry( + index = 159, + label = "[CH2]OC <=> C=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.009236378005465744,B_g=-0.06604743319781456,E_g=0.06925084366478959,L_g=-0.0377591929413921,A_g=0.1510514326830374,K_g=0.23686178262905483,S_h=0.14945339267891714,B_h=-0.2837473966948953,E_h=-0.031330380631238566,L_h=-0.10044194558007272,A_h=0.3804508083203747,K_h=0.427570997065719,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.035, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21899999999999997, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.035, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21899999999999997, MAE_h(kcal/mol): 0.134)"""), +) + +entry( + index = 160, + label = "[CH2]OC=O <=> C=O + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04781658232512146,B_g=0.08864723747626765,E_g=-0.023574755290141136,L_g=0.012967581501324526,A_g=-0.21562544367521816,K_g=-0.06390693924734155,S_h=-0.08627949930502524,B_h=0.15435746957229535,E_h=0.013832575631995124,L_h=0.0028515484477191857,A_h=-0.211564369536307,K_h=-0.1210918478351497,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.065, MAE_h(kcal/mol): 0.046)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.065, MAE_h(kcal/mol): 0.046)"""), +) + +entry( + index = 161, + label = "C[O] <=> C=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1634252470268677,B_g=-0.1128230903826375,E_g=0.1141645643310504,L_g=-0.05189964784023609,A_g=0.1319995704320807,K_g=0.31711564485432386,S_h=0.2464646835712454,B_h=-0.3240649197346267,E_h=0.08025386222526902,L_h=-0.02687346172066462,A_h=0.14055421577523824,K_h=0.40430412104242663,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.07400000000000001, MAE_h(kcal/mol): 0.059000000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.07400000000000001, MAE_h(kcal/mol): 0.059000000000000004)"""), +) + +entry( + index = 162, + label = "[CH2]O <=> C=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2529448090925404,B_g=-3.3068872224711785,E_g=0.37093587288299806,L_g=0.2911804818516748,A_g=0.26613230435589985,K_g=-1.0025355279059616,S_h=0.15857248334463092,B_h=-6.279600822612859,E_h=0.2701860480360765,L_h=0.4576771910882966,A_h=1.293606052876619,K_h=-1.9443821879490255,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.381, MAE_g(kcal/mol): 0.29600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.87, MAE_h(kcal/mol): 0.6970000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.381, MAE_g(kcal/mol): 0.29600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.87, MAE_h(kcal/mol): 0.6970000000000001)"""), +) + +entry( + index = 163, + label = "C[C](C)C=O <=> CC(C)=C=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5173324642696301,B_g=0.15529576829031094,E_g=-0.3676225055350056,L_g=0.2505844013800326,A_g=-1.240130356408466,K_g=-1.0424498757152956,S_h=-0.8037261565676788,B_h=0.7446573200851048,E_h=-0.077035790840825,L_h=0.23134194720197887,A_h=-1.6376538031214836,K_h=-1.3067715567637748,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.195, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.495, MAE_h(kcal/mol): 0.363)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.195, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.495, MAE_h(kcal/mol): 0.363)"""), +) + +entry( + index = 164, + label = "CC(C)[CH]O <=> CC(C)=CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6212123949961817,B_g=0.9728691614074538,E_g=0.1449818128508742,L_g=-0.1944624093087264,A_g=-0.24450012063040033,K_g=1.159077474181137,S_h=0.6733246261397182,B_h=1.1786717903784463,E_h=0.39398283514425547,L_h=-0.2222448479124686,A_h=-0.5438027507598974,K_h=1.60566368120414,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.258)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.258)"""), +) + +entry( + index = 165, + label = "C[C](C)CO <=> CC(C)=CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.37111180389262605,B_g=1.4807966471207246,E_g=-0.2213871842405325,L_g=-0.09989949163371996,A_g=-1.1842649303928672,K_g=0.6447211761577124,S_h=0.36691878149649393,B_h=2.360305086085629,E_h=0.05351234876182534,L_h=-0.1731820876024827,A_h=-2.414440523839887,K_h=1.132482569892383,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.16699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.505, MAE_h(kcal/mol): 0.39299999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.16699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.505, MAE_h(kcal/mol): 0.39299999999999996)"""), +) + +entry( + index = 166, + label = "CC(C)([CH]O)OO <=> CC(C)=CO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04770662544410401,B_g=0.9391490512287693,E_g=0.31995253238457405,L_g=-0.20582462034719617,A_g=1.0727466616649703,K_g=0.9058907599503581,S_h=-0.062294238325752295,B_h=1.189381590589546,E_h=0.06131928731406425,L_h=-0.22255272717931743,A_h=1.938957648485498,K_h=1.4299159330445836,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18100000000000002, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.455, MAE_h(kcal/mol): 0.354)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18100000000000002, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.455, MAE_h(kcal/mol): 0.354)"""), +) + +entry( + index = 167, + label = "C[C](C)C(O)OO <=> CC(C)=CO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.39978855846197675,B_g=0.12152434490048498,E_g=0.12944124033374135,L_g=0.01688204646554572,A_g=0.9275229436758576,K_g=0.3191461819237794,S_h=-0.481772408948587,B_h=-1.120167399218429,E_h=-0.3084950253825558,L_h=0.22575613764629246,A_h=1.965721153325145,K_h=0.16409231877170688,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.237, MAE_g(kcal/mol): 0.195, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.654, MAE_h(kcal/mol): 0.508)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.237, MAE_g(kcal/mol): 0.195, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.654, MAE_h(kcal/mol): 0.508)"""), +) + +entry( + index = 168, + label = "CC(C)([O])CO <=> CC(C)=O + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3776725644600005,B_g=0.7203275275453106,E_g=0.32978267754753404,L_g=-0.23951540869094265,A_g=1.2067254559553648,K_g=0.7518558305623806,S_h=0.26830945060004535,B_h=1.558411544201575,E_h=0.604330348530636,L_h=-0.34139412418297665,A_h=2.1219039071223307,K_h=1.26796410822335,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.158, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.295, MAE_h(kcal/mol): 0.23800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.158, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.295, MAE_h(kcal/mol): 0.23800000000000002)"""), +) + +entry( + index = 169, + label = "CC(C)(C)[O] <=> CC(C)=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.48899291080206614,B_g=0.11391532873407752,E_g=0.42914704569363576,L_g=-0.2579735037844051,A_g=1.367115893066151,K_g=0.9392003644399106,S_h=0.621674213896455,B_h=-0.10299294521967756,E_h=0.4013792680073625,L_h=-0.2461054910932551,A_h=2.2312890123584888,K_h=1.223600171962176,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.201, MAE_g(kcal/mol): 0.151, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.285, MAE_h(kcal/mol): 0.215)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.201, MAE_g(kcal/mol): 0.151, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.285, MAE_h(kcal/mol): 0.215)"""), +) + +entry( + index = 170, + label = "CC(C)([O])C=O <=> CC(C)=O + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1364784807188581,B_g=0.1864502179119216,E_g=0.33588894967336974,L_g=-0.14650654826764947,A_g=1.1365216526550908,K_g=0.4812299550022343,S_h=0.19386864215123215,B_h=0.13378820236329783,E_h=0.23163516555135877,L_h=-0.17395911622833934,A_h=2.152208023530739,K_h=0.6694394830104349,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14300000000000002, MAE_g(kcal/mol): 0.107, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27399999999999997, MAE_h(kcal/mol): 0.195)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14300000000000002, MAE_g(kcal/mol): 0.107, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27399999999999997, MAE_h(kcal/mol): 0.195)"""), +) + +entry( + index = 171, + label = "CC(C)[O] <=> CC(C)=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3404411645474921,B_g=-0.011963308654698485,E_g=0.20740799943384744,L_g=-0.14012904916863742,A_g=0.49416088420988624,K_g=0.630456103460382,S_h=0.4858847962986396,B_h=-0.23713300960223122,E_h=0.12963916271957276,L_h=-0.12744735555795828,A_h=0.7616859757253406,K_h=0.8309661412250681,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.099, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.159, MAE_h(kcal/mol): 0.13)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.099, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.159, MAE_h(kcal/mol): 0.13)"""), +) + +entry( + index = 172, + label = "C[C](C)O <=> CC(C)=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04499435571234026,B_g=-2.1750497329474308,E_g=0.4775134124238445,L_g=0.12057138526500043,A_g=0.10421713182833847,K_g=-0.06312258016275042,S_h=0.22967793306924816,B_h=-4.648485788682547,E_h=0.5324478701801622,L_h=0.3628210550639103,A_h=0.8052142396907814,K_h=-0.8933776668905723,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.332, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.489)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.332, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.489)"""), +) + +entry( + index = 173, + label = "CC(C)[CH]O <=> CC(C)C=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05501509280239715,B_g=-3.2754615458763916,E_g=0.43174935854438207,L_g=0.2080530798024831,A_g=0.4345276024047563,K_g=-0.5484356006800993,S_h=0.5069305433253793,B_h=-6.1868118759516,E_h=0.3578729954181251,L_h=0.38962854265596447,A_h=1.2360692822695547,K_h=-1.442172460048662,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.382, MAE_g(kcal/mol): 0.28800000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.82, MAE_h(kcal/mol): 0.64)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.382, MAE_g(kcal/mol): 0.28800000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.82, MAE_h(kcal/mol): 0.64)"""), +) + +entry( + index = 174, + label = "CC[C](C)O <=> CC=C(C)O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.685764414612159,B_g=1.0954930751181131,E_g=0.11818165571755454,L_g=-0.1983622133554786,A_g=-0.6481958135978638,K_g=1.098366614942036,S_h=0.6051660208263686,B_h=1.5544604269436813,E_h=0.4946007117339561,L_h=-0.21132246439806865,A_h=-1.1614378818936448,K_h=1.4673012725905166,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46399999999999997, MAE_h(kcal/mol): 0.34700000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46399999999999997, MAE_h(kcal/mol): 0.34700000000000003)"""), +) + +entry( + index = 175, + label = "C[CH]C(C)O <=> CC=C(C)O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5194436363851652,B_g=1.3918268694601392,E_g=-0.19257848141396075,L_g=-0.11553536011440126,A_g=-1.1396517585347208,K_g=0.8247352513007459,S_h=0.5135059648102229,B_h=2.396906066546971,E_h=0.07243226275556112,L_h=-0.19272509058865067,A_h=-2.4558576156897924,K_h=1.3870547408239817,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5, MAE_h(kcal/mol): 0.39299999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5, MAE_h(kcal/mol): 0.39299999999999996)"""), +) + +entry( + index = 176, + label = "C[CH]C(C)(O)OO <=> CC=C(C)O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6213076909597303,B_g=-0.07858251763380379,E_g=0.0989538624569699,L_g=-0.17021325181501157,A_g=0.8368964823412758,K_g=0.7590909933333286,S_h=0.9693725325910988,B_h=-0.42197785705129803,E_h=-0.0033500196416649565,L_h=-0.19605311885411217,A_h=1.5270371808179295,K_h=1.005526355069636,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.157, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.29100000000000004, MAE_h(kcal/mol): 0.21100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.157, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.29100000000000004, MAE_h(kcal/mol): 0.21100000000000002)"""), +) + +entry( + index = 177, + label = "C[C](O)C(C)OO <=> CC=C(C)O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1708216798899748,B_g=1.9910185664178932,E_g=0.31018103089149,L_g=-0.3300465740619759,A_g=0.7738911895182774,K_g=1.5766350646155334,S_h=-0.23020572609813192,B_h=3.159156487594868,E_h=0.07729235689653238,L_h=-0.32812599387353775,A_h=1.420137101092765,K_h=2.387244521934904,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.259, MAE_g(kcal/mol): 0.204, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.644, MAE_h(kcal/mol): 0.5)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.259, MAE_g(kcal/mol): 0.204, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.644, MAE_h(kcal/mol): 0.5)"""), +) + +entry( + index = 178, + label = "CC=C(C)[O] <=> CC=C=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4499875398758097,B_g=0.2547481019412266,E_g=-0.4110481430781636,L_g=0.22217887378385814,A_g=-1.236201230526776,K_g=-0.7009604555687704,S_h=-0.6447138456989778,B_h=0.8316625348048451,E_h=-0.2035448476807677,L_h=0.19474096674063726,A_h=-1.971094379577531,K_h=-0.8847717083362733,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.16899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42700000000000005, MAE_h(kcal/mol): 0.318)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.16899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42700000000000005, MAE_h(kcal/mol): 0.318)"""), +) + +entry( + index = 179, + label = "C[CH]CC <=> CC=CC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.39674641808716066,B_g=0.07909564974521854,E_g=0.061231321809250276,L_g=-0.09052383491229879,A_g=-0.0965714633682585,K_g=0.5859382275657841,S_h=0.4373278376413339,B_h=0.0785531957988658,E_h=0.18001407514303353,L_h=-0.09671074208421393,A_h=-0.20779651374677574,K_h=0.8358702181184464,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13, MAE_h(kcal/mol): 0.09300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13, MAE_h(kcal/mol): 0.09300000000000001)"""), +) + +entry( + index = 180, + label = "C[CH]C(C)O <=> CC=CC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5045701356128715,B_g=-0.7021773117186969,E_g=0.8906140839476671,L_g=-0.28192944292874006,A_g=2.5455091260126865,K_g=0.9679724149728098,S_h=0.5549010652839252,B_h=-1.7852599201993073,E_h=1.1908989955475868,L_h=-0.18570251112100292,A_h=4.141694524073123,K_h=0.9343549312164086,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.305, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.385, MAE_h(kcal/mol): 0.319)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.305, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.385, MAE_h(kcal/mol): 0.319)"""), +) + +entry( + index = 181, + label = "C[CH]C(C)OO <=> CC=CC + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6678414430063148,B_g=-0.5037784460695458,E_g=0.13892685393617998,L_g=-0.1506189356177021,A_g=0.3693305024201433,K_g=0.6007750760444052,S_h=1.0803556778313776,B_h=-0.8323882502195605,E_h=0.03954049441387478,L_h=-0.20016550620416473,A_h=0.33662199554681943,K_h=0.8233278032237226,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.15, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.159)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.15, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.159)"""), +) + +entry( + index = 182, + label = "C[CH]CC=O <=> CC=CC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2793271300779938,B_g=0.06672916586012276,E_g=0.17154739530468993,L_g=-0.10689274926642975,A_g=0.1694802059415619,K_g=0.6171293294810672,S_h=0.35033728383906254,B_h=0.0045668757915913955,E_h=0.11600450947340904,L_h=-0.08103822130986016,A_h=0.19173547865949367,K_h=0.6981968726258654,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10099999999999999, MAE_h(kcal/mol): 0.077)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10099999999999999, MAE_h(kcal/mol): 0.077)"""), +) + +entry( + index = 183, + label = "C[CH]CCO <=> CC=CCO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12722744179592338,B_g=0.5336500654126195,E_g=-0.11744127938537037,L_g=-0.02076718959482893,A_g=-0.5644966357673814,K_g=0.1525908290172817,S_h=-0.10667283550439485,B_h=1.434482808836175,E_h=0.060183066210217274,L_h=-0.06940478329821402,A_h=-1.257796761958603,K_h=0.5323452437578792,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23600000000000002, MAE_h(kcal/mol): 0.158)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23600000000000002, MAE_h(kcal/mol): 0.158)"""), +) + +entry( + index = 184, + label = "CC([CH]CO)OO <=> CC=CCO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11422320800092638,B_g=0.21393210770754942,E_g=0.03904935367866351,L_g=-0.049084751686189386,A_g=0.08277554002993587,K_g=0.006919953045364811,S_h=0.03561869899091908,B_h=0.35338675467261316,E_h=0.05060215664423018,L_h=-0.03816969863052391,A_h=0.2239748361738098,K_h=0.4890295630957386,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.079)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.079)"""), +) + +entry( + index = 185, + label = "C[CH]C(CO)OO <=> CC=CCO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6167041628744663,B_g=0.7458595153175622,E_g=0.3043533161975652,L_g=-0.008474010297078095,A_g=0.6212783691247922,K_g=0.675032623024856,S_h=-0.8192007549562009,B_h=-0.2782275612678193,E_h=-0.07934488534219145,L_h=0.23818126520126423,A_h=1.696158194281501,K_h=0.43483548167160513,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.223, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5820000000000001, MAE_h(kcal/mol): 0.461)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.223, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5820000000000001, MAE_h(kcal/mol): 0.461)"""), +) + +entry( + index = 186, + label = "CC(C)[CH]O <=> CC=CO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8216711195497264,B_g=-1.729079284458125,E_g=-0.020415327575573093,L_g=0.006707369742064409,A_g=-0.11721403516460098,K_g=-0.3337411252641622,S_h=1.395396802863839,B_h=-2.5118989727150196,E_h=0.20413128437952743,L_h=-0.06669251356645026,A_h=-0.21820576514976095,K_h=-0.5452615120480623,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.196, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.581, MAE_h(kcal/mol): 0.415)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.196, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.581, MAE_h(kcal/mol): 0.415)"""), +) + +entry( + index = 187, + label = "C[CH]C(C)O <=> CC=CO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1918454355405111,B_g=1.3208387070752738,E_g=-0.2119822056841733,L_g=-0.07207307027757079,A_g=-1.0433002089284973,K_g=0.4384567282864465,S_h=0.15001783800147336,B_h=2.30452029511611,E_h=-0.11030141257797067,L_h=-0.10922383514399966,A_h=-2.2332902275930064,K_h=0.7076824862283039,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45799999999999996, MAE_h(kcal/mol): 0.36200000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45799999999999996, MAE_h(kcal/mol): 0.36200000000000004)"""), +) + +entry( + index = 188, + label = "CC[CH]O <=> CC=CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.32999445003466,B_g=-1.3615154225929957,E_g=-0.056554489136641434,L_g=-0.08681462279264349,A_g=-0.2960698978275841,K_g=0.2629655461825973,S_h=1.8216996305684898,B_h=-1.7610913977516718,E_h=0.37180086701366866,L_h=-0.1771332048603764,A_h=-0.5183880503273977,K_h=0.35743316789405527,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.19399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.589, MAE_h(kcal/mol): 0.419)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.19399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.589, MAE_h(kcal/mol): 0.419)"""), +) + +entry( + index = 189, + label = "CC([O])C(C)O <=> CC=O + C[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10654088724717391,B_g=-0.2782495526440228,E_g=0.44491486243153794,L_g=-0.10085245126920453,A_g=0.8952249424916654,K_g=0.7968281948985173,S_h=0.01120094094631084,B_h=-0.9772307843544792,E_h=0.5119445770997751,L_h=-0.019513681151230006,A_h=1.7282656035385962,K_h=0.8817222375027227,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.157, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.314, MAE_h(kcal/mol): 0.252)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.157, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.314, MAE_h(kcal/mol): 0.252)"""), +) + +entry( + index = 190, + label = "CC([O])CCO <=> CC=O + [CH2]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.15840388279373752,B_g=2.522418180999022,E_g=0.12646507408753574,L_g=-0.31436672282888767,A_g=0.48222689739012575,K_g=1.480166227669558,S_h=-0.26550188490473314,B_h=4.863473482447864,E_h=0.22182701176460226,L_h=-0.4668036122127449,A_h=0.11892936250847319,K_h=2.7363282973303678,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.217, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.645, MAE_h(kcal/mol): 0.5)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.217, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.645, MAE_h(kcal/mol): 0.5)"""), +) + +entry( + index = 191, + label = "C=CC(C)[O] <=> CC=O + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3969003577205851,B_g=0.2607957303971863,E_g=0.29738938039979346,L_g=-0.21304512220067534,A_g=1.009228236730557,K_g=1.1051546197301798,S_h=0.5810341506724058,B_h=0.05343904417448038,E_h=0.14419745376628304,L_h=-0.22396017525634077,A_h=1.716544200022136,K_h=1.4726451770079643,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17800000000000002, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34700000000000003, MAE_h(kcal/mol): 0.255)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17800000000000002, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34700000000000003, MAE_h(kcal/mol): 0.255)"""), +) + +entry( + index = 192, + label = "C[CH]O <=> CC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09978220429396802,B_g=-2.9413832195104423,E_g=0.421933874298891,L_g=0.19047463975716025,A_g=0.11721403516460098,K_g=-0.5661313280651741,S_h=0.45949514485445175,B_h=-5.675996189496938,E_h=0.4615330123826418,L_h=0.3953389700101374,A_h=0.8273302336927579,K_h=-1.5321318496384044,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.26899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.77, MAE_h(kcal/mol): 0.583)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.26899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.77, MAE_h(kcal/mol): 0.583)"""), +) + +entry( + index = 193, + label = "CC[C](C)O <=> CCC(C)=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0037825167070002575,B_g=-2.136586815967527,E_g=0.4799397942649628,L_g=0.1251895742677333,A_g=-0.056620463265251914,K_g=-0.1447618990888393,S_h=0.19127365975922037,B_h=-4.601614835534176,E_h=0.571812433584409,L_h=0.34078569610801346,A_h=0.5933419908876256,K_h=-0.9271197684454603,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.662, MAE_h(kcal/mol): 0.475)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.662, MAE_h(kcal/mol): 0.475)"""), +) + +entry( + index = 194, + label = "CC[CH]C=O <=> CCC=C=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7296078883031833,B_g=0.36279173322897235,E_g=-0.46008891201194596,L_g=0.3108114503426568,A_g=-1.2803452530259143,K_g=-1.2156906069876543,S_h=-1.1313096964948637,B_h=1.1727194578860352,E_h=-0.19175013957696266,L_h=0.31783402981030456,A_h=-1.6412603888188557,K_h=-1.5609552133824451,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.555, MAE_h(kcal/mol): 0.424)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.555, MAE_h(kcal/mol): 0.424)"""), +) + +entry( + index = 195, + label = "CCC[CH]O <=> CCC=CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.1374746122905754,B_g=-1.9677736817708043,E_g=0.1091505305566547,L_g=-0.039562485790078275,A_g=-0.04566142745717946,K_g=0.08989341546113207,S_h=1.7656216212495908,B_h=-3.13662998790376,E_h=0.504577466071606,L_h=-0.08177859764204432,A_h=-0.13382485465697033,K_h=-0.034555782474417075,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.304, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6409999999999999, MAE_h(kcal/mol): 0.47)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.304, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6409999999999999, MAE_h(kcal/mol): 0.47)"""), +) + +entry( + index = 196, + label = "CCC([CH]O)OO <=> CCC=CO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2936801682801382,B_g=0.046079263605045766,E_g=0.21946660405209437,L_g=-0.12974178914185572,A_g=0.6337034966797639,K_g=0.49855182899184974,S_h=0.3645803651601895,B_h=0.10572720632764478,E_h=0.17327738356603115,L_h=-0.15362442369884569,A_h=1.1590408218874644,K_h=0.8122148277822258,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.207, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.207, MAE_h(kcal/mol): 0.154)"""), +) + +entry( + index = 197, + label = "CC[CH]C(O)OO <=> CCC=CO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9327862130472261,B_g=-0.013634653246163716,E_g=0.0985360263091036,L_g=-0.23708169639108975,A_g=0.5648924805390442,K_g=1.0016778642340254,S_h=1.3167703024776283,B_h=-0.1651845571231469,E_h=0.05873896583952143,L_h=-0.2805806385215927,A_h=0.970098248005814,K_h=1.3084502318139746,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17300000000000001, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.284, MAE_h(kcal/mol): 0.22699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17300000000000001, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.284, MAE_h(kcal/mol): 0.22699999999999998)"""), +) + +entry( + index = 198, + label = "CCC([O])CO <=> CCC=O + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2541689957012014,B_g=0.17376852430124243,E_g=0.1955986304125734,L_g=-0.12534351390115775,A_g=0.38822842503767563,K_g=0.7012316825419469,S_h=0.32223230505100253,B_h=0.24552638485322986,E_h=0.26064179076376187,L_h=-0.16281681895190447,A_h=0.7199463436911168,K_h=0.9774213762815762,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11199999999999999, MAE_h(kcal/mol): 0.086)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11199999999999999, MAE_h(kcal/mol): 0.086)"""), +) + +entry( + index = 199, + label = "CCC[O] <=> CCC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21391011633134593,B_g=-0.19308428306664105,E_g=0.17741176229228725,L_g=-0.08649208260832565,A_g=0.4434487706846386,K_g=0.5916706462961603,S_h=0.36098110992155164,B_h=-0.5223464980440258,E_h=0.08388243929884484,L_h=-0.07460940899970661,A_h=0.6194384239824337,K_h=0.7818667286214097,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.095, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.141)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.095, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.141)"""), +) + +entry( + index = 200, + label = "CC[CH]O <=> CCC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07498326239516594,B_g=-3.07989956775749,E_g=0.4456918910573946,L_g=0.1913909470989723,A_g=0.25140541275829614,K_g=-0.5693420689908837,S_h=0.467719919554557,B_h=-5.905813401282142,E_h=0.40742689646332225,L_h=0.39651917386639124,A_h=1.0529690839992982,K_h=-1.5189663457512486,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.366, MAE_g(kcal/mol): 0.275, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7909999999999999, MAE_h(kcal/mol): 0.609)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.366, MAE_g(kcal/mol): 0.275, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7909999999999999, MAE_h(kcal/mol): 0.609)"""), +) + +entry( + index = 201, + label = "CCC[CH]O <=> CCCC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.15650529398150287,B_g=-3.1732163074476323,E_g=0.4342930277252524,L_g=0.1796475522063087,A_g=0.37526817399508555,K_g=-0.5960322692431859,S_h=0.5930634334557147,B_h=-6.025072634433667,E_h=0.3837568452096327,L_h=0.3802089031821363,A_h=1.1092963289151705,K_h=-1.5256077413647027,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.377, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.799, MAE_h(kcal/mol): 0.617)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.377, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.799, MAE_h(kcal/mol): 0.617)"""), +) + +entry( + index = 202, + label = "CCC[CH]OO <=> CCCC=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7822699038518071,B_g=-1.5481415715145452,E_g=0.2221275605727166,L_g=-0.10809494449888718,A_g=0.6517364251666257,K_g=0.17185527457153882,S_h=1.267744194461315,B_h=-2.410130214104003,E_h=0.14357436477385083,L_h=-0.14948271451385514,A_h=0.6171953036096777,K_h=0.15661525086252034,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.267, MAE_g(kcal/mol): 0.18100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.43700000000000006, MAE_h(kcal/mol): 0.324)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.267, MAE_g(kcal/mol): 0.18100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.43700000000000006, MAE_h(kcal/mol): 0.324)"""), +) + +entry( + index = 203, + label = "COC[O] <=> COC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.743301185219223,B_g=-0.33876981995602684,E_g=-0.3254943591878535,L_g=0.2577022768112287,A_g=-0.16914300483977507,K_g=-0.7595601426923365,S_h=-0.8067169837313533,B_h=-0.4985151766981773,E_h=-0.38488573585474517,L_h=0.30220549178835776,A_h=0.09215119675135702,K_h=-1.0455066770075807,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.121, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17, MAE_h(kcal/mol): 0.141)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.121, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17, MAE_h(kcal/mol): 0.141)"""), +) + +entry( + index = 204, + label = "[CH2]CCC <=> C[CH2] + C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10161481897759217,B_g=0.06603277228034557,E_g=0.040310192580996926,L_g=-0.04933398728316227,A_g=-0.027797099521211194,K_g=0.138912193018711,S_h=0.16139470995741212,B_h=0.02339149382177872,E_h=0.021060407944208798,L_h=-0.04668769168000898,A_h=-0.18505010029363272,K_h=0.19631701536855403,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.052000000000000005, MAE_h(kcal/mol): 0.040999999999999995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.052000000000000005, MAE_h(kcal/mol): 0.040999999999999995)"""), +) + +entry( + index = 205, + label = "CCC[O] <=> C[CH2] + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.38216613566424684,B_g=-0.08020987947286204,E_g=0.3697043558156026,L_g=-0.20694618053357414,A_g=1.1281722601564992,K_g=0.8693630840763615,S_h=0.5794727629619579,B_h=-0.547797850770198,E_h=0.18874465149581907,L_h=-0.20007754069935083,A_h=1.9046950843604606,K_h=1.1104398804777518,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.154, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.382, MAE_h(kcal/mol): 0.285)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.154, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.382, MAE_h(kcal/mol): 0.285)"""), +) + +entry( + index = 206, + label = "CCC(C)[O] <=> C[CH2] + CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4454646468366252,B_g=0.0681219530196771,E_g=0.42271823338348224,L_g=-0.24839992467715252,A_g=1.426294686429742,K_g=1.215038196160284,S_h=0.6184781338882146,B_h=-0.26658679279743863,E_h=0.32129400633298694,L_h=-0.2507823237658639,A_h=2.488639427150462,K_h=1.585028439866532,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.215, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37200000000000005, MAE_h(kcal/mol): 0.276)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.215, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37200000000000005, MAE_h(kcal/mol): 0.276)"""), +) + +entry( + index = 207, + label = "[CH2]CC(C)O <=> C[CH]O + C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.047508703058272615,B_g=3.0776564473847343,E_g=-0.11648098929115133,L_g=-0.22499376993790485,A_g=-1.3742704207910197,K_g=0.9600995022919605,S_h=-0.5375278780831684,B_h=5.247882738484867,E_h=0.019704273078326923,L_h=-0.3308675854402396,A_h=-2.843184394303125,K_h=1.666697080627559,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.386, MAE_g(kcal/mol): 0.302, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.767, MAE_h(kcal/mol): 0.629)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.386, MAE_g(kcal/mol): 0.302, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.767, MAE_h(kcal/mol): 0.629)"""), +) + +entry( + index = 208, + label = "COC[O] <=> C[O] + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5184466939972736,B_g=-0.2374335584103456,E_g=-0.2183010611133094,L_g=0.1584185437112065,A_g=-0.15112473727038234,K_g=-0.501271429182348,S_h=-0.5609267023636815,B_h=-0.4284286607376551,E_h=-0.2920088236886729,L_h=0.19850882253016852,A_h=0.12595927243485544,K_h=-0.8316552043461107,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.1, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.091)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.1, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.091)"""), +) + +entry( + index = 209, + label = "CC(C)C([O])O <=> O=CO + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3863444971429099,B_g=-0.25102422890410236,E_g=0.31751882008472115,L_g=-0.1803879285384929,A_g=0.6863141990172462,K_g=0.8092313310772855,S_h=0.7372902090569358,B_h=-0.7399951483299649,E_h=0.18882528654189848,L_h=-0.20146299740017068,A_h=1.0063693578241033,K_h=0.9086616733519979,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.154)"""), +) + +entry( + index = 210, + label = "CCCC([O])O <=> O=CO + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04026620982858994,B_g=0.1794276384442738,E_g=0.1788485322042486,L_g=-0.08696123196733342,A_g=0.4592092569638064,K_g=0.5927628846476004,S_h=0.15759020187420839,B_h=0.02352344207899966,E_h=0.07427220789791979,L_h=-0.07276946385734798,A_h=0.7620744900382689,K_h=0.6549838183860077,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.062, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.10300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.062, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.10300000000000001)"""), +) + +entry( + index = 211, + label = "[O]CO <=> O=CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3136043551205,B_g=0.6615152571184443,E_g=-0.04684163131343341,L_g=0.013334104438049357,A_g=-0.2933429671783513,K_g=0.3083117639141934,S_h=-0.25701321369018604,B_h=0.5747739389131457,E_h=-0.11424519937712985,L_h=0.027826421356149177,A_h=-0.06818059668955308,K_h=0.32535508047189804,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.156, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.10800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.156, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.10800000000000001)"""), +) + +entry( + index = 212, + label = "CCCC[O] <=> [CH2]CC + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21695225670616203,B_g=0.06676581815379523,E_g=0.3014431240799701,L_g=-0.13813516439285434,A_g=0.570881465325128,K_g=0.5977842488807306,S_h=0.261411488930884,B_h=-0.09613163584418871,E_h=0.28011881962131946,L_h=-0.1386409660455346,A_h=1.0701516792729584,K_h=0.8045178461110042,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.146)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.146)"""), +) + +entry( + index = 213, + label = "[CH2]C(C)CO <=> [CH2]O + C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05817452051696519,B_g=0.5323012610054721,E_g=-0.16559506281227868,L_g=-6.597412861046961e-05,A_g=-1.0703422712000552,K_g=-0.0638116432837931,S_h=0.02845684080731589,B_h=1.2090418809154662,E_h=0.08951956206567276,L_h=-0.10247248264952828,A_h=-2.0999125309188402,K_h=0.16086691692852836,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.153, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34299999999999997, MAE_h(kcal/mol): 0.266)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.153, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34299999999999997, MAE_h(kcal/mol): 0.266)"""), +) + +entry( + index = 214, + label = "O=[C]OCO <=> [CH2]O + O=C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.343923132446378,B_g=0.7458595153175622,E_g=-0.041270482675215985,L_g=-0.12597393335232446,A_g=-0.24201509511940597,K_g=0.5019824836795942,S_h=0.23578420519508383,B_h=1.337090334089653,E_h=0.02330352831696476,L_h=-0.1732480617310932,A_h=-0.36383265836927087,K_h=0.7917115347018385,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.198, MAE_h(kcal/mol): 0.156)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.198, MAE_h(kcal/mol): 0.156)"""), +) + +entry( + index = 215, + label = "CC[C](C)O <=> [CH3] + C=C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0729160730320379,B_g=0.5949766831854183,E_g=-0.14199831614593406,L_g=-0.01612700921589257,A_g=-0.615399341219726,K_g=-0.038440925603700285,S_h=0.0036798902847173043,B_h=1.040829844334972,E_h=0.034555782474417075,L_h=-0.04750137259953811,A_h=-0.9658685733160094,K_h=-0.0009163073418120778,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.289, MAE_h(kcal/mol): 0.205)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.289, MAE_h(kcal/mol): 0.205)"""), +) + +entry( + index = 216, + label = "[CH2]C(C)CO <=> [CH3] + C=CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12290980160130487,B_g=1.1366096181599048,E_g=-0.09486346648312079,L_g=-0.09948165548585365,A_g=-0.4238764458635327,K_g=0.3747257200487328,S_h=-0.1256587236267411,B_h=2.3375146898800794,E_h=-0.02339149382177872,L_h=-0.15811799490309214,A_h=-1.0925022479544386,K_h=0.8601926801995062,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.326, MAE_h(kcal/mol): 0.267)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.326, MAE_h(kcal/mol): 0.267)"""), +) + +entry( + index = 217, + label = "CC[CH]O <=> [CH3] + C=CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4613204290793414,B_g=-0.27606507594114277,E_g=-0.09058980904090926,L_g=-0.037942454409754515,A_g=-0.3955075705610307,K_g=-0.04345495937809597,S_h=0.6191818579267262,B_h=-0.1323807542862745,E_h=0.04706887553420281,L_h=-0.08081097708909077,A_h=-0.8027145532623181,K_h=-0.04833704489527073,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.298, MAE_h(kcal/mol): 0.228)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.298, MAE_h(kcal/mol): 0.228)"""), +) + +entry( + index = 218, + label = "[CH2]CC <=> [CH3] + C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09588240024721582,B_g=0.1080802835814182,E_g=0.00919972571179326,L_g=-0.03720207807757036,A_g=-0.13831842586121676,K_g=0.064031557045828,S_h=0.12779921757721413,B_h=0.1467264620296844,E_h=0.02031270115329014,L_h=-0.04472312873916389,A_h=-0.2371110182260277,K_h=0.11121771991978274,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.073, MAE_h(kcal/mol): 0.049)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.073, MAE_h(kcal/mol): 0.049)"""), +) + +entry( + index = 219, + label = "CC(C)[O] <=> [CH3] + CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4046999658140895,B_g=0.12596660289358996,E_g=0.3158474754932559,L_g=-0.20084723886647296,A_g=0.943408047753512,K_g=0.9986943675290852,S_h=0.5187252514291845,B_h=-0.04937797003556925,E_h=0.24705112027000514,L_h=-0.18282164083834576,A_h=1.507670108841389,K_h=1.240335609253032,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.159, MAE_g(kcal/mol): 0.121, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.253, MAE_h(kcal/mol): 0.19399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.159, MAE_g(kcal/mol): 0.121, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.253, MAE_h(kcal/mol): 0.19399999999999998)"""), +) + +entry( + index = 220, + label = "CCC(C)[O] <=> [CH3] + CCC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.40464132214421356,B_g=0.12075464673336285,E_g=0.2864376750504555,L_g=-0.19051862250956722,A_g=0.7855979321172685,K_g=0.998349835968564,S_h=0.5649437937501857,B_h=-0.10405586173617955,E_h=0.19557663903636988,L_h=-0.18800427516363485,A_h=1.2450417637605788,K_h=1.3015596006035477,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.256, MAE_h(kcal/mol): 0.198)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.256, MAE_h(kcal/mol): 0.198)"""), +) + +entry( + index = 221, + label = "[CH]=CC=C <=> [CH]=C + C#C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4396369321427004,B_g=0.2537658204708041,E_g=-0.037092121196552905,L_g=-0.10343277274374733,A_g=-0.12274120105041145,K_g=0.37405131784515916,S_h=0.4797052195854589,B_h=0.5441326214029497,E_h=0.07630274496737535,L_h=-0.17462618797317853,A_h=-0.4241476728367091,K_h=0.7258180411374485,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.095, MAE_h(kcal/mol): 0.071)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.095, MAE_h(kcal/mol): 0.071)"""), +) + +entry( + index = 222, + label = "C=CC[O] <=> [CH]=C + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.17716985715404887,B_g=0.1430099194512946,E_g=0.23826190024734373,L_g=-0.13763669319890856,A_g=0.6332783300731631,K_g=0.5963621398862381,S_h=0.3196959663288667,B_h=-0.1407887904547421,E_h=0.06874504201210932,L_h=-0.15074355341618856,A_h=1.1296530128208675,K_h=0.7732314482321727,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.293, MAE_h(kcal/mol): 0.21100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.293, MAE_h(kcal/mol): 0.21100000000000002)"""), +) + +entry( + index = 223, + label = "[CH2]C(O)CC <=> [H] + C=C(O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.655269706276653,B_g=1.338556425836552,E_g=-0.22168040258991237,L_g=-0.1588290494003383,A_g=-1.0761040117653695,K_g=0.9967517959644436,S_h=0.8903501874332252,B_h=2.0182585510752826,E_h=-0.06318855429136089,L_h=-0.23582818794749083,A_h=-2.310443305773583,K_h=1.4868735974116225,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20800000000000002, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.457, MAE_h(kcal/mol): 0.382)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20800000000000002, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.457, MAE_h(kcal/mol): 0.382)"""), +) + +entry( + index = 224, + label = "[CH2]CCCO <=> [H] + C=CCCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3377215643569939,B_g=0.3132524931012442,E_g=-0.04327902836846805,L_g=-0.06245550841791122,A_g=-0.27786836878982896,K_g=0.23314524005066506,S_h=0.3953463004688718,B_h=0.6873917764512173,E_h=0.08222575562484861,L_h=-0.08273888773626337,A_h=-0.8170529305469936,K_h=0.5571002029042743,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.183, MAE_h(kcal/mol): 0.126)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.183, MAE_h(kcal/mol): 0.126)"""), +) + +entry( + index = 225, + label = "C[CH]CO <=> [H] + C=CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6222020069253388,B_g=-0.5627299952123677,E_g=-0.15177714809775256,L_g=-0.013414739484128819,A_g=-0.39791929148468014,K_g=0.1397551957731781,S_h=1.0925169088719076,B_h=-0.9885196908056041,E_h=-0.05063147847916817,L_h=-0.0095442572723146,A_h=-1.1077935848745986,K_h=0.12693422344654348,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.08800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.253)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.08800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.253)"""), +) + +entry( + index = 226, + label = "C[CH]C <=> [H] + C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.33090423773391203,B_g=0.1310759326315341,E_g=0.04824907939045677,L_g=-0.07353183156573562,A_g=-0.1527081163570336,K_g=0.5181021624367522,S_h=0.318889615868072,B_h=0.22854904242413568,E_h=0.15594817911768113,L_h=-0.046731674432415965,A_h=-0.27730392346727273,K_h=0.642529368996098,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.114)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.114)"""), +) + +entry( + index = 227, + label = "[CH2]CC <=> [H] + C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.25853061864822685,B_g=0.1021865947588829,E_g=0.020488632162918057,L_g=-0.05420141188286802,A_g=-0.10349874687235781,K_g=0.47735947279042,S_h=0.28967040735236854,B_h=0.14357436477385083,E_h=0.08828071453954282,L_h=-0.05478784858162775,A_h=-0.14185903742997863,K_h=0.667269667225024,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.086, MAE_h(kcal/mol): 0.057999999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.086, MAE_h(kcal/mol): 0.057999999999999996)"""), +) + +entry( + index = 228, + label = "CC[CH]CO <=> [H] + CC=CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5233214490557139,B_g=-1.084475395640165,E_g=-0.14552426679722694,L_g=0.04838102764767771,A_g=-0.376382403722729,K_g=-0.12632579537158029,S_h=1.1134013858064886,B_h=-2.3529672968923983,E_h=-0.1110931021212963,L_h=0.07689651212486956,A_h=-0.7895637102926312,K_h=-0.302784598028383,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.12300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.375, MAE_h(kcal/mol): 0.29100000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.12300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.375, MAE_h(kcal/mol): 0.29100000000000004)"""), +) + +entry( + index = 229, + label = "C[CH]CO <=> [H] + CC=CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.28302168128018007,B_g=1.6390905730334449,E_g=-0.25559843515442826,L_g=-0.08388243929884484,A_g=-1.1631312178613136,K_g=0.7224533605783147,S_h=0.23354108482232788,B_h=2.6364141447791787,E_h=0.001304821654740399,L_h=-0.14136789669476735,A_h=-2.304923470346507,K_h=1.1767145578963358,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.237, MAE_g(kcal/mol): 0.18600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.534, MAE_h(kcal/mol): 0.41700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.237, MAE_g(kcal/mol): 0.18600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.534, MAE_h(kcal/mol): 0.41700000000000004)"""), +) + +entry( + index = 230, + label = "CC[CH]CO <=> [H] + CCC=CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.4165744981477997,B_g=0.10402653990124155,E_g=-0.30601733033029604,L_g=-0.1835620171705299,A_g=-1.1908916650888521,K_g=0.5002671563357219,S_h=2.05630363190732,B_h=0.33620415939895304,E_h=0.10849811972928451,L_h=-0.3431534342792559,A_h=-2.3889305274438386,K_h=0.7377007147460676,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.258, MAE_g(kcal/mol): 0.20199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.486)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.258, MAE_g(kcal/mol): 0.20199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.486)"""), +) + +entry( + index = 231, + label = "CCCC[O] <=> [H] + CCCC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04529490452045463,B_g=-0.05342438325701138,E_g=0.082452999845618,L_g=-0.015789808114105724,A_g=-0.0345044692632756,K_g=0.20675558860647725,S_h=0.04262661754109786,B_h=-0.0991811066777393,E_h=0.08468145930090498,L_h=0.00700791855017877,A_h=-0.12152434490048498,K_h=0.2737779728159799,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.024, MAE_g(kcal/mol): 0.017, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.052000000000000005, MAE_h(kcal/mol): 0.039)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.024, MAE_g(kcal/mol): 0.017, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.052000000000000005, MAE_h(kcal/mol): 0.039)"""), +) + +entry( + index = 232, + label = "[CH2]C(O)CC <=> [OH] + C=CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.30628122684473785,B_g=-0.7503384256043397,E_g=0.6217841707774725,L_g=-0.14726158551730265,A_g=2.0628057488048186,K_g=0.6874724114972967,S_h=0.29291780057175054,B_h=-1.6874276179287155,E_h=0.8358775485771808,L_h=-0.04899678618137542,A_h=3.4089491994315746,K_h=0.6328018502554209,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.209, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.38799999999999996, MAE_h(kcal/mol): 0.317)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.209, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.38799999999999996, MAE_h(kcal/mol): 0.317)"""), +) + +entry( + index = 233, + label = "C#CC + [CH2]C=C <=> C=CC + C#C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08671932682909504,B_g=-0.08293681012209479,E_g=-0.2272442207693953,L_g=0.09717989144322171,A_g=0.31968863587013224,K_g=-0.05110795829691045,S_h=0.023398824280513215,B_h=-0.06540235282917886,E_h=-0.07383238037384998,L_h=0.10816824908623215,A_h=0.3764410473926051,K_h=-1.0791974653513272,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.099, MAE_h(kcal/mol): 0.07200000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.099, MAE_h(kcal/mol): 0.07200000000000001)"""), +) + +entry( + index = 234, + label = "C#CC + [CH3] <=> C + C#C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16435621528614877,B_g=-0.07848722167025533,E_g=-0.18408247974067915,L_g=0.12278518380281843,A_g=0.192036027467608,K_g=0.3660684482832923,S_h=-0.03629310119449278,B_h=-0.06043230180719015,E_h=-0.020569267208997523,L_h=0.10289764925612908,A_h=0.3621979660714781,K_h=-0.5861801327040224,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.076, MAE_h(kcal/mol): 0.057999999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.076, MAE_h(kcal/mol): 0.057999999999999996)"""), +) + +entry( + index = 235, + label = "C#CC + [CH]=C=C <=> C=C=C + C#C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3771740932660547,B_g=-0.1820592731299581,E_g=-0.2594615869075079,L_g=0.1933481795810829,A_g=0.24360580466479176,K_g=-0.18501344799996025,S_h=-0.2454310888896814,B_h=-0.23233155913113593,E_h=-0.1362439060393542,L_h=0.2004587245535446,A_h=0.4864492416211958,K_h=-1.1395711234886414,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.127, MAE_h(kcal/mol): 0.096)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.127, MAE_h(kcal/mol): 0.096)"""), +) + +entry( + index = 236, + label = "C#CC + [CH]=C <=> C=C + C#C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3053062758330498,B_g=-0.12501364325810538,E_g=-0.22251607488564495,L_g=0.171459429799876,A_g=0.3035029829843637,K_g=0.22117460093723207,S_h=-0.19390529444490462,B_h=-0.14228420403657943,E_h=-0.08262160039651142,L_h=0.16747166024830984,A_h=0.5449243109462754,K_h=-0.694502321423679,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.08)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.08)"""), +) + +entry( + index = 237, + label = "C#CC + [H] <=> [H][H] + C#C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.18567318928606497,B_g=0.21088996733273332,E_g=-0.1556622912270358,L_g=0.1299690333626251,A_g=-0.051914308757705085,K_g=1.0887637139998454,S_h=-0.12573202821408608,B_h=0.47134849662813283,E_h=0.03531815018280472,L_h=0.15723100939621806,A_h=-0.04585934984301087,K_h=-0.08750368591368618,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.15)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.15)"""), +) + +entry( + index = 238, + label = "C#CC + [OH] <=> O + C#C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2998963972869913,B_g=-1.9707718393932134,E_g=0.4525458699741489,L_g=0.06079149428518048,A_g=1.5644151899051275,K_g=0.4505226633634279,S_h=1.0806782180156955,B_h=-3.506070447204921,E_h=0.6058111011950043,L_h=0.04249466928387692,A_h=2.412615239614997,K_h=-0.6934613962833804,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.395, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.733, MAE_h(kcal/mol): 0.522)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.395, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.733, MAE_h(kcal/mol): 0.522)"""), +) + +entry( + index = 239, + label = "C#CC + [O] <=> [OH] + C#C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3316959272772376,B_g=0.5033166271692726,E_g=-0.03304570797511078,L_g=-0.060908781624932434,A_g=0.37023947930322093,K_g=1.567552626243492,S_h=0.55446856821859,B_h=0.6933294480261596,E_h=0.09620494043153366,L_h=-0.08913837821147892,A_h=0.2485025510994355,K_h=0.8715768826141793,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.114)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.114)"""), +) + +entry( + index = 240, + label = "C#CC=C + [H] <=> [H][H] + C#C[C]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2790925553984899,B_g=0.13057013097885384,E_g=-0.11225131460134677,L_g=0.1337002368584839,A_g=0.008474010297078095,K_g=1.0455726511361911,S_h=-0.18589310304809983,B_h=0.25017389569090076,E_h=0.04389478690216577,L_h=0.1419909856871996,A_h=0.09666675933180696,K_h=-0.15267879452209565,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.049, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16, MAE_h(kcal/mol): 0.10099999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.049, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16, MAE_h(kcal/mol): 0.10099999999999999)"""), +) + +entry( + index = 241, + label = "C#CC=C + [H] <=> [H][H] + [CH]=CC#C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.19457969664847835,B_g=0.09903449750304937,E_g=-0.1571943571025456,L_g=0.1267509619781811,A_g=0.015899764995123175,K_g=1.0104157710455453,S_h=-0.10276570099890815,B_h=0.2685953384906907,E_h=0.02579588428669361,L_h=0.13823046035640282,A_h=0.018194198579020614,K_h=-0.16623281272217988,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.191, MAE_h(kcal/mol): 0.11599999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.191, MAE_h(kcal/mol): 0.11599999999999999)"""), +) + +entry( + index = 242, + label = "C#CC=C + [OH] <=> O + C#C[C]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07578228239722608,B_g=-1.1927389406899453,E_g=0.24735166907811953,L_g=0.10212795108900694,A_g=1.2621290630706903,K_g=0.4168831882308229,S_h=0.08103089085112566,B_h=-1.8821539237518836,E_h=0.34467083923729663,L_h=0.08478408572318792,A_h=1.983768742729476,K_h=-0.525095420069462,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.247, MAE_g(kcal/mol): 0.18100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45, MAE_h(kcal/mol): 0.368)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.247, MAE_g(kcal/mol): 0.18100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45, MAE_h(kcal/mol): 0.368)"""), +) + +entry( + index = 243, + label = "C#CC=C + [OH] <=> O + [CH]=CC#C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1391174458632769,B_g=-2.7819750638700786,E_g=0.2830510031151181,L_g=0.20928459686987855,A_g=1.3786320437380453,K_g=0.2674884392217817,S_h=0.8525470117394263,B_h=-5.648851500803097,E_h=0.22101333084507316,L_h=0.3771814237247892,A_h=2.427048912863221,K_h=-1.3544195385380027,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.42700000000000005, MAE_g(kcal/mol): 0.308, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.868, MAE_h(kcal/mol): 0.654)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.42700000000000005, MAE_g(kcal/mol): 0.308, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.868, MAE_h(kcal/mol): 0.654)"""), +) + +entry( + index = 244, + label = "C#C[CH2] + [CH]=O <=> C#CC + [C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5796120416779135,B_g=0.19153022581492776,E_g=0.1056685626577688,L_g=-0.11406193790876742,A_g=0.2912904387326923,K_g=1.4528089556724164,S_h=0.7786046744845586,B_h=0.15615343196224704,E_h=0.3338950648975866,L_h=-0.10830752780218758,A_h=0.09464355272108589,K_h=0.8443075761218519,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.155, MAE_h(kcal/mol): 0.12300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.155, MAE_h(kcal/mol): 0.12300000000000001)"""), +) + +entry( + index = 245, + label = "C#C[CH2] + [O]O <=> C#CC + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6841223918556318,B_g=-4.914383518358943,E_g=0.24837793330094907,L_g=0.5776768005720063,A_g=0.8060865642801865,K_g=-1.7073151524754049,S_h=-0.19668353830527885,B_h=-8.170302061249165,E_h=0.27808828255186385,L_h=0.7467831531181088,A_h=2.081175878393467,K_h=-3.8725933839297517,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5870000000000001, MAE_g(kcal/mol): 0.46799999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.185, MAE_h(kcal/mol): 0.9520000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5870000000000001, MAE_g(kcal/mol): 0.46799999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.185, MAE_h(kcal/mol): 0.9520000000000001)"""), +) + +entry( + index = 246, + label = "C + CC(=O)O[O] <=> CC(=O)OO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3871141953100321,B_g=0.09702595180979727,E_g=0.13923473320302884,L_g=-0.12377479573197546,A_g=-0.06656789576796383,K_g=1.1409272583545234,S_h=0.6920392872888881,B_h=-0.24630341347908652,E_h=0.25286417404646094,L_h=-0.07418424239310581,A_h=-0.20090588253634892,K_h=0.24110611823632838,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.324, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.368, MAE_h(kcal/mol): 0.28600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.324, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.368, MAE_h(kcal/mol): 0.28600000000000003)"""), +) + +entry( + index = 247, + label = "C + CC(C)O[O] <=> CC(C)OO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06738157668749295,B_g=-0.08805347031877343,E_g=-0.11225131460134677,L_g=0.06535837007677188,A_g=0.18711728965676078,K_g=0.38393277621926064,S_h=0.06392160016481055,B_h=-0.11082920560685444,E_h=0.045038338464747245,L_h=0.14347906881030237,A_h=0.055388946197856476,K_h=-0.6544633558158585,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.24100000000000002, MAE_h(kcal/mol): 0.16)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.24100000000000002, MAE_h(kcal/mol): 0.16)"""), +) + +entry( + index = 248, + label = "C + CCC(C)O[O] <=> CCC(C)OO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07696248625348004,B_g=-0.01944037656388504,E_g=-0.1771332048603764,L_g=0.08039314094122446,A_g=0.21163767412365195,K_g=0.18672144488509795,S_h=0.017519796375446928,B_h=0.035406115687618686,E_h=-0.009844806080428965,L_h=0.16397503143195494,A_h=0.06676581815379523,K_h=-0.9165565774090506,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.165)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.165)"""), +) + +entry( + index = 249, + label = "C + CCCCO[O] <=> CCCCOO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07791544588896461,B_g=-0.017549118210384913,E_g=0.11475100102981013,L_g=0.0034599765226824056,A_g=-0.018546060598276452,K_g=0.6114482239618323,S_h=0.048886829300357974,B_h=-0.03978239955211317,E_h=0.28667958018869394,L_h=0.09292822537721368,A_h=-0.18548992781770252,K_h=-0.4594365011845758,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.177, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28800000000000003, MAE_h(kcal/mol): 0.198)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.177, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28800000000000003, MAE_h(kcal/mol): 0.198)"""), +) + +entry( + index = 250, + label = "C + CCO[O] <=> CCOO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04794120012360791,B_g=-0.13027691262947397,E_g=-0.16503061748972248,L_g=0.062272246949548804,A_g=0.09079506188547515,K_g=0.4707400685531696,S_h=0.0924737369356749,B_h=-0.18821685846693526,E_h=-0.022944335838974428,L_h=0.13773931962119154,A_h=-0.013180164804624927,K_h=-0.6080542215677602,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.138, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.183)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.138, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.183)"""), +) + +entry( + index = 251, + label = "C + CO[O] <=> COO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.14259941376216279,B_g=-0.18500611754122576,E_g=-0.07815002056846848,L_g=0.08184457177065478,A_g=0.14309788495610856,K_g=0.3990335212123236,S_h=0.013795923338322642,B_h=-0.3150924382436028,E_h=0.06298330144679498,L_h=0.12752066014530325,A_h=0.14465194220782185,K_h=-0.6764180797256758,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.179, MAE_h(kcal/mol): 0.12300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.179, MAE_h(kcal/mol): 0.12300000000000001)"""), +) + +entry( + index = 252, + label = "C + [CH2] <=> [CH3] + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12383343940185143,B_g=-0.15358044094643872,E_g=-0.13989447448913353,L_g=0.12897942143346805,A_g=0.20144100602396717,K_g=0.7883468541427047,S_h=-0.033808075683498424,B_h=-0.17401775989821533,E_h=0.024095217860290393,L_h=0.21355092385335558,A_h=0.2645122729755761,K_h=-0.3426476326265756,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27899999999999997, MAE_h(kcal/mol): 0.175)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27899999999999997, MAE_h(kcal/mol): 0.175)"""), +) + +entry( + index = 253, + label = "C + [H] <=> [H][H] + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.006546099649905484,B_g=0.11719937424713199,E_g=-0.08371383874795142,L_g=0.08794351343775599,A_g=-0.025297413092747842,K_g=1.3960492136912093,S_h=0.031938808706201784,B_h=0.32301666413559366,E_h=0.13573810438667394,L_h=0.20455645098612826,A_h=-0.18110631349447354,K_h=0.06521176090208194,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.049, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45399999999999996, MAE_h(kcal/mol): 0.276)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.049, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45399999999999996, MAE_h(kcal/mol): 0.276)"""), +) + +entry( + index = 254, + label = "C + [OH] <=> O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1879383010350244,B_g=-1.0994735142109449,E_g=0.40533771572399074,L_g=0.003196080008240527,A_g=0.9283146332191831,K_g=1.1410518761530097,S_h=0.3216971815633843,B_h=-1.7895115862653153,E_h=0.5660067102666877,L_h=0.1135194839624147,A_h=1.3860724593535594,K_h=0.00944163085003165,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.20199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.311)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.20199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.311)"""), +) + +entry( + index = 255, + label = "C + [O]O <=> OO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.007411093780576084,B_g=-1.508996921872333,E_g=0.25627283735800194,L_g=0.09658612428572748,A_g=0.2895457895538821,K_g=0.30349565252562916,S_h=0.11963308654698489,B_h=-1.9065276990440847,E_h=0.42326801778856954,L_h=0.16154131913210204,A_h=0.2773698975958832,K_h=-0.8547314884423061,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.423, MAE_h(kcal/mol): 0.314)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.423, MAE_h(kcal/mol): 0.314)"""), +) + +entry( + index = 256, + label = "C + [O] <=> [OH] + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5981874241111279,B_g=0.2002021584978372,E_g=0.03747330505074673,L_g=-0.11073390964330597,A_g=0.2966636649850783,K_g=1.9381293066485001,S_h=0.819098128533918,B_h=0.2074739735624579,E_h=0.23188440114833164,L_h=-0.020217405189741685,A_h=-0.08320070663653667,K_h=0.9833297260215803,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.157, MAE_g(kcal/mol): 0.124, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.214)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.157, MAE_g(kcal/mol): 0.124, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.214)"""), +) + +entry( + index = 257, + label = "C1CO1 + CCO[O] <=> CCOO + [CH]1CO1", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5037564546933424,B_g=-0.08600094187311437,E_g=-0.33832999243195705,L_g=0.2195912218505808,A_g=0.1443220715647695,K_g=-0.5094082383776393,S_h=-0.4313022005615777,B_h=0.030963857694513732,E_h=-0.17351195824553503,L_h=0.19582587463334275,A_h=0.2906306974465876,K_h=-1.4767502338992826,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.10400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.10400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.134)"""), +) + +entry( + index = 258, + label = "C1CO1 + CO[O] <=> COO + [CH]1CO1", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3538339126554174,B_g=-0.04712751920407878,E_g=-0.21081666274538838,L_g=0.16846127217746687,A_g=-0.003973108634097169,K_g=-0.14772340441757592,S_h=-0.31878698944578915,B_h=0.11335821387025577,E_h=0.005138651572882132,L_h=0.1508021970860645,A_h=0.07845789983531734,K_h=-1.1109676735066356,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.13)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.13)"""), +) + +entry( + index = 259, + label = "C1CO1 + C[O] <=> CO + [CH]1CO1", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4102784449110414,B_g=0.008730576352785476,E_g=-0.17921505514097344,L_g=0.15896099765755925,A_g=0.721383113603078,K_g=0.1943817742626469,S_h=-0.35581313651373153,B_h=0.04270725258717732,E_h=-0.16930427493193398,L_h=0.1788558626629831,A_h=1.735984576586021,K_h=-0.7974659448084185,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.146)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.146)"""), +) + +entry( + index = 260, + label = "C1CO1 + [CH3] <=> C + [CH]1CO1", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2438916925554371,B_g=-0.05230282307063339,E_g=-0.23776342905339795,L_g=0.16034645435837913,A_g=-0.005065346985537166,K_g=0.2411720923649389,S_h=-0.2101495910005492,B_h=0.11539608139844583,E_h=-0.011288906451124799,L_h=0.15613877104477805,A_h=0.05993383061324438,K_h=-0.8325128680180468,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18100000000000002, MAE_h(kcal/mol): 0.126)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18100000000000002, MAE_h(kcal/mol): 0.126)"""), +) + +entry( + index = 261, + label = "C1CO1 + [H] <=> [H][H] + [CH]1CO1", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15119071139899282,B_g=0.2845903994493624,E_g=-0.19630968490981954,L_g=0.15234159342030879,A_g=-0.35731588055430336,K_g=1.0132966413282025,S_h=-0.23562293510292492,B_h=0.7778056544824987,E_h=0.1453849880812715,L_h=0.21121983797578567,A_h=-0.5098260745255055,K_h=-0.3036056094066466,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.071, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.484, MAE_h(kcal/mol): 0.28600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.071, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.484, MAE_h(kcal/mol): 0.28600000000000003)"""), +) + +entry( + index = 262, + label = "C1CO1 + [OH] <=> O + [CH]1CO1", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.009822814704225474,B_g=-0.8826385448445347,E_g=0.5983193723683488,L_g=0.023288867399495768,A_g=1.0645805306347411,K_g=0.8185630050462998,S_h=-0.08204249415648619,B_h=-1.25536304965875,E_h=0.9475497569385024,L_h=0.08605958554299034,A_h=1.8617312657175762,K_h=-0.31451333200357756,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.187, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.4, MAE_h(kcal/mol): 0.318)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.187, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.4, MAE_h(kcal/mol): 0.318)"""), +) + +entry( + index = 263, + label = "C1CO1 + [O]O <=> OO + [CH]1CO1", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.34058044326344755,B_g=-2.7721889014595256,E_g=0.20328095116632583,L_g=0.16945088410662393,A_g=0.1884147808527667,K_g=-0.5273678622771559,S_h=0.6330437553936592,B_h=-3.233978479897875,E_h=0.48248346344583315,L_h=0.11699412140256608,A_h=0.08366252553680995,K_h=-1.684260859755413,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47, MAE_g(kcal/mol): 0.381, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6859999999999999, MAE_h(kcal/mol): 0.529)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47, MAE_g(kcal/mol): 0.381, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6859999999999999, MAE_h(kcal/mol): 0.529)"""), +) + +entry( + index = 264, + label = "C=C(C)C + C=[C]CO <=> C=CCO + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0627185941161787,B_g=-1.6316428269591963,E_g=2.865307718763836,L_g=-0.34109357537486235,A_g=-0.6129143157087317,K_g=0.6384682948571868,S_h=-0.6765280366066933,B_h=-4.1754806083804175,E_h=2.7873776119574027,L_h=-0.09984817842257848,A_h=0.7972313701289147,K_h=-1.190077984169323,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.2229999999999999, MAE_g(kcal/mol): 0.69, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.46, MAE_h(kcal/mol): 0.88)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.2229999999999999, MAE_g(kcal/mol): 0.69, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.46, MAE_h(kcal/mol): 0.88)"""), +) + +entry( + index = 265, + label = "C=C(C)C + C=[C]C <=> C=CC + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.19889000638436236,B_g=-0.15062626607643662,E_g=-0.2551512771716239,L_g=0.1418810288061821,A_g=0.3648222702984279,K_g=-0.1775730323844462,S_h=-0.11992630489636473,B_h=-0.08187389360559279,E_h=-0.061913054471558475,L_h=0.13613394915833676,A_h=0.5644966357673814,K_h=-1.1596492499624276,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10300000000000001, MAE_h(kcal/mol): 0.078)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10300000000000001, MAE_h(kcal/mol): 0.078)"""), +) + +entry( + index = 266, + label = "C=C(C)C + CO[O] <=> COO + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03339756999436661,B_g=-0.3359769151781837,E_g=-0.1267363010607121,L_g=0.024813602816271065,A_g=0.04349161167176845,K_g=0.258222739381378,S_h=0.2857779337643508,B_h=-0.6086626496427235,E_h=-0.06822457944196006,L_h=0.02042265803430759,A_h=0.26450494251684165,K_h=-0.682355751300618,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.313, MAE_h(kcal/mol): 0.23600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.313, MAE_h(kcal/mol): 0.23600000000000002)"""), +) + +entry( + index = 267, + label = "C=C(C)C + [CH2]C=C <=> C=CC + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03283312467181037,B_g=-0.1462939649643491,E_g=-0.24145064979684974,L_g=0.06739623760496194,A_g=0.5306005945790689,K_g=-0.1384063913660307,S_h=0.12055672434753144,B_h=-0.13051881776771238,E_h=-0.09094900151889959,L_h=0.14832450203380468,A_h=0.3770861277612408,K_h=-1.3571757910221736,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18899999999999997, MAE_h(kcal/mol): 0.114)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18899999999999997, MAE_h(kcal/mol): 0.114)"""), +) + +entry( + index = 268, + label = "C=C(C)C + [CH3] <=> C + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08304676700311224,B_g=-0.10175409769354761,E_g=-0.18568051974479946,L_g=0.10513343917015054,A_g=0.2535165848738312,K_g=0.3702761315968934,S_h=0.01837746004738303,B_h=-0.06538769191170987,E_h=-0.010225989934622788,L_h=0.13188228309232872,A_h=0.3035469657367706,K_h=-0.6750399534835905,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.049, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.095)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.049, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.095)"""), +) + +entry( + index = 269, + label = "C=C(C)C + [CH]=CC <=> C=CC + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2130891049530823,B_g=-0.1835913390054679,E_g=-0.23969133970057055,L_g=0.15110274589417888,A_g=0.3703494361842383,K_g=0.016354253436661963,S_h=-0.12279984472028742,B_h=-0.16043441986319307,E_h=-0.0594573507955021,L_h=0.1664673874016838,A_h=0.5718490858780815,K_h=-0.8947851149675956,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.085)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.085)"""), +) + +entry( + index = 270, + label = "C=C(C)C + [H] <=> [H][H] + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0065900824023124634,B_g=0.11933253773887052,E_g=-0.10360137329464075,L_g=0.08835401912688778,A_g=-0.03893939679764606,K_g=1.2543807681883277,S_h=0.06325452841997134,B_h=0.34214916143262986,E_h=0.13862630512806562,L_h=0.14121395706134293,A_h=-0.09323610464406254,K_h=0.05192896967517407,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.336, MAE_h(kcal/mol): 0.203)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.336, MAE_h(kcal/mol): 0.203)"""), +) + +entry( + index = 271, + label = "C=C(C)C + [OH] <=> O + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.37695417950401977,B_g=-1.976980737941332,E_g=0.7748954623649034,L_g=-0.049597883797604145,A_g=1.843353805670193,K_g=0.8096051844727449,S_h=0.8791052637345074,B_h=-3.679061942880306,E_h=1.0007908787271513,L_h=0.03237130577153709,A_h=2.9072672645600948,K_h=-0.43063512881673854,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.424, MAE_g(kcal/mol): 0.325, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6729999999999999, MAE_h(kcal/mol): 0.541)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.424, MAE_g(kcal/mol): 0.325, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6729999999999999, MAE_h(kcal/mol): 0.541)"""), +) + +entry( + index = 272, + label = "C=C(C)C + [O]OC=O <=> O=COO + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6724083187979061,B_g=0.8837674354896473,E_g=1.0301420355000757,L_g=-0.3376849120633214,A_g=-1.4120809269435532,K_g=1.45516203292619,S_h=1.0134285895854236,B_h=0.4162381078621872,E_h=1.1262736713442645,L_h=-0.2704426140917839,A_h=-1.6601143286839808,K_h=0.48188969628833894,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.847, MAE_g(kcal/mol): 0.606, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8740000000000001, MAE_h(kcal/mol): 0.5870000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.847, MAE_g(kcal/mol): 0.606, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8740000000000001, MAE_h(kcal/mol): 0.5870000000000001)"""), +) + +entry( + index = 273, + label = "C=C(C)C + [O]O <=> OO + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4798958115125559,B_g=-2.622215046210459,E_g=0.36357609231356347,L_g=0.041468405061047396,A_g=0.6201788003146177,K_g=-0.13554751245957702,S_h=0.9561044022816599,B_h=-3.469931285643852,E_h=0.4552141569535057,L_h=0.01612700921589257,A_h=0.6784486167951315,K_h=-1.20759778054477,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47200000000000003, MAE_g(kcal/mol): 0.387, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.642, MAE_h(kcal/mol): 0.525)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47200000000000003, MAE_g(kcal/mol): 0.387, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.642, MAE_h(kcal/mol): 0.525)"""), +) + +entry( + index = 274, + label = "C=C(C)C + [O][O] <=> [O]O + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.47774798710334837,B_g=0.24474935622737323,E_g=-0.12421462325604525,L_g=-0.03396934577565735,A_g=0.12946323170994484,K_g=0.9890548142932223,S_h=0.46708950010339023,B_h=0.5690855029351762,E_h=0.17896581954400054,L_h=0.1343306563096506,A_h=-0.2686466517018322,K_h=-0.25641211607395736,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.568, MAE_h(kcal/mol): 0.34700000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.568, MAE_h(kcal/mol): 0.34700000000000003)"""), +) + +entry( + index = 275, + label = "C=C(C)C + [O] <=> [OH] + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7081809574222496,B_g=0.19621438894627105,E_g=0.14524570936531608,L_g=-0.15913692866718718,A_g=0.6352428930140082,K_g=1.9212839124766266,S_h=0.9352419167232826,B_h=0.16873982960937775,E_h=0.2888933787265119,L_h=-0.09879992282354547,A_h=0.6258085926227112,K_h=1.143566223498942,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.207, MAE_g(kcal/mol): 0.168, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.282, MAE_h(kcal/mol): 0.228)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.207, MAE_g(kcal/mol): 0.168, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.282, MAE_h(kcal/mol): 0.228)"""), +) + +entry( + index = 276, + label = "C=C(C)C=O + [CH3] <=> C + C=C(C)[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.35966162734934226,B_g=-0.08532653966954068,E_g=-0.2524390074398602,L_g=0.19583320509207724,A_g=-0.15993594866924732,K_g=0.15492924535358613,S_h=-0.3770348145500992,B_h=0.11837224764465144,E_h=0.045287574061720126,L_h=0.18903786984519888,A_h=-0.16524320079302285,K_h=-0.8969036175418652,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09300000000000001, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.235, MAE_h(kcal/mol): 0.16699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09300000000000001, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.235, MAE_h(kcal/mol): 0.16699999999999998)"""), +) + +entry( + index = 277, + label = "C=C(C)C=O + [H] <=> [H][H] + C=C(C)[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3138022775063314,B_g=0.17319674851995168,E_g=-0.3080038846473446,L_g=0.23064555362220174,A_g=-0.4523845998819901,K_g=0.7686425810643778,S_h=-0.4586448116412501,B_h=0.6847014980956571,E_h=0.11274978579529255,L_h=0.27575719667429394,A_h=-0.6170413639762532,K_h=-0.5944855424502071,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13699999999999998, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.506, MAE_h(kcal/mol): 0.314)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13699999999999998, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.506, MAE_h(kcal/mol): 0.314)"""), +) + +entry( + index = 278, + label = "C=C(C)C=O + [OH] <=> O + C=C(C)[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4483381866605479,B_g=-1.6127449043416635,E_g=0.21866758405003425,L_g=0.2898023556095895,A_g=1.2803159311909766,K_g=-0.17112222869808916,S_h=-0.7496933452357041,B_h=-2.1689068085279226,E_h=0.7724544196063161,L_h=0.3671680170934668,A_h=2.262098930419578,K_h=-1.4675431777287549,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.263, MAE_g(kcal/mol): 0.182, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.364)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.263, MAE_g(kcal/mol): 0.182, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.364)"""), +) + +entry( + index = 279, + label = "C=C(C)C=O + [O]O <=> OO + C=C(C)[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25812011295909504,B_g=-2.0428669010469878,E_g=-0.18667746213269099,L_g=0.33714245811696864,A_g=0.3562163117441288,K_g=-0.9199505798031227,S_h=-0.28613712624234117,B_h=-2.2231961859156044,E_h=0.13243206749741596,L_h=0.32676252854892146,A_h=0.47101129552634596,K_h=-2.0522059054747364,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.491, MAE_h(kcal/mol): 0.39799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.491, MAE_h(kcal/mol): 0.39799999999999996)"""), +) + +entry( + index = 280, + label = "C=C(C)C=O + [O][O] <=> [O]O + C=C(C)[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.22527965782855017,B_g=0.3040161150957784,E_g=-0.3630556297434142,L_g=0.2139394381662839,A_g=-0.3947598637701121,K_g=0.27661486034623006,S_h=-0.46797648561026434,B_h=0.9549828420952821,E_h=0.08128012644809854,L_h=0.3418046298721085,A_h=-0.6737497927463191,K_h=-1.0603508559449364,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6729999999999999, MAE_h(kcal/mol): 0.41)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6729999999999999, MAE_h(kcal/mol): 0.41)"""), +) + +entry( + index = 281, + label = "C=C(C)C=O + [O] <=> [OH] + C=C(C)[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.17217781475585667,B_g=0.34643014933357585,E_g=-0.14024633650838939,L_g=0.05918612382232572,A_g=0.12698553665768497,K_g=1.0612964851216864,S_h=0.0989538624569699,B_h=0.7591349760857357,E_h=0.22047087689872039,L_h=0.115000236626783,A_h=0.15657859856884784,K_h=0.10897459954702678,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.315, MAE_h(kcal/mol): 0.185)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.315, MAE_h(kcal/mol): 0.185)"""), +) + +entry( + index = 282, + label = "C=C(C)CO + [CH]=O <=> C=O + C=C(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.26363261792743653,B_g=-1.6215561157405287,E_g=-0.1452310484478471,L_g=0.3193660956858143,A_g=0.6637730384086691,K_g=-0.15012046442375632,S_h=-0.011208271405045335,B_h=-3.604709099936307,E_h=0.04379216047988282,L_h=0.5285334052159409,A_h=1.284142430650384,K_h=-1.7485709742331517,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.547, MAE_h(kcal/mol): 0.39799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.547, MAE_h(kcal/mol): 0.39799999999999996)"""), +) + +entry( + index = 283, + label = "C=C(C)CO + [O][O] <=> [O]O + [CH2]C(=C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2554151736860658,B_g=-1.3488630508172543,E_g=-0.2680455540856035,L_g=0.20797244475640367,A_g=0.2887541000105564,K_g=0.09017197289304295,S_h=0.5742168240493238,B_h=-2.9222140699197334,E_h=-0.10297828430220854,L_h=0.4947839732023185,A_h=0.3618974172633637,K_h=-1.7589875560948713,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.212, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.601, MAE_h(kcal/mol): 0.47600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.212, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.601, MAE_h(kcal/mol): 0.47600000000000003)"""), +) + +entry( + index = 284, + label = "C=C(O)CC + [CH3] <=> C + C=C(O)[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05458259573706185,B_g=0.01774704059621632,E_g=-0.17629020210590926,L_g=0.08539251379815116,A_g=0.147562134325417,K_g=0.32495190524150075,S_h=0.07150862495501455,B_h=0.07275480293987897,E_h=0.0073377891932311185,L_h=0.0809429253463117,A_h=0.1641143101479104,K_h=-0.6785145909237419,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.05, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.08)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.05, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.08)"""), +) + +entry( + index = 285, + label = "C=C(O)CC + [H] <=> [H][H] + C=C(O)[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11401795515636047,B_g=0.43382387836624464,E_g=-0.1482218756115217,L_g=0.04988377168824951,A_g=-0.08183724131192029,K_g=1.311081866499659,S_h=0.17963289128883972,B_h=0.7618692371937029,E_h=0.11299902139226543,L_h=0.09132285491435892,A_h=-0.27375598143977636,K_h=0.10099906044389445,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37, MAE_h(kcal/mol): 0.22399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37, MAE_h(kcal/mol): 0.22399999999999998)"""), +) + +entry( + index = 286, + label = "C=C(O)CC + [OH] <=> O + C=C(O)[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0692361827473206,B_g=-0.8827485017255523,E_g=2.585262203729862,L_g=-0.5342731544050517,A_g=0.24844390742955952,K_g=2.4782008539125386,S_h=0.48289396913496496,B_h=-3.510893889052219,E_h=2.7828547189182182,L_h=-0.36023340313063296,A_h=1.9418385187681553,K_h=0.9443096941778548,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.812, MAE_g(kcal/mol): 0.561, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.047, MAE_h(kcal/mol): 0.81)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.812, MAE_g(kcal/mol): 0.561, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.047, MAE_h(kcal/mol): 0.81)"""), +) + +entry( + index = 287, + label = "C=C(O)CC + [O][O] <=> [O]O + C=C(O)[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5597245071312241,B_g=0.8352104768323416,E_g=-0.2863790313805795,L_g=-0.04898945572264093,A_g=-0.15396162480063258,K_g=0.9436719442679535,S_h=0.5654715867790694,B_h=1.4522884931022673,E_h=0.09021595564544993,L_h=0.04736209388358267,A_h=-0.6785439127586798,K_h=-0.20797244475640367,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.608, MAE_h(kcal/mol): 0.38)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.608, MAE_h(kcal/mol): 0.38)"""), +) + +entry( + index = 288, + label = "C=C(O)CC + [O] <=> [OH] + C=C(O)[CH]C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06944876605062099,B_g=-2.2981061437234254,E_g=0.10459098522379781,L_g=0.2595642133297909,A_g=0.45601317695556587,K_g=3.131571971376957,S_h=0.4568268578750949,B_h=-4.560065795427048,E_h=0.31246080355791855,L_h=0.4452300721571213,A_h=1.0599843330082115,K_h=1.437818167560371,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.248, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7020000000000001, MAE_h(kcal/mol): 0.522)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.248, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7020000000000001, MAE_h(kcal/mol): 0.522)"""), +) + +entry( + index = 289, + label = "C=C + CC(=O)O[O] <=> CC(=O)OO + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2701860480360765,B_g=-0.18758643901576857,E_g=-0.10267040503535968,L_g=-0.012241866086609359,A_g=0.5744147464351553,K_g=0.5465223509503957,S_h=0.5473067100349868,B_h=-0.41542442694265813,E_h=0.007931556350725346,L_h=-0.00221379853781798,A_h=0.5320593558672339,K_h=-0.21160102182997947,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.161, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.095)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.161, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.095)"""), +) + +entry( + index = 290, + label = "C=C + CC(C)(C)O[O] <=> CC(C)(C)OO + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08013657488551708,B_g=-0.06153187061736465,E_g=-0.25941760415510096,L_g=0.10190803732697204,A_g=0.4421439490298983,K_g=0.011977969572167482,S_h=0.05952332492411257,B_h=-0.022460525562497648,E_h=-0.11535942910477336,L_h=0.1356134865881875,A_h=0.3604753082688714,K_h=-0.8909879373431264,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10800000000000001, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.111, MAE_h(kcal/mol): 0.079)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10800000000000001, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.111, MAE_h(kcal/mol): 0.079)"""), +) + +entry( + index = 291, + label = "C=C + CC(C)O[O] <=> CC(C)OO + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13227079740525707,B_g=-0.04695891865318536,E_g=-0.2369570785926033,L_g=0.11576993479390514,A_g=0.36311427341329017,K_g=0.07230764495707467,S_h=0.001297491196005902,B_h=0.002946844411267642,E_h=-0.09391783730637072,L_h=0.13813516439285434,A_h=0.3396861272978389,K_h=-0.8000462662829613,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10400000000000001, MAE_h(kcal/mol): 0.075)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10400000000000001, MAE_h(kcal/mol): 0.075)"""), +) + +entry( + index = 292, + label = "C=C + CCC(C)O[O] <=> CCC(C)OO + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09632955823002011,B_g=-0.007073892678789241,E_g=-0.26275296287929695,L_g=0.08666068315921907,A_g=0.28711940771276373,K_g=-0.21300113944826835,S_h=0.0702990992638226,B_h=0.04659239571646053,E_h=-0.1326299898832474,L_h=0.0777028625856642,A_h=0.22991250774875208,K_h=-1.102750229265265,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.07400000000000001, MAE_h(kcal/mol): 0.055)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.07400000000000001, MAE_h(kcal/mol): 0.055)"""), +) + +entry( + index = 293, + label = "C=C + CCCCO[O] <=> CCCCOO + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03990701735059961,B_g=-0.16915033529850956,E_g=-0.23067487545713972,L_g=0.09710658685587675,A_g=0.535072174407112,K_g=0.1534631536066868,S_h=0.07446279982501668,B_h=-0.15052363965415366,E_h=-0.0915647600525973,L_h=0.1662108213459764,A_h=0.43765037782565186,K_h=-0.8332019311390896,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.136, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.098)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.136, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.098)"""), +) + +entry( + index = 294, + label = "C=C + CCCO[O] <=> CCCOO + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.19579655279840477,B_g=-0.05784464987391285,E_g=-0.24285809787387308,L_g=0.13048216547403987,A_g=0.3208028655977757,K_g=-0.023230223729619793,S_h=-0.06038831905478317,B_h=-0.020605919502670007,E_h=-0.11590188305112609,L_h=0.14589812019268625,A_h=0.3479695456678201,K_h=-0.921981116872578,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.078)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.078)"""), +) + +entry( + index = 295, + label = "C=C + CCO[O] <=> CCOO + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16524320079302285,B_g=-0.09363927987445987,E_g=-0.226767740951653,L_g=0.1239140744479309,A_g=0.3289909880042084,K_g=0.05562352087736036,S_h=-0.030648647968930378,B_h=-0.07228565358087119,E_h=-0.09230513638478147,L_h=0.14423410605995554,A_h=0.33854257573525753,K_h=-0.8648401910371769,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.109, MAE_h(kcal/mol): 0.079)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.109, MAE_h(kcal/mol): 0.079)"""), +) + +entry( + index = 296, + label = "C=C + CO[O] <=> COO + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17209717970977717,B_g=-0.21103657650742327,E_g=-0.21624120220891588,L_g=0.12914802198436148,A_g=0.377635912166328,K_g=0.1332604093344141,S_h=-0.015819129949043713,B_h=-0.277809725119953,E_h=-0.09126421124448295,L_h=0.13696962145406938,A_h=0.44105904113719274,K_h=-0.8130285087017549,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.084, MAE_h(kcal/mol): 0.067)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.084, MAE_h(kcal/mol): 0.067)"""), +) + +entry( + index = 297, + label = "C=C + C[O] <=> CO + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07676456386764863,B_g=-0.18521137038579166,E_g=-0.16272152298835602,L_g=0.08326668076514714,A_g=0.7286989114201058,K_g=0.4803502999540946,S_h=0.15805202077448166,B_h=-0.3983737799262189,E_h=-0.20014351482796128,L_h=0.11765386268867079,A_h=1.1943589720702692,K_h=-0.4771175676521816,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.113, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.129, MAE_h(kcal/mol): 0.09699999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.113, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.129, MAE_h(kcal/mol): 0.09699999999999999)"""), +) + +entry( + index = 298, + label = "C=C + [CH3] <=> C + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10327883311032292,B_g=-0.07809870735732702,E_g=-0.16452481583704218,L_g=0.11105644982762382,A_g=0.21028886971650457,K_g=0.5887311323436272,S_h=0.004720815425015825,B_h=-0.05123990655413139,E_h=0.007191180018541186,L_h=0.13522497227525918,A_h=0.2867015715648974,K_h=-0.43360396460420975,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.152, MAE_h(kcal/mol): 0.095)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.152, MAE_h(kcal/mol): 0.095)"""), +) + +entry( + index = 299, + label = "C=C + [H] <=> [H][H] + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0308172485198238,B_g=0.17326272264856216,E_g=-0.10514810008761956,L_g=0.08578102811107947,A_g=-0.03747330505074673,K_g=1.2408194195295088,S_h=0.025400039515030795,B_h=0.41400964840690024,E_h=0.09018663381051194,L_h=0.15388098975455308,A_h=-0.1534484926892178,K_h=-0.029453783195207427,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.203)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.203)"""), +) + +entry( + index = 300, + label = "C=C + [OH] <=> O + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.18285829313201823,B_g=-1.1929148716995732,E_g=0.25125880358360625,L_g=0.05560152950115688,A_g=1.1813254164403342,K_g=0.7022945990584488,S_h=0.33716444949317215,B_h=-1.8233123314900792,E_h=0.39102132981551885,L_h=0.11994829627256823,A_h=1.6846347131508723,K_h=-0.36175080808867377,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.377, MAE_h(kcal/mol): 0.302)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.377, MAE_h(kcal/mol): 0.302)"""), +) + +entry( + index = 301, + label = "C=C + [O][O] <=> [O]O + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.41325461115724704,B_g=0.4457651956447396,E_g=-0.1059031373372727,L_g=-0.037348687252260294,A_g=0.003137436338364554,K_g=1.227360697292973,S_h=0.4472972615202494,B_h=0.832989347835789,E_h=0.17543986889270766,L_h=0.09435766483044052,A_h=-0.43152211432361265,K_h=0.16454680721324566,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.501, MAE_h(kcal/mol): 0.31)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.501, MAE_h(kcal/mol): 0.31)"""), +) + +entry( + index = 302, + label = "C=C=C + [CH2]C=C <=> C=CC + [CH]=C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.01219788333420238,B_g=-0.12952187537982082,E_g=-0.22583677269237196,L_g=0.07883175323077668,A_g=0.3600721330384741,K_g=0.08390443067504832,S_h=0.12608389023334188,B_h=-0.12078396856830084,E_h=-0.026118424471011467,L_h=0.08789220022661451,A_h=0.37256323472205627,K_h=-0.9090795094998642,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.068)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.068)"""), +) + +entry( + index = 303, + label = "C=C=C + [CH3] <=> C + [CH]=C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10000211805600293,B_g=-0.10422446228707298,E_g=-0.16500862611351896,L_g=0.10630631256767002,A_g=0.22768404829346509,K_g=0.5578992229063344,S_h=0.06140725281887821,B_h=-0.14368432165486827,E_h=-0.0012461779848644257,L_h=0.08193986773420324,A_h=0.3633121957991216,K_h=-0.32460004322224495,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.05, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.059000000000000004, MAE_h(kcal/mol): 0.047)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.05, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.059000000000000004, MAE_h(kcal/mol): 0.047)"""), +) + +entry( + index = 304, + label = "C=C=C + [OH] <=> O + [CH]=C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.25081164560080194,B_g=-1.3828543879691153,E_g=0.5959662951145753,L_g=-0.022489847397435637,A_g=1.8738705053819027,K_g=0.9063379179331623,S_h=0.3794098831800762,B_h=-2.2397263703618946,E_h=0.7909198451585131,L_h=0.006326185887870585,A_h=2.730178042452126,K_h=0.0013707957833508683,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.349, MAE_g(kcal/mol): 0.251, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.536, MAE_h(kcal/mol): 0.449)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.349, MAE_g(kcal/mol): 0.251, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.536, MAE_h(kcal/mol): 0.449)"""), +) + +entry( + index = 305, + label = "C=C=C + [O]O <=> OO + [CH]=C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4129980451015397,B_g=-1.9054867739037862,E_g=0.09698196905739032,L_g=0.07166989504717348,A_g=0.8246472857959319,K_g=0.047787260490183475,S_h=0.787745756526476,B_h=-2.473780587295637,E_h=0.18693402818839838,L_h=0.020789180971032422,A_h=0.8622672000213687,K_h=-0.8623405046087136,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.456, MAE_h(kcal/mol): 0.36200000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.456, MAE_h(kcal/mol): 0.36200000000000004)"""), +) + +entry( + index = 306, + label = "C=C=CC + [CH3] <=> C + [CH2]C=C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10720062853327861,B_g=-0.085729714899938,E_g=-0.1974605669311355,L_g=0.11030874303670517,A_g=0.22183434222333678,K_g=0.3696310512282576,S_h=0.01265237177574117,B_h=-0.04722281516762725,E_h=-0.013495374530208281,L_h=0.11961109517078139,A_h=0.2727223867582123,K_h=-0.6244891100505018,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.138, MAE_h(kcal/mol): 0.086)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.138, MAE_h(kcal/mol): 0.086)"""), +) + +entry( + index = 307, + label = "C=C=CC + [H] <=> [H][H] + [CH2]C=C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.01929376738919511,B_g=0.17692062155707597,E_g=-0.10392391347895862,L_g=0.07651532827067574,A_g=-0.03335358724195963,K_g=1.331497194075232,S_h=0.07990933066474767,B_h=0.41598154180647984,E_h=0.1311345763014101,L_h=0.15333853580820034,A_h=-0.20624245649506245,K_h=0.11015480340328075,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.375, MAE_h(kcal/mol): 0.22699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.375, MAE_h(kcal/mol): 0.22699999999999998)"""), +) + +entry( + index = 308, + label = "C=C=CC + [O] <=> [OH] + [CH2]C=C=C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.807464690522272,B_g=0.32863912598495254,E_g=0.18426574120904157,L_g=-0.20976107668762084,A_g=0.7585265480107726,K_g=2.297805594915311,S_h=1.0674100877062567,B_h=0.3324143122332183,E_h=0.3163606076046707,L_h=-0.14940940992651014,A_h=0.6177157661798269,K_h=1.5967351824655232,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.242, MAE_g(kcal/mol): 0.195, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.311, MAE_h(kcal/mol): 0.255)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.242, MAE_g(kcal/mol): 0.195, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.311, MAE_h(kcal/mol): 0.255)"""), +) + +entry( + index = 309, + label = "C=C=O + [H] <=> [H][H] + [CH]=C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05428204692894749,B_g=0.014213759486188951,E_g=-0.06707369742064409,L_g=0.08943159656085879,A_g=0.04218679001702806,K_g=1.1873730448962938,S_h=0.05993383061324438,B_h=0.03728271312364982,E_h=0.14685107982817083,L_h=0.10107236503123943,A_h=0.09404978556359166,K_h=0.05713359537666667,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.13)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.13)"""), +) + +entry( + index = 310, + label = "C=C=O + [OH] <=> O + [CH]=C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.003914464964221196,B_g=-1.390038237528922,E_g=0.3851569628279215,L_g=0.08618420334147679,A_g=1.297117342610443,K_g=0.5331589246774083,S_h=0.16719310281639896,B_h=-2.3108758028389187,E_h=0.5751697836848085,L_h=0.08269490498385638,A_h=2.1202838757420066,K_h=-0.4184519064000052,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.248, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45799999999999996, MAE_h(kcal/mol): 0.375)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.248, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45799999999999996, MAE_h(kcal/mol): 0.375)"""), +) + +entry( + index = 311, + label = "C=C=O + [O] <=> [OH] + [CH]=C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.30933069767828847,B_g=0.3242775030379271,E_g=0.027159349611309985,L_g=-0.04302979277149517,A_g=0.2803460638420888,K_g=1.3534445875263148,S_h=0.48886829300357976,B_h=0.40979463463456467,E_h=0.2449912613656116,L_h=-0.07004253320811522,A_h=0.21058208806588444,K_h=0.6374127087994192,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.08800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.10099999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.08800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.10099999999999999)"""), +) + +entry( + index = 312, + label = "C=CC + CC(=O)O[O] <=> CC(=O)OO + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.776750068424731,B_g=0.3149971422800544,E_g=0.5164234873865525,L_g=-0.2536778549659901,A_g=-0.1645101549195732,K_g=1.1461025622210779,S_h=1.1725655182526107,B_h=-0.18958765425028615,E_h=0.5814446563615375,L_h=-0.23356307619853134,A_h=-0.23236821142480843,K_h=0.39434935808098026,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.684, MAE_g(kcal/mol): 0.518, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.723, MAE_h(kcal/mol): 0.545)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.684, MAE_g(kcal/mol): 0.518, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.723, MAE_h(kcal/mol): 0.545)"""), +) + +entry( + index = 313, + label = "C=CC + CC(C)O[O] <=> CC(C)OO + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.02811230924679455,B_g=-0.07838459524797238,E_g=0.028464171266050386,L_g=-0.00700791855017877,A_g=0.4610565325648996,K_g=0.09732650061791165,S_h=0.15492924535358613,B_h=-0.17343865365819008,E_h=0.09884390557595246,L_h=0.035823951835484986,A_h=0.5467276037949615,K_h=-0.8058153373070102,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14800000000000002, MAE_h(kcal/mol): 0.11800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14800000000000002, MAE_h(kcal/mol): 0.11800000000000001)"""), +) + +entry( + index = 314, + label = "C=CC + CCO[O] <=> CCOO + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0928622512486032,B_g=0.0075943552489385,E_g=0.11252987203325764,L_g=-0.04485507699638483,A_g=0.25319404468951334,K_g=0.4868230950166552,S_h=0.16410697968917587,B_h=-0.2262106260878313,E_h=0.14059086806891072,L_h=-0.01037259910931272,A_h=0.369073936364436,K_h=-0.39946601827765893,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.249, MAE_g(kcal/mol): 0.183, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.25, MAE_h(kcal/mol): 0.215)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.249, MAE_g(kcal/mol): 0.183, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.25, MAE_h(kcal/mol): 0.215)"""), +) + +entry( + index = 315, + label = "C=CC + CO[O] <=> COO + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08980544995631812,B_g=-0.08924100463376189,E_g=0.2607664085622483,L_g=-0.03158694668694594,A_g=0.24687518926037727,K_g=0.3030118422491524,S_h=0.16497930427858096,B_h=-0.35170074916367894,E_h=0.2874126260621436,L_h=-0.015826460407778208,A_h=0.4105130195905453,K_h=-0.6290120030896861,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.262, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.265, MAE_h(kcal/mol): 0.18600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.262, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.265, MAE_h(kcal/mol): 0.18600000000000003)"""), +) + +entry( + index = 316, + label = "C=CC + C[CH2] <=> CC + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0561879661999166,B_g=-0.10773575202089687,E_g=-0.2118062746745454,L_g=0.09570646923758788,A_g=0.31493849861017836,K_g=0.10519208284002651,S_h=0.02499686428463348,B_h=-0.019762916748202894,E_h=-0.030699961180071855,L_h=0.12700752803388848,A_h=0.35082109411553936,K_h=-0.9927640264128775,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.162, MAE_h(kcal/mol): 0.1)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.162, MAE_h(kcal/mol): 0.1)"""), +) + +entry( + index = 317, + label = "C=CC + [CH3] <=> C + C=[C]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06400956566962451,B_g=-0.11145962505802114,E_g=-0.188803295165695,L_g=0.09459223950994443,A_g=0.24883975220122231,K_g=0.42320204365995895,S_h=0.091132262987262,B_h=-0.1379665638419609,E_h=-0.02959306191116286,L_h=0.07441148661387521,A_h=0.3598595497351737,K_h=-0.5366775448699667,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.063, MAE_h(kcal/mol): 0.049)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.063, MAE_h(kcal/mol): 0.049)"""), +) + +entry( + index = 318, + label = "C=CC + [CH3] <=> C + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08982744133252162,B_g=-0.08817075765852538,E_g=-0.18676542763750495,L_g=0.10505280412407109,A_g=0.22928941875631986,K_g=0.4109161948209427,S_h=0.027481889795627833,B_h=-0.06500650805751604,E_h=-0.01620764426197203,L_h=0.12320301995068472,A_h=0.27418847850511163,K_h=-0.6206406192148911,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.145, MAE_h(kcal/mol): 0.09)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.145, MAE_h(kcal/mol): 0.09)"""), +) + +entry( + index = 319, + label = "C=CC + [CH3] <=> C + [CH]=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07850921304645882,B_g=-0.10440039329670088,E_g=-0.17181129181913182,L_g=0.11240525423477121,A_g=0.23670051253689595,K_g=0.5596292111676756,S_h=0.020642571796342487,B_h=-0.07194845247908435,E_h=0.017607761880260885,L_h=0.1310832630902686,A_h=0.3736481426147618,K_h=-0.4049858537047349,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.136, MAE_h(kcal/mol): 0.08900000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.136, MAE_h(kcal/mol): 0.08900000000000001)"""), +) + +entry( + index = 320, + label = "C=CC + [H] <=> [H][H] + C=[C]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.02435178391599778,B_g=0.1380105465943679,E_g=-0.09378588904914978,L_g=0.07422822514551279,A_g=-0.041343787262560945,K_g=1.2121060126664855,S_h=0.09977487383523351,B_h=0.332055119755228,E_h=0.13968922164456762,L_h=0.1115475905628351,A_h=-0.08155868388000942,K_h=-0.006678047907126423,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.18100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.18100000000000002)"""), +) + +entry( + index = 321, + label = "C=CC + [H] <=> [H][H] + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.015437946094849886,B_g=0.14782603083985887,E_g=-0.09391050684763623,L_g=0.08105288222732915,A_g=-0.04632116874328415,K_g=1.2920080128724987,S_h=0.07521050661593534,B_h=0.37319365417322303,E_h=0.14281932752419768,L_h=0.13961591705722265,A_h=-0.12439788472440767,K_h=0.07825997744948593,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.349, MAE_h(kcal/mol): 0.21100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.349, MAE_h(kcal/mol): 0.21100000000000002)"""), +) + +entry( + index = 322, + label = "C=CC + [H] <=> [H][H] + [CH]=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.02702007089535455,B_g=0.14427075835362801,E_g=-0.09810352924376829,L_g=0.09042120849001584,A_g=-0.038807448540425116,K_g=1.2441694391711735,S_h=0.02853747585339535,B_h=0.37079659416704264,E_h=0.12382610894311695,L_h=0.14579549377040332,A_h=-0.07972606919638525,K_h=0.019433046105150547,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.318, MAE_h(kcal/mol): 0.192)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.318, MAE_h(kcal/mol): 0.192)"""), +) + +entry( + index = 323, + label = "C=CC + [OH] <=> O + C=[C]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.260451198836665,B_g=-1.368325418757343,E_g=0.30743943932478834,L_g=0.020627910878873494,A_g=1.2618211838038416,K_g=0.6256399920718176,S_h=0.49052497667757605,B_h=-2.198184660713502,E_h=0.4866838163006997,L_h=0.039980321937944575,A_h=1.9357908903121956,K_h=-0.40162850360433544,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27899999999999997, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.425, MAE_h(kcal/mol): 0.349)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27899999999999997, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.425, MAE_h(kcal/mol): 0.349)"""), +) + +entry( + index = 324, + label = "C=CC + [OH] <=> O + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5182780934463802,B_g=-1.9834535330038927,E_g=0.7873719031310168,L_g=-0.08207914645015868,A_g=1.860404452686632,K_g=0.9660371738669028,S_h=1.1218094219749561,B_h=-3.7125914611318938,E_h=0.9938269429293796,L_h=-0.003753194872062271,A_h=2.7823415868068038,K_h=-0.24486664356712518,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.431, MAE_g(kcal/mol): 0.32899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.667, MAE_h(kcal/mol): 0.531)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.431, MAE_g(kcal/mol): 0.32899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.667, MAE_h(kcal/mol): 0.531)"""), +) + +entry( + index = 325, + label = "C=CC + [OH] <=> O + [CH]=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1278432003296211,B_g=-1.2321914695990062,E_g=0.25812011295909504,L_g=0.0711787543119622,A_g=0.9987969939513682,K_g=0.6440614348716077,S_h=0.25013724339722826,B_h=-1.8811496509052577,E_h=0.4442697820629023,L_h=0.11581391754631215,A_h=1.5859740690432824,K_h=-0.3823493971326093,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.247, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.315)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.247, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.315)"""), +) + +entry( + index = 326, + label = "C=CC + [O]O <=> OO + C=[C]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09965025603674708,B_g=-1.6635889661241325,E_g=0.07458008716476863,L_g=0.12371615206209949,A_g=0.652110278562085,K_g=-0.03086123127223078,S_h=0.30109859251944876,B_h=-2.1504193915995224,E_h=0.21882885414219316,L_h=0.10868138119764692,A_h=0.7935074970917902,K_h=-0.9802289419768883,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.299, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.397, MAE_h(kcal/mol): 0.314)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.299, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.397, MAE_h(kcal/mol): 0.314)"""), +) + +entry( + index = 327, + label = "C=CC + [O]O <=> OO + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6636264292339792,B_g=-2.9814075242007934,E_g=0.3242994944141306,L_g=0.0583797733615311,A_g=0.6522788791129784,K_g=-0.154115564434057,S_h=1.1711580701755875,B_h=-3.83853607264928,E_h=0.5152359530715641,L_h=0.023626068501282613,A_h=0.6360639043922719,K_h=-1.2560081300273855,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.503, MAE_g(kcal/mol): 0.41, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.713, MAE_h(kcal/mol): 0.5660000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.503, MAE_g(kcal/mol): 0.41, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.713, MAE_h(kcal/mol): 0.5660000000000001)"""), +) + +entry( + index = 328, + label = "C=CC + [O]O <=> OO + [CH]=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.049385300494303744,B_g=-1.5593938256719972,E_g=0.09800090282148534,L_g=0.1325933375895749,A_g=0.5857256442624836,K_g=0.1156453169954187,S_h=0.2311000420637405,B_h=-1.9807705851070665,E_h=0.2501079215622902,L_h=0.13401544658406725,A_h=0.7319536350982222,K_h=-0.8136809195291251,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.278, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.373, MAE_h(kcal/mol): 0.287)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.278, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.373, MAE_h(kcal/mol): 0.287)"""), +) + +entry( + index = 329, + label = "C=CC + [O][O] <=> [O]O + C=[C]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5538014964737509,B_g=0.3016557073832705,E_g=-0.09472418776716535,L_g=-0.06658988714416732,A_g=0.052815955182048166,K_g=1.140142899269932,S_h=0.6098428534989775,B_h=0.595651085388992,E_h=0.2157940442261116,L_h=0.060894120707463445,A_h=-0.3670800515886528,K_h=0.06625268604238047,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.098, MAE_g(kcal/mol): 0.078, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.518, MAE_h(kcal/mol): 0.321)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.098, MAE_g(kcal/mol): 0.078, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.518, MAE_h(kcal/mol): 0.321)"""), +) + +entry( + index = 330, + label = "C=CC + [O][O] <=> [O]O + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.48974794805171934,B_g=0.28121838843149394,E_g=-0.11733132250435292,L_g=-0.034746374401513985,A_g=0.09604367033937473,K_g=1.132922397416453,S_h=0.49657260513353574,B_h=0.6104806034088787,E_h=0.19087048452882305,L_h=0.1256587236267411,A_h=-0.29939792609304555,K_h=-0.03620513568967881,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.563, MAE_h(kcal/mol): 0.34600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.563, MAE_h(kcal/mol): 0.34600000000000003)"""), +) + +entry( + index = 331, + label = "C=CC + [O][O] <=> [O]O + [CH]=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5514557496787119,B_g=0.35087240732668085,E_g=-0.05541826803279446,L_g=-0.07196311339655334,A_g=-0.013407409025394322,K_g=1.219890959842521,S_h=0.6063755465175606,B_h=0.6832793891011646,E_h=0.2612795406736631,L_h=0.039137319183477466,A_h=-0.41846656731747417,K_h=0.2245466119551005,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.095, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5, MAE_h(kcal/mol): 0.311)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.095, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5, MAE_h(kcal/mol): 0.311)"""), +) + +entry( + index = 332, + label = "C=CC + [O] <=> [OH] + C=[C]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7679315265671317,B_g=0.23661254703208198,E_g=0.10925315697893766,L_g=-0.18375260909762683,A_g=0.42672066385251733,K_g=2.5258634966042357,S_h=1.076345916903608,B_h=0.19002015131562144,E_h=0.24142865842064623,L_h=-0.16292677583292192,A_h=0.20885209980454325,K_h=1.731051177857705,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.16, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.233, MAE_h(kcal/mol): 0.193)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.16, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.233, MAE_h(kcal/mol): 0.193)"""), +) + +entry( + index = 333, + label = "C=CC + [O] <=> [OH] + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8075306646508824,B_g=0.2692404188593264,E_g=0.16605688171255198,L_g=-0.19227060214711192,A_g=0.5988544958559671,K_g=2.1244475763032007,S_h=1.0625133412716128,B_h=0.24815801953891414,E_h=0.3194027479794868,L_h=-0.13766601503384657,A_h=0.48355371042106965,K_h=1.3742850817084886,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.177, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.244)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.177, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.244)"""), +) + +entry( + index = 334, + label = "C=CC=C + [CH2]C=C <=> C=CC + C=[C]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15904896316237319,B_g=-0.16384308317473398,E_g=-0.22725888168686426,L_g=0.11977236526294031,A_g=0.3513855394380956,K_g=-0.22121858368963906,S_h=-0.04962720563254213,B_h=-0.16888643878406767,E_h=-0.045925323971621336,L_h=0.11725068745827348,A_h=0.44187272205672184,K_h=-1.1992337271287095,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09, MAE_h(kcal/mol): 0.067)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09, MAE_h(kcal/mol): 0.067)"""), +) + +entry( + index = 335, + label = "C=CC=C + [CH3] <=> C + C=[C]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10497949953672613,B_g=-0.12796781812810754,E_g=-0.17187726594774227,L_g=0.10482555990330168,A_g=0.30979251657856177,K_g=0.4179900874997319,S_h=0.03376409293109144,B_h=-0.1641216406066449,E_h=-0.015643198939415792,L_h=0.0946288918036169,A_h=0.43303218882291894,K_h=-0.5463024371883607,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.068, MAE_h(kcal/mol): 0.054000000000000006)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.068, MAE_h(kcal/mol): 0.054000000000000006)"""), +) + +entry( + index = 336, + label = "C=CC=C + [CH3] <=> C + [CH]=CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1100155246873253,B_g=-0.10023669273550681,E_g=-0.1766860468775721,L_g=0.11357812763229068,A_g=0.22623261746403475,K_g=0.5182634325289112,S_h=0.03607318743245788,B_h=-0.10926781789640665,E_h=-0.016456879858944916,L_h=0.11134966817700369,A_h=0.3473831089690604,K_h=-0.38124982832243476,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.095, MAE_h(kcal/mol): 0.064)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.095, MAE_h(kcal/mol): 0.064)"""), +) + +entry( + index = 337, + label = "C=CC=C + [CH]=C=C <=> C=C=C + C=[C]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23527840354240356,B_g=-0.19608244068905015,E_g=-0.1417197587140232,L_g=0.13339968805036953,A_g=0.35549792678814823,K_g=0.10602775513575916,S_h=-0.12952187537982082,B_h=-0.329855982134879,E_h=-0.000718384955980669,L_h=0.19864810124612398,A_h=0.5283648046650475,K_h=-0.9449254527115526,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.163, MAE_h(kcal/mol): 0.106)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.163, MAE_h(kcal/mol): 0.106)"""), +) + +entry( + index = 338, + label = "C=CC=C + [CH]=C <=> C=C + C=[C]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23652458152726802,B_g=-0.21547150404179374,E_g=-0.20641838750469038,L_g=0.14616934716586263,A_g=0.3805461042839231,K_g=0.02271709161820503,S_h=-0.11875343149884528,B_h=-0.2942226222264909,E_h=-0.058387103820265594,L_h=0.14883763414521942,A_h=0.5590720963038538,K_h=-0.9813285107870628,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09300000000000001, MAE_h(kcal/mol): 0.07200000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09300000000000001, MAE_h(kcal/mol): 0.07200000000000001)"""), +) + +entry( + index = 339, + label = "C=CC=C + [CH]=C <=> C=C + [CH]=CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23326985784915152,B_g=-0.20523085318970194,E_g=-0.19574523958726334,L_g=0.1523929066314503,A_g=0.361354963317011,K_g=0.217010900376038,S_h=-0.11609247497822302,B_h=-0.2660589997685549,E_h=-0.050176990037629376,L_h=0.17630486302337825,A_h=0.5292957729243286,K_h=-0.72696159270003,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11199999999999999, MAE_h(kcal/mol): 0.084)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11199999999999999, MAE_h(kcal/mol): 0.084)"""), +) + +entry( + index = 340, + label = "C=CC=C + [H] <=> [H][H] + C=[C]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0961462967616577,B_g=0.11483163607588959,E_g=-0.10069118117704559,L_g=0.09742179658146011,A_g=0.01763708371519887,K_g=1.0983153017308944,S_h=-0.002939513952533146,B_h=0.26896186142741557,E_h=0.07319463046394876,L_h=0.13440396089699558,A_h=-0.01743183087063297,K_h=-0.1445199939506009,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.147)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.147)"""), +) + +entry( + index = 341, + label = "C=CC=C + [OH] <=> O + C=[C]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08937295289098282,B_g=-1.178078023220952,E_g=0.17365123696149048,L_g=0.07236628862695066,A_g=0.8740472472077048,K_g=0.37429322298339757,S_h=0.30252070151394106,B_h=-1.8484851267843407,E_h=0.3306256803020012,L_h=0.0676967864130763,A_h=1.3186175780787215,K_h=-0.6404621796329699,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23600000000000002, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.375, MAE_h(kcal/mol): 0.29600000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23600000000000002, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.375, MAE_h(kcal/mol): 0.29600000000000004)"""), +) + +entry( + index = 342, + label = "C=CC=C + [OH] <=> O + [CH]=CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04857895003350912,B_g=-1.153704247928751,E_g=0.19482893224545123,L_g=0.09658612428572748,A_g=0.9927347045779396,K_g=0.5046874229526235,S_h=0.1900934559029664,B_h=-1.7495166034099021,E_h=0.34711188199588405,L_h=0.14314919816725005,A_h=1.5011899833200943,K_h=-0.5355193323899162,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.182, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.369, MAE_h(kcal/mol): 0.29600000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.182, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.369, MAE_h(kcal/mol): 0.29600000000000004)"""), +) + +entry( + index = 343, + label = "C=CC=C + [O] <=> [OH] + C=[C]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.651963669387395,B_g=0.1436330084437268,E_g=0.16899639566508515,L_g=-0.1553470815014524,A_g=0.9626505019315654,K_g=2.170145656054052,S_h=0.9800750023434638,B_h=-0.06832720586424301,E_h=0.17318941806121718,L_h=-0.06258745667513216,A_h=1.0248347833763003,K_h=1.450631809428271,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.261, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.29100000000000004, MAE_h(kcal/mol): 0.25)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.261, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.29100000000000004, MAE_h(kcal/mol): 0.25)"""), +) + +entry( + index = 344, + label = "C=CC=C + [O] <=> [OH] + [CH]=CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8368671605063378,B_g=0.43509937818604705,E_g=0.2118722488031559,L_g=-0.2283071372858973,A_g=0.6676215292442799,K_g=3.0328820054344288,S_h=1.1243384302383574,B_h=0.4650369716577312,E_h=0.29964716169001837,L_h=-0.19188208783418356,A_h=0.5307618646712279,K_h=2.3856244905545805,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.249, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.278, MAE_h(kcal/mol): 0.23800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.249, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.278, MAE_h(kcal/mol): 0.23800000000000002)"""), +) + +entry( + index = 345, + label = "C=CC=O + CC(C)O[O] <=> CC(C)OO + C=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7548906404784622,B_g=-0.15122003323393082,E_g=-0.6883960492978433,L_g=0.38619055750948555,A_g=-0.11581391754631215,K_g=-1.2918833950740123,S_h=-0.9010526571855902,B_h=0.25616288047698443,E_h=-0.32578757753723336,L_h=0.3820195264895569,A_h=-0.06795335246878369,K_h=-2.3651358583916626,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.212, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.38299999999999995, MAE_h(kcal/mol): 0.307)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.212, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.38299999999999995, MAE_h(kcal/mol): 0.307)"""), +) + +entry( + index = 346, + label = "C=CC=O + CCCO[O] <=> CCCOO + C=C[C]=O", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7946583791131063,B_g=-0.1762022366010953,E_g=-0.6930288992180452,L_g=0.39665112212361225,A_g=-0.03023814227979857,K_g=-1.2634045628904929,S_h=-0.9033470907694878,B_h=0.16388706592714097,E_h=-0.3628137246051758,L_h=0.3923774646814007,A_h=0.019630968490981955,K_h=-2.3346558109736257,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20600000000000002, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.365, MAE_h(kcal/mol): 0.295)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20600000000000002, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.365, MAE_h(kcal/mol): 0.295)"""), +) + +entry( + index = 347, + label = "C=CC=O + CO[O] <=> COO + C=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8600827233184887,B_g=-0.2872806778049226,E_g=-0.6432477539520786,L_g=0.4168685273133539,A_g=-0.1111297544149688,K_g=-1.173899661742289,S_h=-0.975354186918448,B_h=-0.005739749189110855,E_h=-0.31864771072983367,L_h=0.3822027879579193,A_h=0.06697840145709565,K_h=-2.270111121816383,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.335, MAE_h(kcal/mol): 0.28)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.335, MAE_h(kcal/mol): 0.28)"""), +) + +entry( + index = 348, + label = "C=CC=O + C[O] <=> CO + C=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8327034599451438,B_g=-0.10069118117704559,E_g=-0.49005582731856817,L_g=0.35945637450477635,A_g=0.44289898627955143,K_g=-0.5661973021937845,S_h=-0.9599235712823327,B_h=0.12614986436195239,E_h=-0.24168522447635363,L_h=0.34410639391474046,A_h=1.307423967591145,K_h=-1.5771115444332757,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.162, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.24600000000000002, MAE_h(kcal/mol): 0.20199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.162, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.24600000000000002, MAE_h(kcal/mol): 0.20199999999999999)"""), +) + +entry( + index = 349, + label = "C=CC=O + [CH3] <=> C + C=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.39033959715321065,B_g=-0.11795441149678515,E_g=-0.3686561002165697,L_g=0.24110611823632838,A_g=-0.0952739721722526,K_g=-0.011692081681522111,S_h=-0.45169553676094737,B_h=0.12447851977048713,E_h=-0.06520443044334745,L_h=0.24993932101139682,A_h=-0.09912979346659781,K_h=-1.145706717449415,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.109, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28, MAE_h(kcal/mol): 0.203)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.109, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28, MAE_h(kcal/mol): 0.203)"""), +) + +entry( + index = 350, + label = "C=CC=O + [CH]=C <=> C=C + C=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5236953024511731,B_g=-0.1308486884107647,E_g=-0.4274317183497635,L_g=0.2878011403750719,A_g=-0.10440039329670088,K_g=-0.31220423750221116,S_h=-0.5820017712253593,B_h=0.0855391229728411,E_h=-0.1349830671370208,L_h=0.2685586861970182,A_h=0.03678424192970405,K_h=-1.35635477964391,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.138, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.26, MAE_h(kcal/mol): 0.207)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.138, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.26, MAE_h(kcal/mol): 0.207)"""), +) + +entry( + index = 351, + label = "C=CC=O + [OH] <=> O + C=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5906003993209239,B_g=-1.567340042940192,E_g=0.07155993816615602,L_g=0.35489682917191945,A_g=1.201308246950572,K_g=-0.4362575906660975,S_h=-0.9220764128361266,B_h=-2.0246580415504978,E_h=0.5969925593374049,L_h=0.4199986331929839,A_h=2.201754594117202,K_h=-1.7283828908783478,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.348)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.348)"""), +) + +entry( + index = 352, + label = "C=CC=O + [O]O <=> OO + C=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4054769944399461,B_g=-1.9833582370403442,E_g=-0.2938560992897661,L_g=0.3963432428567634,A_g=0.27860141466327865,K_g=-1.127446544741784,S_h=-0.48993853997881626,B_h=-2.0339017500146985,E_h=0.02833222300882944,L_h=0.38366887970481867,A_h=0.40532305480652175,K_h=-2.2948734114215124,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33899999999999997, MAE_g(kcal/mol): 0.275, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.501, MAE_h(kcal/mol): 0.413)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33899999999999997, MAE_g(kcal/mol): 0.275, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.501, MAE_h(kcal/mol): 0.413)"""), +) + +entry( + index = 353, + label = "C=CC=O + [O][O] <=> [O]O + C=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.18907452213887138,B_g=0.6517364251666257,E_g=-0.26597836472247544,L_g=0.07301869945432085,A_g=-0.585747635638687,K_g=0.7134075744999457,S_h=-0.05531564161051151,B_h=1.4346220875521305,E_h=0.22704629838356388,L_h=0.17868726211208966,A_h=-0.9676205529535542,K_h=-0.5218626877675491,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.682, MAE_h(kcal/mol): 0.41)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.682, MAE_h(kcal/mol): 0.41)"""), +) + +entry( + index = 354, + label = "C=CC=O + [O] <=> [OH] + C=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.031806860448980845,B_g=0.4613717422904829,E_g=-0.24546041072461938,L_g=0.10856409385789498,A_g=0.01742450041189847,K_g=1.0791094998465132,S_h=-0.061605175204709615,B_h=0.9688813918558875,E_h=0.11865080507656232,L_h=0.1430319108274981,A_h=0.01861936518562142,K_h=0.16178322427034045,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.299, MAE_h(kcal/mol): 0.179)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.299, MAE_h(kcal/mol): 0.179)"""), +) + +entry( + index = 355, + label = "C=CCC + CC(C)O[O] <=> CC(C)OO + C=C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5647312104468852,B_g=1.1608880974885576,E_g=2.4509975215488216,L_g=-0.8563002066114884,A_g=-3.176969502319695,K_g=2.7273338244631407,S_h=-0.274503688230695,B_h=0.9202877809049093,E_h=2.5053602035238485,L_h=-0.8441096537360205,A_h=-3.063816541294005,K_h=1.9246412625770262,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.548, MAE_g(kcal/mol): 1.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.5659999999999998, MAE_h(kcal/mol): 1.101)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.548, MAE_g(kcal/mol): 1.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.5659999999999998, MAE_h(kcal/mol): 1.101)"""), +) + +entry( + index = 356, + label = "C=CCC + CO[O] <=> COO + C=C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16137271858120864,B_g=-0.20252591391667268,E_g=-0.11924457223405656,L_g=0.09987016979878198,A_g=0.6614272916136302,K_g=-0.030509369252974938,S_h=0.1119727571694359,B_h=-0.521818705015142,E_h=-0.0870345365546784,L_h=0.09847005218049312,A_h=0.8596722176293567,K_h=-0.9083904463788215,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24600000000000002, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.276, MAE_h(kcal/mol): 0.203)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24600000000000002, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.276, MAE_h(kcal/mol): 0.203)"""), +) + +entry( + index = 357, + label = "C=CCC + CO[O] <=> COO + [CH2]CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2519405362459144,B_g=-0.08943892701959329,E_g=-0.18075445147521774,L_g=0.11375405864191857,A_g=0.3872241521910495,K_g=0.3041773851879373,S_h=0.0014074480770233514,B_h=-0.3049324224375905,E_h=-0.06268275263868062,L_h=0.1039532353138966,A_h=0.4576845215470311,K_h=-0.44298695178436537,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.25, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.267)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.25, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.267)"""), +) + +entry( + index = 358, + label = "C=CCC + C[O] <=> CO + C=C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0015393963342442906,B_g=-0.2695556285849098,E_g=0.06889898164553375,L_g=0.006047628455959714,A_g=1.0518915065653274,K_g=0.5950793096077013,S_h=0.14638193046916306,B_h=-0.5124503787524554,E_h=0.16780153089136218,L_h=0.04283920084439826,A_h=1.7845122134083886,K_h=-0.28154092861581176,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.162, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.153)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.162, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.153)"""), +) + +entry( + index = 359, + label = "C=CCC + C[O] <=> CO + [CH2]CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08600827233184886,B_g=-0.1759749923803259,E_g=-0.05898820143649432,L_g=0.0663992952170704,A_g=0.7748588100712309,K_g=0.33636542949111203,S_h=0.00974217965814601,B_h=-0.32512050579239415,E_h=0.028962642459996156,L_h=0.12354755151120607,A_h=1.2834606979880754,K_h=-0.64563015304079,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.132, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14, MAE_h(kcal/mol): 0.121)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.132, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14, MAE_h(kcal/mol): 0.121)"""), +) + +entry( + index = 360, + label = "C=CCC + [CH2]C=C <=> C=CC + C=C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03379341476602943,B_g=-0.04411470066420067,E_g=-0.2752367341041447,L_g=0.06503582989245403,A_g=0.4813179205070482,K_g=-0.014609604257851768,S_h=0.1282463755600184,B_h=-0.0392765978994329,E_h=-0.11549870782072875,L_h=0.14509176973189164,A_h=0.3257289338673574,K_h=-1.1754390580765333,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16399999999999998, MAE_g(kcal/mol): 0.11699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.182, MAE_h(kcal/mol): 0.11900000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16399999999999998, MAE_g(kcal/mol): 0.11699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.182, MAE_h(kcal/mol): 0.11900000000000001)"""), +) + +entry( + index = 361, + label = "C=CCC + [CH3] <=> C + C=C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.019044531792222225,B_g=-0.10606440742943163,E_g=-0.18893524342291595,L_g=0.08937295289098282,A_g=0.3197399490812737,K_g=0.46174559568594226,S_h=0.11367342359583912,B_h=-0.10641626944868746,E_h=-0.02995958484788769,L_h=0.12005092269485118,A_h=0.3280087065337859,K_h=-0.5521594737172235,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.131, MAE_h(kcal/mol): 0.085)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.131, MAE_h(kcal/mol): 0.085)"""), +) + +entry( + index = 362, + label = "C=CCC + [CH3] <=> C + [CH2]CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0009676205529535541,B_g=-0.11964041700571937,E_g=-0.1954960039902904,L_g=0.09515668483250064,A_g=0.37069396774475966,K_g=0.5228522996967061,S_h=0.1061083901818386,B_h=-0.10446636742531136,E_h=-0.02202802849716235,L_h=0.1447472381713703,A_h=0.3749163119758297,K_h=-0.511101574345308,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.10099999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.10099999999999999)"""), +) + +entry( + index = 363, + label = "C=CCC + [H] <=> [H][H] + C=C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08565641031259302,B_g=0.12210345114051023,E_g=-0.1030662498070225,L_g=0.06628933833605295,A_g=0.012183222416733386,K_g=1.3156340813737812,S_h=0.16484002556262553,B_h=0.3063691923495518,E_h=0.15025974313971177,L_h=0.11356346671482168,A_h=-0.0872324589405098,K_h=0.1447545686301048,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.307, MAE_h(kcal/mol): 0.188)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.307, MAE_h(kcal/mol): 0.188)"""), +) + +entry( + index = 364, + label = "C=CCC + [H] <=> [H][H] + [CH2]CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0460059590177008,B_g=0.10736922908417204,E_g=-0.10050058924994869,L_g=0.07397898954853992,A_g=0.01933041968286759,K_g=1.31157300723487,S_h=0.144314741106035,B_h=0.26229114397902364,E_h=0.11819631663502356,L_h=0.1386922792566761,A_h=-0.11445778268043026,K_h=0.14062752036258322,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.325, MAE_h(kcal/mol): 0.2)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.325, MAE_h(kcal/mol): 0.2)"""), +) + +entry( + index = 365, + label = "C=CCC + [OH] <=> O + C=C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6331976950270837,B_g=-2.2583384050887814,E_g=0.5357465766106856,L_g=-0.02766515126399025,A_g=2.1291097480583403,K_g=0.7597727259956368,S_h=1.3196365118428164,B_h=-4.186534940152038,E_h=0.7481539489014598,L_h=0.042575304329956376,A_h=3.0884908653943204,K_h=-0.45847621109035674,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.445, MAE_g(kcal/mol): 0.322, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.706, MAE_h(kcal/mol): 0.55)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.445, MAE_g(kcal/mol): 0.322, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.706, MAE_h(kcal/mol): 0.55)"""), +) + +entry( + index = 366, + label = "C=CCC + [OH] <=> O + C=[C]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.33099953369746044,B_g=-1.5798971187523845,E_g=0.27231188106908055,L_g=0.025524657313517236,A_g=1.1668330995222345,K_g=0.5410758201106647,S_h=0.7235895816821616,B_h=-2.6455112440686896,E_h=0.44913720666260804,L_h=0.017094629768846122,A_h=1.7797180933960282,K_h=-0.48766609777112235,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48100000000000004, MAE_h(kcal/mol): 0.376)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48100000000000004, MAE_h(kcal/mol): 0.376)"""), +) + +entry( + index = 367, + label = "C=CCC + [OH] <=> O + [CH2]CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.37419792701984905,B_g=-2.7688168904416575,E_g=0.8979078903884913,L_g=-0.02367005125368959,A_g=1.2895816310313801,K_g=0.9206029906304928,S_h=1.1111582654337326,B_h=-5.849852679302995,E_h=0.8912518338575685,L_h=0.19954974767046701,A_h=2.60043625331027,K_h=-0.6883007533342949,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5579999999999999, MAE_g(kcal/mol): 0.44, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.965, MAE_h(kcal/mol): 0.7709999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5579999999999999, MAE_g(kcal/mol): 0.44, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.965, MAE_h(kcal/mol): 0.7709999999999999)"""), +) + +entry( + index = 368, + label = "C=CCC + [OH] <=> O + [CH]=CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11801305516666113,B_g=-1.2011176550234748,E_g=0.2659563733462719,L_g=0.06608408549148705,A_g=1.0438353324161156,K_g=0.6294591610724904,S_h=0.24465406026382475,B_h=-1.8576848524961338,E_h=0.4614597077952969,L_h=0.10742787275404801,A_h=1.6629658771317002,K_h=-0.3700708787523274,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.4, MAE_h(kcal/mol): 0.324)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.4, MAE_h(kcal/mol): 0.324)"""), +) + +entry( + index = 369, + label = "C=CCC + [O]O <=> OO + [CH2]CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.17205319695737023,B_g=-4.156340780624647,E_g=2.4517232369635367,L_g=-0.3365340300420054,A_g=-1.472828438476327,K_g=1.1009689277927823,S_h=0.8702060868308286,B_h=-7.499227885940939,E_h=2.48808231228664,L_h=-0.14204229889834105,A_h=-0.7934488534219144,K_h=-0.7270129059111715,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.25, MAE_g(kcal/mol): 0.948, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.71, MAE_h(kcal/mol): 1.3119999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.25, MAE_g(kcal/mol): 0.948, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.71, MAE_h(kcal/mol): 1.3119999999999998)"""), +) + +entry( + index = 370, + label = "C=CCC + [O][O] <=> [O]O + C=C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5489633937089831,B_g=0.2523583723937807,E_g=-0.11077789239571295,L_g=-0.050653469855371655,A_g=0.1942571564641605,K_g=1.1317495240189335,S_h=0.5789449699330742,B_h=0.5410684896519302,E_h=0.19143492985137928,L_h=0.10511877825268157,A_h=-0.21665903835678216,K_h=-0.009859466997897956,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.511, MAE_h(kcal/mol): 0.316)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.511, MAE_h(kcal/mol): 0.316)"""), +) + +entry( + index = 371, + label = "C=CCC + [O] <=> [OH] + C=C[CH]C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8183944044954065,B_g=0.21039882659752204,E_g=0.1579420638934642,L_g=-0.19565727408244932,A_g=0.733602988313484,K_g=2.1383461260638064,S_h=1.1025229850444955,B_h=0.11052132634000558,E_h=0.27115366858903006,L_h=-0.14746683836186855,A_h=0.7394013811724709,K_h=1.4256789278960447,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.306, MAE_h(kcal/mol): 0.252)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.306, MAE_h(kcal/mol): 0.252)"""), +) + +entry( + index = 372, + label = "C=CCO + [CH3] <=> C + C=[C]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13201423134954968,B_g=0.0785458653401313,E_g=-0.28566797688333334,L_g=0.11826229076363401,A_g=0.17933234248072535,K_g=0.336321446738705,S_h=-0.005431869922261997,B_h=0.17344598411692458,E_h=-0.11528612451742837,L_h=0.08452018920874606,A_h=0.2328520217012852,K_h=-0.5731612379915564,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.091, MAE_h(kcal/mol): 0.071)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.091, MAE_h(kcal/mol): 0.071)"""), +) + +entry( + index = 373, + label = "C=CCO + [H] <=> [H][H] + C=[C]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17733112724620778,B_g=0.6049094547706613,E_g=-0.27511211630565824,L_g=0.12031481920929306,A_g=-0.3356763663700693,K_g=1.0346575980805257,S_h=-0.18779902231906898,B_h=1.0889249840920041,E_h=-0.026448295114063814,L_h=0.13727017026218374,A_h=-0.6500650805751604,K_h=-0.14075946861980412,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.109, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35700000000000004, MAE_h(kcal/mol): 0.222)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.109, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35700000000000004, MAE_h(kcal/mol): 0.222)"""), +) + +entry( + index = 374, + label = "C=CCO + [OH] <=> O + C=[C]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09075107913306818,B_g=-1.7146749330448392,E_g=0.3761038462908182,L_g=0.17777828522901207,A_g=1.2916194985595704,K_g=0.20183685079563002,S_h=0.3242481812029891,B_h=-4.014459751818464,E_h=0.4838029460180425,L_h=0.3526537087991635,A_h=2.2805423645955716,K_h=-1.4309641886436166,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.289, MAE_g(kcal/mol): 0.212, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.627, MAE_h(kcal/mol): 0.47200000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.289, MAE_g(kcal/mol): 0.212, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.627, MAE_h(kcal/mol): 0.47200000000000003)"""), +) + +entry( + index = 375, + label = "C=CCO + [O][O] <=> [O]O + C=[C]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1829022758844252,B_g=1.322964540108278,E_g=-0.27829353539642976,L_g=-0.016332262060458475,A_g=-0.5120398730633237,K_g=1.0634369790721594,S_h=0.07744629652995681,B_h=2.100147105598344,E_h=0.09890254924582843,L_h=0.06334249392478532,A_h=-1.249931179736488,K_h=0.11791042874437817,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.159, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.593, MAE_h(kcal/mol): 0.39799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.159, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.593, MAE_h(kcal/mol): 0.39799999999999996)"""), +) + +entry( + index = 376, + label = "C=CO + CO[O] <=> COO + C=C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5820824062714388,B_g=-3.0351177953484503,E_g=0.012982242418793517,L_g=0.4304738587245796,A_g=0.9185138098911613,K_g=-1.2521816305679785,S_h=-0.09124955032701394,B_h=-5.949862127817732,E_h=-0.006656056530922933,L_h=0.5889363851881931,A_h=2.1129094342551027,K_h=-3.163525441000628,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.358, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.843, MAE_h(kcal/mol): 0.6509999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.358, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.843, MAE_h(kcal/mol): 0.6509999999999999)"""), +) + +entry( + index = 377, + label = "C=CO + [CH3] <=> C + C=C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5126336402208177,B_g=-2.94105334886739,E_g=0.18041725037343084,L_g=0.36642764076128265,A_g=0.5901972240905266,K_g=-0.5199421075791109,S_h=0.011809369021274057,B_h=-5.855665733079451,E_h=0.17997742284936105,L_h=0.5144809158219109,A_h=1.7568177403094603,K_h=-2.4097050474974018,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35600000000000004, MAE_g(kcal/mol): 0.266, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8240000000000001, MAE_h(kcal/mol): 0.643)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35600000000000004, MAE_g(kcal/mol): 0.266, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8240000000000001, MAE_h(kcal/mol): 0.643)"""), +) + +entry( + index = 378, + label = "C=CO + [H] <=> [H][H] + C=C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6121886002940163,B_g=-2.727986235290511,E_g=0.1436549998199303,L_g=0.42587766109805025,A_g=0.29613587195619456,K_g=-0.022805057123018994,S_h=-0.20433653722409334,B_h=-5.357399791978246,E_h=0.22860768609401164,L_h=0.5999100819137345,A_h=1.3539137368853227,K_h=-2.1616496543807706,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.748, MAE_h(kcal/mol): 0.565)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.748, MAE_h(kcal/mol): 0.565)"""), +) + +entry( + index = 379, + label = "C=CO + [H] <=> [H][H] + [CH]=CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16961215419878287,B_g=0.42449953485596487,E_g=-0.18480086469665985,L_g=0.11624641461164743,A_g=-0.0790223451578736,K_g=1.1119939377294652,S_h=-0.12569537592041358,B_h=0.6947442265619174,E_h=0.03175554723783937,L_h=0.12463978986264605,A_h=0.010577851953878626,K_h=-0.05522034564696305,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.245, MAE_h(kcal/mol): 0.153)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.245, MAE_h(kcal/mol): 0.153)"""), +) + +entry( + index = 380, + label = "C=CO + [OH] <=> O + C=C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.29002959983035886,B_g=-4.681326243813092,E_g=0.9498515209811343,L_g=0.329811999382472,A_g=2.6429162616766777,K_g=-0.9562730028325535,S_h=0.08585433269842443,B_h=-8.632208927027266,E_h=1.1581904886742629,L_h=0.5639761731972321,A_h=4.766704096693774,K_h=-2.9412805930881594,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6709999999999999, MAE_g(kcal/mol): 0.48200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.328, MAE_h(kcal/mol): 1.028)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6709999999999999, MAE_g(kcal/mol): 0.48200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.328, MAE_h(kcal/mol): 1.028)"""), +) + +entry( + index = 381, + label = "C=CO + [O][O] <=> [O]O + C=C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2239528447976063,B_g=-2.6554586765714014,E_g=0.022585143360984092,L_g=0.3618021212998153,A_g=0.5852858167384137,K_g=-0.2902715049685972,S_h=0.14770141304137244,B_h=-5.187076583282217,E_h=0.14637460001042854,L_h=0.6338574363131884,A_h=1.3557976647800885,K_h=-2.290350518382328,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35100000000000003, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.569)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35100000000000003, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.569)"""), +) + +entry( + index = 382, + label = "C=CO + [O] <=> [OH] + C=C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10277303145764263,B_g=-2.471684076097571,E_g=0.2510462202803058,L_g=0.2230731897494667,A_g=0.8989121632351172,K_g=0.6668811529120957,S_h=0.6205013404989356,B_h=-5.10364863242491,E_h=0.32844120359912116,L_h=0.43943900975686895,A_h=1.6509365943483911,K_h=-0.9877060098860748,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.397, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7929999999999999, MAE_h(kcal/mol): 0.612)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.397, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7929999999999999, MAE_h(kcal/mol): 0.612)"""), +) + +entry( + index = 383, + label = "C=O + CC(=O)CO[O] <=> CC(=O)COO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.41044704546193483,B_g=0.08611089875413182,E_g=-0.2712489645525785,L_g=0.21294982623712685,A_g=-0.03644704082791721,K_g=-0.007652998918814474,S_h=-0.4098239564695026,B_h=0.29244132075400825,E_h=-0.14531168349392654,L_h=0.20347154309342272,A_h=0.45392399621623436,K_h=-0.9802509333530918,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.096, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.14800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.096, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.14800000000000002)"""), +) + +entry( + index = 384, + label = "C=O + CC(=O)O[O] <=> CC(=O)OO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11919325902291507,B_g=-0.10045660649754172,E_g=-0.33668796967542985,L_g=0.10968565404427294,A_g=0.6562739791232792,K_g=0.09871195731873152,S_h=0.2996691530662219,B_h=0.0917920042733667,E_h=-0.17080701897250578,L_h=0.033529518251587544,A_h=0.7099695893534669,K_h=-0.5366922057874357,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.183, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.162, MAE_h(kcal/mol): 0.11800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.183, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.162, MAE_h(kcal/mol): 0.11800000000000001)"""), +) + +entry( + index = 385, + label = "C=O + C[O] <=> CO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7038999695213036,B_g=0.1475694647841515,E_g=-0.345235284559853,L_g=0.291920858183859,A_g=0.7187001657062523,K_g=-0.12693422344654348,S_h=-0.7710103192356202,B_h=0.4656820520263669,E_h=-0.22477385617586992,L_h=0.2756472397932765,A_h=1.5836283222482435,K_h=-1.0112367824238089,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.14300000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.14300000000000002)"""), +) + +entry( + index = 386, + label = "C=O + [CH3] <=> C + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.46156233421757986,B_g=-0.08103822130986016,E_g=-0.28313896861993204,L_g=0.2311440248161475,A_g=-0.024564367219298184,K_g=0.15915892004339063,S_h=-0.45014147950923405,B_h=0.09025260793912242,E_h=-0.086821953251378,L_h=0.21568408734509412,A_h=0.2324341855534189,K_h=-0.896280528549433,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.134)"""), +) + +entry( + index = 387, + label = "C=O + [OH] <=> O + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.023728694923565562,B_g=-1.4010192647131978,E_g=0.3374943201362245,L_g=0.16883512557292618,A_g=2.202538953201793,K_g=0.18708063736308828,S_h=-0.027327950162203407,B_h=-1.7979122919750483,E_h=0.7131729998204418,L_h=0.17785892027509156,A_h=3.1705626813857446,K_h=-0.7663994606916219,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.373, MAE_g(kcal/mol): 0.249, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.349)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.373, MAE_g(kcal/mol): 0.249, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.349)"""), +) + +entry( + index = 388, + label = "C=O + [O]OC=O <=> O=COO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3403825208776161,B_g=-0.13721152659230776,E_g=-0.31663916503658157,L_g=0.08743038132634122,A_g=0.5716511634922501,K_g=0.44451168720114065,S_h=0.45780913934551754,B_h=0.2039113706174925,E_h=-0.08150737066886794,L_h=0.04721548470889275,A_h=0.46499298890532426,K_h=-0.23722830556577965,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.149, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16, MAE_h(kcal/mol): 0.127)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.149, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16, MAE_h(kcal/mol): 0.127)"""), +) + +entry( + index = 389, + label = "C=O + [O]O <=> OO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17844535697385128,B_g=-1.7980295793148005,E_g=-0.13294519960883072,L_g=0.2963631161769639,A_g=0.6460040064362493,K_g=-0.6184488120532765,S_h=-0.1361192882408678,B_h=-1.817697200099455,E_h=0.06974931485873535,L_h=0.2621811870980062,A_h=0.903984840679389,K_h=-1.624700882537628,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.244, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.413, MAE_h(kcal/mol): 0.306)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.244, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.413, MAE_h(kcal/mol): 0.306)"""), +) + +entry( + index = 390, + label = "C=O + [O][O] <=> [O]O + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.23157652188148276,B_g=0.8797356831856741,E_g=-0.2152809121146968,L_g=0.02528275217527885,A_g=-0.35200129797179325,K_g=0.9630610076206971,S_h=0.092195179503764,B_h=1.6722975511007143,E_h=0.16396770097322044,L_h=0.09868263548379354,A_h=-0.5986932257638081,K_h=-0.0785312044226623,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10800000000000001, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.545, MAE_h(kcal/mol): 0.324)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10800000000000001, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.545, MAE_h(kcal/mol): 0.324)"""), +) + +entry( + index = 391, + label = "C=[C]C + [CH]=O <=> C=CC + [C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4880179597903781,B_g=-0.3722700163726764,E_g=-0.15725300077242152,L_g=0.215904001107129,A_g=0.3020662130724023,K_g=-0.012762328656758618,S_h=-0.3963065905630909,B_h=-0.4821902450964533,E_h=-0.03990701735059961,L_h=0.20411662346205842,A_h=0.7203568493802486,K_h=-1.1123384692899865,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.098)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.098)"""), +) + +entry( + index = 392, + label = "C=[C]C=C + OO <=> C=CC=C + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4858408135462326,B_g=-1.8530300111997287,E_g=-0.09513469345629717,L_g=0.2962238374610085,A_g=0.27509745538818925,K_g=-0.47584939829111367,S_h=0.15723833985495253,B_h=-4.6193472152129225,E_h=-0.14546562312735098,L_h=0.4172130588738753,A_h=1.2660361975761774,K_h=-2.368119355096603,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.16899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.624, MAE_h(kcal/mol): 0.494)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.16899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.624, MAE_h(kcal/mol): 0.494)"""), +) + +entry( + index = 393, + label = "C=[C]C=C + [CH]=O <=> C=CC=C + [C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5174717429855855,B_g=-0.4453033767444663,E_g=-0.16067632500143145,L_g=0.21470180587467155,A_g=0.3511802865935297,K_g=-0.11788110690944016,S_h=-0.40829922105272737,B_h=-0.6398170992643342,E_h=-0.05934006345575015,L_h=0.19143492985137928,A_h=0.7592376025080185,K_h=-1.1927682625248834,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.141, MAE_h(kcal/mol): 0.113)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.141, MAE_h(kcal/mol): 0.113)"""), +) + +entry( + index = 394, + label = "C=[C]C=C + [O]O <=> C=CC=C + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11043336083519162,B_g=-4.782061407742544,E_g=0.5314729191684741,L_g=0.29905339453252416,A_g=1.0794540314070347,K_g=-0.591252810148294,S_h=0.7698374458381008,B_h=-8.239501591702812,E_h=0.5493372471044423,L_h=0.49982732881165215,A_h=1.9483992793355296,K_h=-2.725420574733437,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6759999999999999, MAE_g(kcal/mol): 0.539, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.239, MAE_h(kcal/mol): 0.985)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6759999999999999, MAE_g(kcal/mol): 0.539, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.239, MAE_h(kcal/mol): 0.985)"""), +) + +entry( + index = 395, + label = "C=[C]CO + OO <=> C=CCO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.51558781509082,B_g=-4.741883163418768,E_g=0.1933115272874104,L_g=0.5449609632399478,A_g=0.37745265069796563,K_g=-1.4413147963767259,S_h=0.35391454770149694,B_h=-9.921753905764975,E_h=0.1577514719663673,L_h=0.8513081642132962,A_h=1.862039144984425,K_h=-4.210505540213842,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5329999999999999, MAE_g(kcal/mol): 0.39799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.35, MAE_h(kcal/mol): 1.058)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5329999999999999, MAE_g(kcal/mol): 0.39799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.35, MAE_h(kcal/mol): 1.058)"""), +) + +entry( + index = 396, + label = "CC(=O)O[O] + [O]O <=> CC(=O)OO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6526527325084377,B_g=-5.181080268037399,E_g=0.14180039376010267,L_g=0.5941336804309513,A_g=1.0083192598474795,K_g=-2.0010612948841535,S_h=-0.06442007135875631,B_h=-8.564805358963572,E_h=0.11527146359995938,L_h=0.6897961669161321,A_h=2.3551884258889504,K_h=-3.985460457064796,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.618, MAE_g(kcal/mol): 0.49700000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2590000000000001, MAE_h(kcal/mol): 1.0270000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.618, MAE_g(kcal/mol): 0.49700000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2590000000000001, MAE_h(kcal/mol): 1.0270000000000001)"""), +) + +entry( + index = 397, + label = "CC(C)(C)O + CO[O] <=> COO + CC(C)(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.996018750090994,B_g=-1.7242705035282953,E_g=-0.4608952624727406,L_g=0.5563891484070281,A_g=-0.4816771129850385,K_g=-1.81012483622672,S_h=-0.8212899356955325,B_h=-3.5721472022376726,E_h=-0.3426769544615136,L_h=0.7209799383726807,A_h=-0.36780576700336803,K_h=-3.6434139220544495,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5329999999999999, MAE_h(kcal/mol): 0.41700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5329999999999999, MAE_h(kcal/mol): 0.41700000000000004)"""), +) + +entry( + index = 398, + label = "CC(C)(C)O + CO[O] <=> COO + [CH2]C(C)(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6309179223606551,B_g=-1.7931988070087672,E_g=-0.21119784659958216,L_g=0.3669334424139629,A_g=0.1551564895743555,K_g=-0.9858074210738402,S_h=-0.21210682348265975,B_h=-4.000260653249745,E_h=-0.2699368124391036,L_h=0.5548497520727839,A_h=0.7069787621897922,K_h=-2.649667614171149,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.55, MAE_h(kcal/mol): 0.409)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.55, MAE_h(kcal/mol): 0.409)"""), +) + +entry( + index = 399, + label = "CC(C)(C)O + C[CH2] <=> CC + CC(C)(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21863093175636175,B_g=-1.7365050391561703,E_g=0.006905292127895818,L_g=0.24046103786769274,A_g=-0.23530772537734157,K_g=-0.3216092160585703,S_h=0.14665315744233942,B_h=-3.837531799802654,E_h=0.19673485151642034,L_h=0.3999791503890737,A_h=-0.09414508152714011,K_h=-1.9477102162144868,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.223, MAE_g(kcal/mol): 0.17300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.535, MAE_h(kcal/mol): 0.405)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.223, MAE_g(kcal/mol): 0.17300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.535, MAE_h(kcal/mol): 0.405)"""), +) + +entry( + index = 400, + label = "CC(C)(C)O + C[CH2] <=> CC + [CH2]C(C)(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25707185736006205,B_g=0.052618032796216754,E_g=-0.3348187026981332,L_g=0.19617773665259858,A_g=-0.7321222356491156,K_g=-0.21648310734715423,S_h=-0.2638525316894714,B_h=0.32254018431785136,E_h=0.020884476934580874,L_h=0.1705577833755329,A_h=-1.3005846495918598,K_h=-1.189161676827511,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.212)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.212)"""), +) + +entry( + index = 401, + label = "CC(C)(C)O + C[O] <=> CO + CC(C)(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9582668876083364,B_g=-1.870762390878476,E_g=-0.39309584963738137,L_g=0.5452908338830003,A_g=-0.8275428169960583,K_g=-1.4221749686209553,S_h=-0.7025291737379528,B_h=-3.846841482395465,E_h=-0.27052324913786335,L_h=0.6738744105448053,A_h=-0.9249792744949873,K_h=-3.2807687980001665,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.57, MAE_h(kcal/mol): 0.444)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.57, MAE_h(kcal/mol): 0.444)"""), +) + +entry( + index = 402, + label = "CC(C)(C)O + C[O] <=> CO + [CH2]C(C)(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.669380839340559,B_g=-1.8037400066689733,E_g=-0.19065790122552265,L_g=0.39797060469582163,A_g=0.18634759148963861,K_g=-0.8500326643934937,S_h=-0.3386012194051335,B_h=-3.935393423908184,E_h=-0.1969181129847828,L_h=0.5747006343258007,A_h=1.1027062465128576,K_h=-2.525350364492821,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.525, MAE_h(kcal/mol): 0.382)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.525, MAE_h(kcal/mol): 0.382)"""), +) + +entry( + index = 403, + label = "CC(C)(C)O + [CH2]O <=> CO + CC(C)(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4029699775527483,B_g=-1.2891418035073103,E_g=0.11958910379457789,L_g=0.25274688670670903,A_g=0.16796280098352112,K_g=-0.32951145057435766,S_h=-0.1221620948103862,B_h=-3.197890631547948,E_h=0.3831264257584659,L_h=0.41731568529615815,A_h=0.6147176085574176,K_h=-1.9761597265630684,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.187, MAE_g(kcal/mol): 0.145, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.509, MAE_h(kcal/mol): 0.39399999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.187, MAE_g(kcal/mol): 0.145, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.509, MAE_h(kcal/mol): 0.39399999999999996)"""), +) + +entry( + index = 404, + label = "CC(C)(C)O + [CH2]O <=> CO + [CH2]C(C)(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.568594362199965,B_g=-2.9862309660480926,E_g=0.029409800442800445,L_g=0.44930580721350144,A_g=-0.05289659022812763,K_g=-1.1382369799989631,S_h=-0.07762222753958474,B_h=-5.651725040627019,E_h=0.0016420227565272431,L_h=0.6155752722293538,A_h=0.5177942831699034,K_h=-3.100615444141177,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.349, MAE_g(kcal/mol): 0.273, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.804, MAE_h(kcal/mol): 0.638)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.349, MAE_g(kcal/mol): 0.273, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.804, MAE_h(kcal/mol): 0.638)"""), +) + +entry( + index = 405, + label = "CC(C)(C)O + [CH3] <=> C + CC(C)(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.30790125822506165,B_g=-1.730464741158945,E_g=-0.06092344254240143,L_g=0.27547130878364856,A_g=0.09031125160899839,K_g=-0.08196918956914123,S_h=0.15056029194782614,B_h=-3.9995276073762946,E_h=-0.08370650828921694,L_h=0.45258985272655594,A_h=0.5434288973644381,K_h=-1.749150080473177,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.207, MAE_g(kcal/mol): 0.158, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.523, MAE_h(kcal/mol): 0.389)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.207, MAE_g(kcal/mol): 0.158, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.523, MAE_h(kcal/mol): 0.389)"""), +) + +entry( + index = 406, + label = "CC(C)(C)O + [CH3] <=> C + [CH2]C(C)(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.14380893945335474,B_g=-1.4004694803081106,E_g=-0.17779294614648108,L_g=0.24031442869300276,A_g=0.37679290941186094,K_g=0.02640431236165683,S_h=0.2904181141432872,B_h=-3.1621326538410734,E_h=-0.12388475261299292,L_h=0.39665112212361225,A_h=0.8254096535043196,K_h=-1.506783123334515,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42700000000000005, MAE_h(kcal/mol): 0.325)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42700000000000005, MAE_h(kcal/mol): 0.325)"""), +) + +entry( + index = 407, + label = "CC(C)(C)O + [CH]=O <=> C=O + CC(C)(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.38310443438226244,B_g=-1.5019156987348095,E_g=-0.20611783869657604,L_g=0.360350690470385,A_g=0.3181199177009499,K_g=-0.42952822954782954,S_h=-0.20188816400677145,B_h=-3.3059562542118974,E_h=0.011714073057725602,L_h=0.5779260361689791,A_h=0.516328191423004,K_h=-1.9680155869090425,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5489999999999999, MAE_h(kcal/mol): 0.43200000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5489999999999999, MAE_h(kcal/mol): 0.43200000000000005)"""), +) + +entry( + index = 408, + label = "CC(C)(C)O + [CH]=O <=> C=O + [CH2]C(C)(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1882021975494663,B_g=-1.8104986896221793,E_g=-0.06194237630649646,L_g=0.2604145465429925,A_g=0.8952909166202759,K_g=0.13615594053454028,S_h=0.23139326041312036,B_h=-4.107175393892378,E_h=-0.10324951127538493,L_h=0.5126556315970213,A_h=1.8529053934012423,K_h=-1.505097117825581,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.532, MAE_h(kcal/mol): 0.38799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.532, MAE_h(kcal/mol): 0.38799999999999996)"""), +) + +entry( + index = 409, + label = "CC(C)(C)O + [H] <=> [H][H] + CC(C)(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.487160296118442,B_g=-1.5885030773066837,E_g=-0.15253218534740573,L_g=0.3835369314475978,A_g=-0.6602544182161107,K_g=0.027855743191087162,S_h=-0.22221552607753062,B_h=-3.507360607942192,E_h=-0.01679408096073176,L_h=0.5851978512335999,A_h=-0.9093360755555714,K_h=-1.9774425568416054,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.569, MAE_h(kcal/mol): 0.452)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.569, MAE_h(kcal/mol): 0.452)"""), +) + +entry( + index = 410, + label = "CC(C)(C)O + [H] <=> [H][H] + [CH2]C(C)(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0727034897287375,B_g=-0.7957872697582188,E_g=-0.3010032965559003,L_g=0.2027238363025041,A_g=-0.15069224020504704,K_g=0.694648930598369,S_h=0.4464102760133753,B_h=-1.3657157754478622,E_h=-0.1018127413634236,L_h=0.271270955928782,A_h=-0.518893851980078,K_h=-0.7487916988113609,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.26899999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.26899999999999996)"""), +) + +entry( + index = 411, + label = "CC(C)(C)O + [OH] <=> O + CC(C)(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6776935795454782,B_g=-2.926927554886015,E_g=-0.02046664078671457,L_g=0.5134473211403469,A_g=-0.5647825236580267,K_g=-1.055871945658159,S_h=-0.4445849917884856,B_h=-5.453707358832062,E_h=0.2042852240129519,L_h=0.6804718234058523,A_h=-0.6727895026520999,K_h=-3.056793961826357,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.807, MAE_h(kcal/mol): 0.613)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.807, MAE_h(kcal/mol): 0.613)"""), +) + +entry( + index = 412, + label = "CC(C)(C)O + [OH] <=> O + [CH2]C(C)(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.02747455933689334,B_g=-2.020655611081463,E_g=0.6536643358137983,L_g=0.11599717901467456,A_g=0.2813943194411218,K_g=0.5712406578031183,S_h=0.567208905499145,B_h=-4.485778926611659,E_h=0.779051832467363,L_h=0.29258059946996373,A_h=0.6368555939355974,K_h=-1.0666990332090105,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.715, MAE_h(kcal/mol): 0.5539999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.715, MAE_h(kcal/mol): 0.5539999999999999)"""), +) + +entry( + index = 413, + label = "CC(C)(C)O + [O]O <=> OO + CC(C)(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8144506176962473,B_g=-2.1867051623352807,E_g=-0.2773259148434762,L_g=0.5259530837413982,A_g=-0.38161635125915966,K_g=-1.500053762216247,S_h=-0.578453829197863,B_h=-4.26266908456852,E_h=-0.1601118796788752,L_h=0.6958071430784194,A_h=-0.36876605709758714,K_h=-3.349293926250241,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.302, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6609999999999999, MAE_h(kcal/mol): 0.507)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.302, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6609999999999999, MAE_h(kcal/mol): 0.507)"""), +) + +entry( + index = 414, + label = "CC(C)(C)O + [O]O <=> OO + [CH2]C(C)(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6667125523612023,B_g=-2.4303036365413377,E_g=0.11188479166462194,L_g=0.3691619018692499,A_g=0.5595412456628617,K_g=-0.7110178449524999,S_h=-0.26034857241438203,B_h=-4.879497865241473,E_h=0.04520693901564067,L_h=0.5883939312418404,A_h=1.3096011138352905,K_h=-2.4847029708100368,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.365, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.728, MAE_h(kcal/mol): 0.555)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.365, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.728, MAE_h(kcal/mol): 0.555)"""), +) + +entry( + index = 415, + label = "CC(C)(C)O + [O][O] <=> [O]O + CC(C)(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.29959584847887694,B_g=-1.4059453329827796,E_g=-0.2934016108482273,L_g=0.36310694295455564,A_g=-0.627949086573184,K_g=-0.5423733113066705,S_h=-0.13922740274429435,B_h=-3.0870247736474212,E_h=-0.09436499528917501,L_h=0.6371781341199154,A_h=-1.002762772126731,K_h=-2.4750560871154392,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6409999999999999, MAE_h(kcal/mol): 0.49200000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6409999999999999, MAE_h(kcal/mol): 0.49200000000000005)"""), +) + +entry( + index = 416, + label = "CC(C)(C)O + [O][O] <=> [O]O + [CH2]C(C)(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7319756264744257,B_g=-0.4990209783508575,E_g=-0.45489161676918793,L_g=0.07463140037591011,A_g=-0.3476763273184403,K_g=0.48759279318377735,S_h=1.262033767107142,B_h=-0.8813044013548564,E_h=-0.13120788088875504,L_h=0.17484610173521342,A_h=-1.259424123797661,K_h=-0.7272181587557374,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.149, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.551, MAE_h(kcal/mol): 0.39899999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.149, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.551, MAE_h(kcal/mol): 0.39899999999999997)"""), +) + +entry( + index = 417, + label = "CC(C)(C)O + [O] <=> [OH] + CC(C)(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2725757775835224,B_g=-1.3358588170222574,E_g=-0.11706009553117656,L_g=0.3454991810742948,A_g=-1.1505448202141828,K_g=4.184467750788911,S_h=-0.12019753186954112,B_h=-2.9175152458709213,E_h=0.1697587633734728,L_h=0.5495131781140703,A_h=-1.8093111553071908,K_h=2.2875942658981576,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.243, MAE_g(kcal/mol): 0.19399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.623, MAE_h(kcal/mol): 0.501)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.243, MAE_g(kcal/mol): 0.19399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.623, MAE_h(kcal/mol): 0.501)"""), +) + +entry( + index = 418, + label = "CC(C)(C)O + [O] <=> [OH] + [CH2]C(C)(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21199686660164233,B_g=-1.4441443534482414,E_g=-0.15896832811629374,L_g=0.20133837960168424,A_g=0.04081599423367719,K_g=0.6088898938634929,S_h=0.6790936971637671,B_h=-3.397535675181963,E_h=-0.13542289466109061,L_h=0.42250565008018176,A_h=-0.042538652036283896,K_h=-0.9186530886071167,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.243, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.536, MAE_h(kcal/mol): 0.39899999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.243, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.536, MAE_h(kcal/mol): 0.39899999999999997)"""), +) + +entry( + index = 419, + label = "CC(C)(C)O[O] + C=C(C)C <=> CC(C)(C)OO + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.32207836541757806,B_g=0.15616809287971603,E_g=0.2567199953408062,L_g=-0.03425523366630272,A_g=0.0981108597025028,K_g=-0.08276087911246686,S_h=-0.16246495693264865,B_h=0.10599110284208665,E_h=0.3521332462290142,L_h=0.005123990655413139,A_h=0.18543128414782656,K_h=-1.0382275314842255,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.248, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.331, MAE_h(kcal/mol): 0.249)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.248, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.331, MAE_h(kcal/mol): 0.249)"""), +) + +entry( + index = 420, + label = "CC(C)(C)O[O] + C=CC=O <=> CC(C)(C)OO + C=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7299450894049702,B_g=-0.10625499935652853,E_g=-0.7021259985075555,L_g=0.37268052206180824,A_g=-0.03978973001084766,K_g=-1.3480347089802565,S_h=-0.8441682974058964,B_h=0.28664292789502144,E_h=-0.38363222741114616,L_h=0.36886868351987,A_h=-0.014763543891276197,K_h=-2.4012823504114653,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.209, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35600000000000004, MAE_h(kcal/mol): 0.289)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.209, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35600000000000004, MAE_h(kcal/mol): 0.289)"""), +) + +entry( + index = 421, + label = "CC(C)(C)O[O] + C=CC <=> CC(C)(C)OO + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0027562524841707303,B_g=-0.01611967875715807,E_g=0.07518851523973186,L_g=-0.026440964655329316,A_g=0.32650596249321406,K_g=0.0878775393091455,S_h=0.17892183679159357,B_h=-0.09594104391709178,E_h=0.15174049580408008,L_h=0.02606711125986999,A_h=0.3641112158011817,K_h=-0.804334584642642,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20800000000000002, MAE_g(kcal/mol): 0.145, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.135)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20800000000000002, MAE_g(kcal/mol): 0.145, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.135)"""), +) + +entry( + index = 422, + label = "CC(C)(C)O[O] + C=O <=> CC(C)(C)OO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4732837377340399,B_g=0.09034790390267086,E_g=-0.5034632363439625,L_g=0.2561482195595155,A_g=0.21229741540975666,K_g=-0.5685137271538855,S_h=-0.4461537099576679,B_h=0.38725347402598753,E_h=-0.35909718202678603,L_h=0.2321776194977115,A_h=0.4251299543071316,K_h=-1.43346387507208,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.141)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.141)"""), +) + +entry( + index = 423, + label = "CC(C)(C)O[O] + CC=CC <=> CC(C)(C)OO + [CH2]C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08036381910628647,B_g=0.021712818771578993,E_g=0.19016676049031137,L_g=-0.06914088678377214,A_g=0.44468028775203405,K_g=-0.1069733843125092,S_h=0.13899282806479046,B_h=-0.13558416475324953,E_h=0.22276531048261786,L_h=-0.014946805359638615,A_h=0.46876084469485546,K_h=-1.0981833534736736,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.276, MAE_h(kcal/mol): 0.218)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.276, MAE_h(kcal/mol): 0.218)"""), +) + +entry( + index = 424, + label = "CC(C)(C)O[O] + CC=O <=> CC(C)(C)OO + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.535856533491703,B_g=-0.05671575922880037,E_g=-0.6322300744741303,L_g=0.3053355976679878,A_g=0.06241152566550424,K_g=-0.9903962882416352,S_h=-0.5824342682906946,B_h=0.29719878847269654,E_h=-0.3675418704889261,L_h=0.30344433931448767,A_h=0.047230145626361734,K_h=-1.9980777981792133,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.171, MAE_g(kcal/mol): 0.128, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.287, MAE_h(kcal/mol): 0.22899999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.171, MAE_g(kcal/mol): 0.128, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.287, MAE_h(kcal/mol): 0.22899999999999998)"""), +) + +entry( + index = 425, + label = "CC(C)(C)O[O] + CCC=O <=> CC(C)(C)OO + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.444812236009255,B_g=-0.03235664485406809,E_g=-0.6115361894666462,L_g=0.27002477794391755,A_g=0.1393886728364533,K_g=-0.9745111841639809,S_h=-0.44492952334900704,B_h=0.2892525712045022,E_h=-0.35032995338032813,L_h=0.256140889100781,A_h=0.10119698282972588,K_h=-1.8518717987196782,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.121, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.248, MAE_h(kcal/mol): 0.198)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.121, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.248, MAE_h(kcal/mol): 0.198)"""), +) + +entry( + index = 426, + label = "CC(C)(C)O[O] + CCCC <=> CC(C)(C)OO + C[CH]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09304551271696561,B_g=0.25858926231810286,E_g=0.4938383440255685,L_g=-0.17329204448350014,A_g=-0.2328813435362232,K_g=0.3039501409671679,S_h=0.1737831852187114,B_h=0.06562959704994825,E_h=0.641143912295278,L_h=-0.18089373019117314,A_h=-0.31136856520647854,K_h=-0.43820016223073904,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.29, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.389, MAE_h(kcal/mol): 0.298)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.29, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.389, MAE_h(kcal/mol): 0.298)"""), +) + +entry( + index = 427, + label = "CC(C)(C)O[O] + CCCC <=> CC(C)(C)OO + [CH2]CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07090019688005134,B_g=0.19426448692289497,E_g=0.6568017721521628,L_g=-0.20511356584995,A_g=-0.2876545312003819,K_g=0.617510513335261,S_h=0.17782959844015356,B_h=0.0007037240385116757,E_h=0.7684886414309533,L_h=-0.16934825768434095,A_h=-0.37654367381488796,K_h=-0.0885006283015777,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.409, MAE_h(kcal/mol): 0.307)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.409, MAE_h(kcal/mol): 0.307)"""), +) + +entry( + index = 428, + label = "CC(C)(C)O[O] + CCC <=> CC(C)(C)OO + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.15981866132949535,B_g=-0.08998871142468053,E_g=-0.004559545332856899,L_g=-0.05736083959743607,A_g=0.48881697979243827,K_g=0.1979443772076123,S_h=0.47692697572508475,B_h=-0.36042399505772993,E_h=0.07955013818675735,L_h=-0.059083497400042775,A_h=0.43178601083805457,K_h=-0.47296119754972205,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.205, MAE_g(kcal/mol): 0.142, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.152)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.205, MAE_g(kcal/mol): 0.142, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.152)"""), +) + +entry( + index = 429, + label = "CC(C)(C)O[O] + CCC <=> CC(C)(C)OO + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.004354292488290994,B_g=-0.07430152973285777,E_g=-0.07403763321841589,L_g=0.011574794341770167,A_g=0.3541564528397353,K_g=-0.07361979707054957,S_h=0.23164249601009326,B_h=-0.19613375390019158,E_h=0.06757216861458987,L_h=0.024901568321085026,A_h=0.24730768632571254,K_h=-0.832644816275268,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.153, MAE_g(kcal/mol): 0.107, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11800000000000001, MAE_h(kcal/mol): 0.085)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.153, MAE_g(kcal/mol): 0.107, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11800000000000001, MAE_h(kcal/mol): 0.085)"""), +) + +entry( + index = 430, + label = "CC(C)(C)O[O] + CC <=> CC(C)(C)OO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10251646540193526,B_g=-0.0967473943778864,E_g=-0.07249823688417159,L_g=-0.009881458374101447,A_g=0.4618702134844287,K_g=0.2860198389025892,S_h=0.34313144290305236,B_h=-0.27440106180841206,E_h=0.025634614194534687,L_h=0.025165464835526903,A_h=0.38407938539395053,K_h=-0.5278956553060398,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.131, MAE_h(kcal/mol): 0.106)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.131, MAE_h(kcal/mol): 0.106)"""), +) + +entry( + index = 431, + label = "CC(C)(C)O[O] + CO <=> CC(C)(C)OO + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.025825206121631604,B_g=-1.4079832005109696,E_g=-0.5241717822689155,L_g=0.2944571969059948,A_g=-0.590233876384199,K_g=-1.077658069017083,S_h=0.7601099270974238,B_h=-2.474843503812139,E_h=-0.167134459146523,L_h=0.258281383051254,A_h=-1.1458313352479015,K_h=-2.451144130723512,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.265, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.609, MAE_h(kcal/mol): 0.498)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.265, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.609, MAE_h(kcal/mol): 0.498)"""), +) + +entry( + index = 432, + label = "CC(C)(C)O[O] + C <=> CC(C)(C)OO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04874755058440254,B_g=-0.053717601606391246,E_g=-0.1165029806673548,L_g=0.0572728740926221,A_g=0.21305978311814433,K_g=0.31941007843822133,S_h=0.08907973454160295,B_h=-0.07188980880920838,E_h=0.0356040380734501,L_h=0.13031356492314647,A_h=0.07540842900176675,K_h=-0.7026757829126428,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.067, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.067, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23, MAE_h(kcal/mol): 0.154)"""), +) + +entry( + index = 433, + label = "CC(C)(C)O[O] + OO <=> CC(C)(C)OO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8217370936783368,B_g=-1.302153367761042,E_g=-0.4074122355458533,L_g=0.40103473644684123,A_g=0.09539858997073905,K_g=-1.0307724549512425,S_h=-0.1861643300212762,B_h=-3.844950224041965,E_h=-0.44710666959315243,L_h=0.5290538677860902,A_h=1.1186280028841846,K_h=-2.9529726747696814,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.506, MAE_h(kcal/mol): 0.4)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.506, MAE_h(kcal/mol): 0.4)"""), +) + +entry( + index = 434, + label = "CC(C)(C)O[O] + [O]O <=> CC(C)(C)OO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0768004053451468,B_g=-5.057290811387954,E_g=0.007990200020601319,L_g=0.7257007537976966,A_g=0.8039607312471826,K_g=-2.5171769030038567,S_h=-0.6080395606502913,B_h=-8.252674426048705,E_h=0.032056096045953726,L_h=0.8555085170681628,A_h=2.172462081014153,K_h=-4.678958505641849,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.595, MAE_g(kcal/mol): 0.478, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.219, MAE_h(kcal/mol): 0.992)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.595, MAE_g(kcal/mol): 0.478, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.219, MAE_h(kcal/mol): 0.992)"""), +) + +entry( + index = 435, + label = "CC(C)(CO)O[O] + OO <=> CC(C)(CO)OO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3034663306906912,B_g=-4.399653366940059,E_g=0.24768887017990637,L_g=0.4436027103180631,A_g=0.3835442619063323,K_g=-1.067827923854123,S_h=0.7494367791799966,B_h=-9.660027207108506,E_h=0.1588510407765418,L_h=0.7559388960774951,A_h=1.9898750148553115,K_h=-3.956871668000259,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.48200000000000004, MAE_g(kcal/mol): 0.366, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2770000000000001, MAE_h(kcal/mol): 0.996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.48200000000000004, MAE_g(kcal/mol): 0.366, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2770000000000001, MAE_h(kcal/mol): 0.996)"""), +) + +entry( + index = 436, + label = "CC(C)(CO)O[O] + [O]O <=> CC(C)(CO)OO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7287722160074508,B_g=-7.947712681776175,E_g=0.21640980275980926,L_g=0.8359361922470568,A_g=1.8212378116682169,K_g=-3.135911602947779,S_h=0.3923628037639317,B_h=-13.97550491640034,E_h=-0.11405460745003294,L_h=1.1643407435525055,A_h=4.230437057512939,K_h=-6.118711914308126,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.9309999999999999, MAE_g(kcal/mol): 0.7340000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.963, MAE_h(kcal/mol): 1.5530000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.9309999999999999, MAE_g(kcal/mol): 0.7340000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.963, MAE_h(kcal/mol): 1.5530000000000002)"""), +) + +entry( + index = 437, + label = "CC(C)(O)CO[O] + OO <=> CC(C)(O)COO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03361015329766701,B_g=-2.4873639273306596,E_g=0.025751901534286633,L_g=0.28490560917494573,A_g=-0.8109100061274853,K_g=-0.5863414027961813,S_h=0.6192918148077438,B_h=-4.9030066464030035,E_h=0.37517287803153715,L_h=0.34371054914307764,A_h=-0.6448531244149334,K_h=-2.5240602037555493,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.285, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.778, MAE_h(kcal/mol): 0.606)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.285, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.778, MAE_h(kcal/mol): 0.606)"""), +) + +entry( + index = 438, + label = "CC(C)(O)CO[O] + [O]O <=> CC(C)(O)COO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1121112250692171,B_g=-5.111352944554867,E_g=0.07642736276586178,L_g=0.7199390132323823,A_g=0.6831547713026782,K_g=-2.524734605959123,S_h=-0.6446771934053054,B_h=-8.411554788660183,E_h=0.08935096151477934,L_h=0.8738346639044045,A_h=1.9785934388629214,K_h=-4.62927265633943,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.48200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.224, MAE_h(kcal/mol): 1.001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.48200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.224, MAE_h(kcal/mol): 1.001)"""), +) + +entry( + index = 439, + label = "CC(C)=O + CO[O] <=> COO + [CH2]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7007258808892667,B_g=-0.2469338329302532,E_g=-0.7141846031258025,L_g=0.35044724072008,A_g=-0.053658957936515275,K_g=-1.165337685940397,S_h=-0.6949128271128108,B_h=-0.0911249325285275,E_h=-0.532858375869294,L_h=0.3484826777792349,A_h=-0.028097648329325556,K_h=-2.3118360929331376,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.183, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.213)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.183, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.213)"""), +) + +entry( + index = 440, + label = "CC(C)=O + C[O] <=> CO + [CH2]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5708228216552519,B_g=-0.17565978265474255,E_g=-0.5715851893636396,L_g=0.3151070991610718,A_g=0.0598898478608374,K_g=-0.7324007930810266,S_h=-0.5502535544462545,B_h=-0.04308110598263665,E_h=-0.3728051398602947,L_h=0.32731964341274317,A_h=-0.02427847932865281,K_h=-1.8473928884329005,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.177, MAE_g(kcal/mol): 0.128, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.203)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.177, MAE_g(kcal/mol): 0.128, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.203)"""), +) + +entry( + index = 441, + label = "CC(C)=O + [CH3] <=> C + [CH2]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.025077499330712946,B_g=-0.15251019397120225,E_g=-0.00501403377439569,L_g=0.034673069814169025,A_g=0.703210906400261,K_g=0.6148202349797007,S_h=0.1228438274726944,B_h=-0.2684120770223283,E_h=0.10534602247345096,L_h=0.07051168256712301,A_h=1.117645721413762,K_h=-0.4030359516813588,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.087, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.114, MAE_h(kcal/mol): 0.091)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.087, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.114, MAE_h(kcal/mol): 0.091)"""), +) + +entry( + index = 442, + label = "CC(C)=O + [H] <=> [H][H] + [CH2]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09812552061997176,B_g=0.00021991376203489864,E_g=-0.1923512371931914,L_g=0.12578334142522754,A_g=0.1449451605572017,K_g=0.9586554019212649,S_h=-0.0060036457035527345,B_h=0.11382736322926355,E_h=0.006025637079756224,L_h=0.15725300077242152,A_h=0.08599361141437988,K_h=-0.21947393451082886,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21899999999999997, MAE_h(kcal/mol): 0.136)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21899999999999997, MAE_h(kcal/mol): 0.136)"""), +) + +entry( + index = 443, + label = "CC(C)=O + [OH] <=> O + [CH2]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05027961645991233,B_g=-2.3996843104073453,E_g=0.4205484175980712,L_g=0.23238287234227742,A_g=0.6955285856465085,K_g=0.08603759416678686,S_h=0.4151312085932783,B_h=-4.862967680795183,E_h=0.5645772708134609,L_h=0.4556393235601065,A_h=1.524288258792493,K_h=-1.6636182879590704,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.293, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7879999999999999, MAE_h(kcal/mol): 0.575)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.293, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7879999999999999, MAE_h(kcal/mol): 0.575)"""), +) + +entry( + index = 444, + label = "CC(C)=O + [O]O <=> OO + [CH2]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07505656698251091,B_g=-3.1842926305954564,E_g=-0.32393297147740574,L_g=0.3895698989860884,A_g=0.35015402237070015,K_g=-1.6223917880362615,S_h=0.4129907146428052,B_h=-3.745857082869039,E_h=-0.04983245847710804,L_h=0.33627746398629804,A_h=0.3757959670239694,K_h=-2.911966088608907,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.511, MAE_g(kcal/mol): 0.429, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.789, MAE_h(kcal/mol): 0.609)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.511, MAE_g(kcal/mol): 0.429, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.789, MAE_h(kcal/mol): 0.609)"""), +) + +entry( + index = 445, + label = "CC(C)=O + [O][O] <=> [O]O + [CH2]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3953463004688718,B_g=0.4204971043869297,E_g=-0.2795543742987632,L_g=0.008290748828715678,A_g=0.06370168640277565,K_g=0.6905731955419888,S_h=0.42040913888211584,B_h=0.8378347810592913,E_h=0.013722618750977677,L_h=0.10799231807660424,A_h=-0.4745885593887803,K_h=-0.359199808449069,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.445, MAE_h(kcal/mol): 0.266)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.445, MAE_h(kcal/mol): 0.266)"""), +) + +entry( + index = 446, + label = "CC(C)=O + [O] <=> [OH] + [CH2]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07345852697839066,B_g=0.44446037398999916,E_g=-0.41127538729893304,L_g=0.13565013888185998,A_g=-0.3969590013904611,K_g=0.7475748426614346,S_h=0.031975460999874264,B_h=1.0278109496225059,E_h=0.010247981310826278,L_h=0.16434888482741428,A_h=-1.1904811593997204,K_h=-0.21596264477700497,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10099999999999999, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.4, MAE_h(kcal/mol): 0.248)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10099999999999999, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.4, MAE_h(kcal/mol): 0.248)"""), +) + +entry( + index = 447, + label = "CC(C)C(O)O[O] + OO <=> CC(C)C(O)OO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7586951485616658,B_g=-3.7350593171531257,E_g=-0.05798392858986828,L_g=0.5551869531745707,A_g=0.16108683069056326,K_g=-1.6049452962481596,S_h=-0.2912244646040818,B_h=-7.806799273522947,E_h=-0.1391247763220114,L_h=0.8552226291775175,A_h=1.7119699937718103,K_h=-4.185406049506925,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.375, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.016, MAE_h(kcal/mol): 0.777)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.375, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.016, MAE_h(kcal/mol): 0.777)"""), +) + +entry( + index = 448, + label = "CC(C)C(O)O[O] + [O]O <=> CC(C)C(O)OO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1255113036358768,B_g=-5.298550869257707,E_g=0.06021971850388975,L_g=0.7455369751332445,A_g=0.8611896225873977,K_g=-2.552025903827654,S_h=-0.5821850326937218,B_h=-9.341254878580187,E_h=-0.05868765262837996,L_h=0.9308729633175226,A_h=2.512873923726708,K_h=-4.700158192302013,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.612, MAE_g(kcal/mol): 0.46799999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3359999999999999, MAE_h(kcal/mol): 1.054)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.612, MAE_g(kcal/mol): 0.46799999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3359999999999999, MAE_h(kcal/mol): 1.054)"""), +) + +entry( + index = 449, + label = "CC(C)C + CC(C)(C)O[O] <=> CC(C)(C)OO + C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.14377228715968224,B_g=0.08858126334765719,E_g=0.41916296089725136,L_g=-0.19587718784448424,A_g=0.03978239955211317,K_g=0.3845118824592858,S_h=0.4733350509451814,B_h=-0.212685929722685,E_h=0.48936676419752556,L_h=-0.19514414197103458,A_h=-0.020224735648476176,K_h=-0.29443520552979136,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.221, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.337, MAE_h(kcal/mol): 0.25)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.221, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.337, MAE_h(kcal/mol): 0.25)"""), +) + +entry( + index = 450, + label = "CC(C)C + CC(C)(C)O[O] <=> CC(C)(C)OO + [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.005417209004793005,B_g=-0.09919576759520829,E_g=-0.15855049196842744,L_g=0.022841709416691478,A_g=0.4026327764509615,K_g=-0.17240505897662606,S_h=0.2449766004481426,B_h=-0.23257346426937434,E_h=-0.019865543170485844,L_h=0.033075029810048756,A_h=0.3217851470681982,K_h=-0.878760732173986,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14300000000000002, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.1, MAE_h(kcal/mol): 0.078)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14300000000000002, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.1, MAE_h(kcal/mol): 0.078)"""), +) + +entry( + index = 451, + label = "CC(C)C + CC(C)O[O] <=> CC(C)OO + C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04868890691452657,B_g=0.24785747073079978,E_g=1.0318207105502755,L_g=-0.3234491612009289,A_g=-0.916959752639448,K_g=0.9463842139997173,S_h=0.38651309769380343,B_h=-0.07259353284772005,E_h=1.090178492535603,L_h=-0.33801478270637375,A_h=-0.9045712773781486,K_h=0.22656981856582162,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.617, MAE_g(kcal/mol): 0.47200000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.642, MAE_h(kcal/mol): 0.503)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.617, MAE_g(kcal/mol): 0.47200000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.642, MAE_h(kcal/mol): 0.503)"""), +) + +entry( + index = 452, + label = "CC(C)C + CC(C)O[O] <=> CC(C)OO + [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.00038851431292832097,B_g=-0.22599804278453087,E_g=0.10225256888749339,L_g=0.018450764634727997,A_g=0.47872293811503647,K_g=-0.05055084343308871,S_h=0.24669925825074931,B_h=-0.40669385058987256,E_h=0.21779525946062914,L_h=0.026426303737860323,A_h=0.4099119219743166,K_h=-0.8276820957120136,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.225, MAE_h(kcal/mol): 0.155)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.225, MAE_h(kcal/mol): 0.155)"""), +) + +entry( + index = 453, + label = "CC(C)C + CCO[O] <=> CCOO + [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13681568182064496,B_g=0.05516903243582158,E_g=0.16314668959495682,L_g=-0.041424422308640414,A_g=0.24710243348114663,K_g=0.24136268429203578,S_h=0.11704543461370757,B_h=-0.16211309491339282,E_h=0.26425570691986877,L_h=-0.027973030530839108,A_h=0.19467499261202678,K_h=-0.5752430882721534,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.231, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21899999999999997, MAE_h(kcal/mol): 0.16699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.231, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21899999999999997, MAE_h(kcal/mol): 0.16699999999999998)"""), +) + +entry( + index = 454, + label = "CC(C)C + CO[O] <=> COO + C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5830646877418613,B_g=1.456093001185471,E_g=2.3248916399392763,L_g=-0.5844721358188847,A_g=-2.424835114325403,K_g=1.8432878315415826,S_h=-0.1967934951862963,B_h=0.9770988360972582,E_h=2.371154165012684,L_h=-0.6126650801117587,A_h=-2.3372507933656372,K_h=1.0746525809359393,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.055, MAE_g(kcal/mol): 0.7140000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.088, MAE_h(kcal/mol): 0.743)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.055, MAE_g(kcal/mol): 0.7140000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.088, MAE_h(kcal/mol): 0.743)"""), +) + +entry( + index = 455, + label = "CC(C)C + CO[O] <=> COO + [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05472187445301728,B_g=-0.09437965620664401,E_g=0.19337017095728642,L_g=-0.040632732765314775,A_g=0.13140580327458645,K_g=0.3621979660714781,S_h=0.2230951811256702,B_h=-0.3977653518512557,E_h=0.295124268650834,L_h=-0.05520568472949406,A_h=0.1770672307317659,K_h=-0.43407311396321746,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.215, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22699999999999998, MAE_h(kcal/mol): 0.17300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.215, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22699999999999998, MAE_h(kcal/mol): 0.17300000000000001)"""), +) + +entry( + index = 456, + label = "CC(C)C + C[CH2] <=> CC + C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.010680478376161578,B_g=-0.14207162073327903,E_g=-0.2501958870671042,L_g=0.08386044792264136,A_g=0.3979339524021492,K_g=-0.026888122638133612,S_h=0.0880827921537114,B_h=-0.06370901686151015,E_h=-0.04799251333474939,L_h=0.10269972687029767,A_h=0.4266107069714999,K_h=-1.1224984850959987,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.132, MAE_h(kcal/mol): 0.083)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.132, MAE_h(kcal/mol): 0.083)"""), +) + +entry( + index = 457, + label = "CC(C)C + C[CH2] <=> CC + [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.00056444532255624,B_g=-0.12364284747475454,E_g=-0.22457593379003848,L_g=0.09249572831187837,A_g=0.3881477899915961,K_g=0.19367071976540076,S_h=0.06128996547912626,B_h=-0.022387220975152684,E_h=-0.012798980950431102,L_h=0.1454436317511475,A_h=0.400309021032126,K_h=-0.857077235237345,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.183, MAE_h(kcal/mol): 0.11199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.183, MAE_h(kcal/mol): 0.11199999999999999)"""), +) + +entry( + index = 458, + label = "CC(C)C + C[O] <=> CO + C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1217076063688474,B_g=-0.3079379105187341,E_g=0.05038957334092978,L_g=-0.039437867991591824,A_g=0.9257416422033751,K_g=0.5205651965715431,S_h=0.38439459511953394,B_h=-0.711758221284684,E_h=0.14251877871608334,L_h=-0.05607067886016467,A_h=1.5837089572943228,K_h=-0.28978769469212046,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.226, MAE_h(kcal/mol): 0.171)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.226, MAE_h(kcal/mol): 0.171)"""), +) + +entry( + index = 459, + label = "CC(C)C + C[O] <=> CO + [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1811942789992875,B_g=-0.19572324821105982,E_g=-0.05291125114559662,L_g=0.07493927964275897,A_g=0.8230419153330772,K_g=0.2738879296969973,S_h=-0.06884033797565778,B_h=-0.39780200414492817,E_h=0.006780674329409375,L_h=0.11164288652638354,A_h=1.4909053497155955,K_h=-0.6686038107147024,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.124, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.136)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.124, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.136)"""), +) + +entry( + index = 460, + label = "CC(C)C + [CH2]C(C)C <=> CC(C)C + C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10604974651196263,B_g=-0.14360368660878883,E_g=-0.26986350785175867,L_g=0.06716166292545805,A_g=0.5389426566189262,K_g=-0.13097330620925116,S_h=0.14876432955787447,B_h=-0.02046664078671457,E_h=-0.03090521402463776,L_h=0.13175766529384228,A_h=0.4618628830256942,K_h=-1.2387522301663807,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19, MAE_h(kcal/mol): 0.12)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19, MAE_h(kcal/mol): 0.12)"""), +) + +entry( + index = 461, + label = "CC(C)C + [CH3] <=> C + C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.009075107913306818,B_g=-0.1304161913454294,E_g=-0.19317224857145496,L_g=0.07455809578856515,A_g=0.3090154879527051,K_g=0.28453175577948636,S_h=0.13234410199260202,B_h=-0.14164645412667823,E_h=-0.011977969572167482,L_h=0.08361854278440298,A_h=0.33193050195674156,K_h=-0.7832448548634949,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.114, MAE_h(kcal/mol): 0.073)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.114, MAE_h(kcal/mol): 0.073)"""), +) + +entry( + index = 462, + label = "CC(C)C + [CH3] <=> C + [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.011926656361026003,B_g=-0.12047608930145198,E_g=-0.17849667018499274,L_g=0.09045786078368831,A_g=0.32937217185840223,K_g=0.5068718996555035,S_h=0.1035060773310923,B_h=-0.10871803349131941,E_h=0.002404390464914892,L_h=0.12732273775947184,A_h=0.3362994553625015,K_h=-0.5014913429443829,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.147, MAE_h(kcal/mol): 0.096)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.147, MAE_h(kcal/mol): 0.096)"""), +) + +entry( + index = 463, + label = "CC(C)C + [H] <=> [H][H] + C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2534432802864862,B_g=0.0926643288627718,E_g=-0.04327169790973356,L_g=-0.004720815425015825,A_g=0.037443983215808746,K_g=1.3514360418330629,S_h=0.4151458695107472,B_h=0.1275866342739137,E_h=0.21609459303422593,L_h=0.004354292488290994,A_h=-0.13459455282409247,K_h=0.24461740797015227,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.252, MAE_h(kcal/mol): 0.159)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.252, MAE_h(kcal/mol): 0.159)"""), +) + +entry( + index = 464, + label = "CC(C)C + [H] <=> [H][H] + [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09478283143704132,B_g=0.08669733545289154,E_g=-0.06340846805339578,L_g=0.052354136281774884,A_g=0.029783653838259774,K_g=1.3841518791651213,S_h=0.19452838343733686,B_h=0.20465174694967672,E_h=0.17286687787689933,L_h=0.11513218488400392,A_h=-0.10744986413025148,K_h=0.20568534163124072,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.035, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.32299999999999995, MAE_h(kcal/mol): 0.20199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.035, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.32299999999999995, MAE_h(kcal/mol): 0.20199999999999999)"""), +) + +entry( + index = 465, + label = "CC(C)C + [OH] <=> O + C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8428268234574837,B_g=-2.192987365470744,E_g=0.42381047173492226,L_g=-0.09585307841227782,A_g=1.5884444336368073,K_g=0.8564468157861783,S_h=1.6610746187782,B_h=-4.083087506490822,E_h=0.5987958521860911,L_h=-0.107413211836579,A_h=2.221011709212725,K_h=-0.21086064549779535,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.429, MAE_g(kcal/mol): 0.319, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6709999999999999, MAE_h(kcal/mol): 0.52)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.429, MAE_g(kcal/mol): 0.319, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6709999999999999, MAE_h(kcal/mol): 0.52)"""), +) + +entry( + index = 466, + label = "CC(C)C + [OH] <=> O + [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.29949322205659396,B_g=-1.354390216703065,E_g=0.5012201159712065,L_g=-0.04025887936985545,A_g=1.1627060512547125,K_g=0.910274374273587,S_h=0.5893542213360594,B_h=-2.396876744712033,E_h=0.7013782917166368,L_h=0.011186280028841845,A_h=1.9128099021795486,K_h=-0.13415472530002268,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.337, MAE_g(kcal/mol): 0.263, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5, MAE_h(kcal/mol): 0.40399999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.337, MAE_g(kcal/mol): 0.263, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5, MAE_h(kcal/mol): 0.40399999999999997)"""), +) + +entry( + index = 467, + label = "CC(C)C + [O]OC=O <=> O=COO + C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4266473592651724,B_g=0.379805727951739,E_g=1.336679828400521,L_g=-0.4903856979616205,A_g=-1.2305567773012136,K_g=2.1343803478884436,S_h=0.880945208876866,B_h=-0.232155628121508,E_h=1.440992256192408,L_h=-0.47513834379386755,A_h=-1.4522591712673292,K_h=1.4301065249716804,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.75, MAE_g(kcal/mol): 0.557, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7829999999999999, MAE_h(kcal/mol): 0.591)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.75, MAE_g(kcal/mol): 0.557, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7829999999999999, MAE_h(kcal/mol): 0.591)"""), +) + +entry( + index = 468, + label = "CC(C)C + [O]OC=O <=> O=COO + [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3287417524072355,B_g=0.4000891072700911,E_g=0.37700549271516126,L_g=-0.34653277575585884,A_g=-0.6007530846682017,K_g=1.8297338133414984,S_h=0.7380379158478544,B_h=-0.11241991515224019,E_h=0.5082426954388543,L_h=-0.3022861268344372,A_h=-0.876678881893389,K_h=1.0952438395211403,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.623, MAE_g(kcal/mol): 0.42200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.612, MAE_h(kcal/mol): 0.429)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.623, MAE_g(kcal/mol): 0.42200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.612, MAE_h(kcal/mol): 0.429)"""), +) + +entry( + index = 469, + label = "CC(C)C + [O]O <=> OO + C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20866150787744636,B_g=-1.276526084025242,E_g=0.906096012794924,L_g=-0.15668122499113082,A_g=-0.2072027465892815,K_g=0.518849869227671,S_h=0.6249729203269786,B_h=-2.154846988675158,E_h=0.9737561469143279,L_h=-0.18433904579638655,A_h=-0.14852975487837056,K_h=-0.41587158492546233,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.616, MAE_g(kcal/mol): 0.45299999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.736, MAE_h(kcal/mol): 0.561)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.616, MAE_g(kcal/mol): 0.45299999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.736, MAE_h(kcal/mol): 0.561)"""), +) + +entry( + index = 470, + label = "CC(C)C + [O]O <=> OO + [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.039613799001219745,B_g=-1.5595184434704839,E_g=0.25210913679680785,L_g=0.07213904440618125,A_g=0.43984951544600087,K_g=0.03616115293727184,S_h=0.24345919549010178,B_h=-2.1627345622734766,E_h=0.3879571980644992,L_h=0.09004735509455651,A_h=0.46969181295413653,K_h=-0.9388411719619204,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.345, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.457, MAE_h(kcal/mol): 0.354)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.345, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.457, MAE_h(kcal/mol): 0.354)"""), +) + +entry( + index = 471, + label = "CC(C)C + [O][O] <=> [O]O + C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7410947171401395,B_g=0.18504276983489826,E_g=-0.006575421484843471,L_g=-0.13835507815488926,A_g=0.23434010482438802,K_g=1.2643941748196499,S_h=0.8655072627820163,B_h=0.2741005130002977,E_h=0.28140164989985633,L_h=-0.0151960409566115,A_h=-0.26948965445629935,K_h=0.19053328342703618,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16399999999999998, MAE_g(kcal/mol): 0.125, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45799999999999996, MAE_h(kcal/mol): 0.29)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16399999999999998, MAE_g(kcal/mol): 0.125, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45799999999999996, MAE_h(kcal/mol): 0.29)"""), +) + +entry( + index = 472, + label = "CC(C)C + [O][O] <=> [O]O + [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6040664520161941,B_g=0.20327362070759133,E_g=-0.047098197369140796,L_g=-0.08364786461934094,A_g=0.18710995919802625,K_g=1.268895076482631,S_h=0.6915847988473492,B_h=0.37224802499647297,E_h=0.26140415847214954,L_h=0.05747812693718802,A_h=-0.2863790313805795,K_h=0.2533553147816722,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.312)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.312)"""), +) + +entry( + index = 473, + label = "CC(C)C + [O] <=> [OH] + C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9301179260678694,B_g=0.06726428934774101,E_g=0.13529094640386966,L_g=-0.2350145070279617,A_g=0.6096815834068186,K_g=2.0292395782595585,S_h=1.316425770917107,B_h=-0.21011293870687667,E_h=0.27119032088270256,L_h=-0.22690701966760843,A_h=0.42196319613382904,K_h=1.3211978995532643,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.265, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.307, MAE_h(kcal/mol): 0.255)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.265, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.307, MAE_h(kcal/mol): 0.255)"""), +) + +entry( + index = 474, + label = "CC(C)C + [O] <=> [OH] + [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6891510865474965,B_g=0.14223289082543797,E_g=0.07889772735938713,L_g=-0.14029764971953085,A_g=0.4721548470889274,K_g=1.867558980411501,S_h=0.9479162798752272,B_h=0.051694394995670176,E_h=0.26340537370666717,L_h=-0.08847130646663974,A_h=0.21478977137948552,K_h=1.0963800606249872,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20199999999999999, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.256, MAE_h(kcal/mol): 0.203)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20199999999999999, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.256, MAE_h(kcal/mol): 0.203)"""), +) + +entry( + index = 475, + label = "CC(C)C=O + CO[O] <=> COO + [CH2]C(C)C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9877646535559509,B_g=0.7646694724302806,E_g=2.04851135427255,L_g=-0.4995341104622723,A_g=-2.356317316534063,K_g=1.490568148613809,S_h=-0.81390083329116,B_h=0.7347245484998619,E_h=2.2558167272841145,L_h=-0.5053618251561971,A_h=-2.482342563097529,K_h=0.5839516732487354,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.187, MAE_g(kcal/mol): 0.797, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.177, MAE_h(kcal/mol): 0.812)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.187, MAE_g(kcal/mol): 0.797, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.177, MAE_h(kcal/mol): 0.812)"""), +) + +entry( + index = 476, + label = "CC(C)C=O + [CH3] <=> C + CC(C)[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3541491223810008,B_g=-0.05560885995989137,E_g=-0.2746942801577919,L_g=0.19757052381215295,A_g=-0.17821078229434736,K_g=0.08327401122388163,S_h=-0.38342697456658037,B_h=0.20603720365049655,E_h=0.029849627966870244,L_h=0.19885335409068983,A_h=-0.22845374646058722,K_h=-1.0198354105193734,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.096, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.271, MAE_h(kcal/mol): 0.187)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.096, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.271, MAE_h(kcal/mol): 0.187)"""), +) + +entry( + index = 477, + label = "CC(C)C=O + [H] <=> [H][H] + CC(C)[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23242685509468436,B_g=0.19599447518423618,E_g=-0.29937593471684204,L_g=0.2059712295218861,A_g=-0.45359412557318196,K_g=0.8570332524849381,S_h=-0.3318352059931931,B_h=0.6817546536843893,E_h=0.12170027591011293,L_h=0.23144457362426185,A_h=-0.6682006354843051,K_h=-0.4064226236166962,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.467, MAE_h(kcal/mol): 0.29)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.467, MAE_h(kcal/mol): 0.29)"""), +) + +entry( + index = 478, + label = "CC(C)C=O + [OH] <=> O + CC(C)[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.37517287803153715,B_g=-1.569509858725603,E_g=0.25222642413655977,L_g=0.2558550012101356,A_g=1.7755543928348336,K_g=-0.1288621340937161,S_h=-0.6074531239515316,B_h=-2.1686868947658873,E_h=0.7796089473311848,L_h=0.3246220345984484,A_h=2.920403446612313,K_h=-1.3416058966701028,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.294, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.501, MAE_h(kcal/mol): 0.371)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.294, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.501, MAE_h(kcal/mol): 0.371)"""), +) + +entry( + index = 479, + label = "CC(C)C=O + [OH] <=> O + C[C](C)C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.46971380433034005,B_g=-1.786704020570003,E_g=-0.09547189455808403,L_g=0.11754390580765332,A_g=0.9922142420077903,K_g=-0.12268988783926996,S_h=1.0431169474601347,B_h=-2.6650029338437156,E_h=0.20160227611612608,L_h=0.0540401417907091,A_h=1.177337646888768,K_h=-1.1870871570056485,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49700000000000005, MAE_h(kcal/mol): 0.358)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49700000000000005, MAE_h(kcal/mol): 0.358)"""), +) + +entry( + index = 480, + label = "CC(C)C=O + [OH] <=> O + [CH2]C(C)C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04700290140559235,B_g=-0.8741278822537842,E_g=0.15768549783775684,L_g=0.11309431735581389,A_g=1.0167346264746815,K_g=0.4394610011330725,S_h=-0.08042246277616243,B_h=-1.339941882537372,E_h=0.5425052595638915,L_h=0.19056993572070868,A_h=1.5554940216252453,K_h=-0.6201714698558833,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.242, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.369, MAE_h(kcal/mol): 0.285)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.242, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.369, MAE_h(kcal/mol): 0.285)"""), +) + +entry( + index = 481, + label = "CC(C)C=O + [O]O <=> OO + CC(C)[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5552969100555881,B_g=-1.500112405886123,E_g=-0.20679224090014972,L_g=0.35651686055224324,A_g=0.27325751024583056,K_g=-0.8183504217429994,S_h=-0.5980628063126414,B_h=-1.6495657985650405,E_h=0.07884641414824566,L_h=0.3455431638267018,A_h=0.43045186734837615,K_h=-1.9148404392490042,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.267, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.419, MAE_h(kcal/mol): 0.337)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.267, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.419, MAE_h(kcal/mol): 0.337)"""), +) + +entry( + index = 482, + label = "CC(C)C=O + [O][O] <=> [O]O + CC(C)[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11859949186542086,B_g=0.3037375576638675,E_g=-0.43920443507736506,L_g=0.19923453794488372,A_g=-0.3509457119140258,K_g=0.20990035540357627,S_h=-0.30910345345751905,B_h=0.9827139674878826,E_h=0.010203998558419297,L_h=0.31242415126424605,A_h=-0.7467391703657019,K_h=-1.0613258069566245,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.657, MAE_h(kcal/mol): 0.40299999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.657, MAE_h(kcal/mol): 0.40299999999999997)"""), +) + +entry( + index = 483, + label = "CC(C)C=O + [O] <=> [OH] + CC(C)[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1590123108687007,B_g=0.2931963580036614,E_g=-0.23272740390279878,L_g=0.08331066351755412,A_g=0.1004712674150107,K_g=1.2959004864605164,S_h=0.17031587823729452,B_h=0.703152262730385,E_h=0.09311148684557609,L_h=0.10760380376367591,A_h=0.05538161573912198,K_h=0.456680248700405,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.154)"""), +) + +entry( + index = 484, + label = "CC(C)CO + CO[O] <=> COO + CC(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8684027939821424,B_g=-1.4035262816003957,E_g=-0.26268698875068647,L_g=0.43103097358840137,A_g=-0.19194073150405958,K_g=-1.2033094621850895,S_h=-0.7566132982810688,B_h=-3.182899843435902,E_h=-0.10238451714471433,L_h=0.5965234099783971,A_h=0.10001677897347191,K_h=-2.906072399786372,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.192, MAE_g(kcal/mol): 0.146, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49, MAE_h(kcal/mol): 0.35200000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.192, MAE_g(kcal/mol): 0.146, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49, MAE_h(kcal/mol): 0.35200000000000004)"""), +) + +entry( + index = 485, + label = "CC(C)CO + C[CH2] <=> CC + CC(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4001330900224981,B_g=-1.3627689310365947,E_g=0.20878612567593277,L_g=0.16586628978545503,A_g=0.12037346287916903,K_g=0.010812426633382517,S_h=-0.28736864330973655,B_h=-3.2167152495781357,E_h=0.3595516704683248,L_h=0.3705840108637422,A_h=0.6785292518412108,K_h=-1.6137271858120865,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.228, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.565, MAE_h(kcal/mol): 0.406)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.228, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.565, MAE_h(kcal/mol): 0.406)"""), +) + +entry( + index = 486, + label = "CC(C)CO + C[CH2] <=> CC + CC(C)[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.36234457524616803,B_g=1.1561452906873382,E_g=-0.21675433432033062,L_g=0.05270599830103072,A_g=-0.51077903416099,K_g=0.36258648038440644,S_h=-0.5725014967054517,B_h=1.969393713151128,E_h=0.030003567600294673,L_h=0.06417816622051793,A_h=-0.9087716302330153,K_h=-0.47631121719138697,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.188, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.371, MAE_h(kcal/mol): 0.27899999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.188, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.371, MAE_h(kcal/mol): 0.27899999999999997)"""), +) + +entry( + index = 487, + label = "CC(C)CO + C[CH2] <=> CC + C[C](C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.31292262245819186,B_g=-0.8663575959952179,E_g=0.21886550643586564,L_g=0.0963442191474891,A_g=0.20133104914294972,K_g=0.014448334165692842,S_h=-0.06816593577208409,B_h=-2.26345506528546,E_h=0.28492760055114924,L_h=0.2617853423263434,A_h=0.8116943652120764,K_h=-1.5659619166981067,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.424, MAE_h(kcal/mol): 0.311)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.424, MAE_h(kcal/mol): 0.311)"""), +) + +entry( + index = 488, + label = "CC(C)CO + C[CH2] <=> CC + [CH2]C(C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4248294054990172,B_g=-1.42989394166838,E_g=-0.05456793481959285,L_g=0.24515253145777055,A_g=0.6842250182779147,K_g=-0.22460525562497652,S_h=-0.20104516125230437,B_h=-3.3834685248704646,E_h=-0.08207914645015868,L_h=0.4775793865524549,A_h=1.6112201689248884,K_h=-1.8485071181605441,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.214, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.51, MAE_h(kcal/mol): 0.354)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.214, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.51, MAE_h(kcal/mol): 0.354)"""), +) + +entry( + index = 489, + label = "CC(C)CO + C[O] <=> CO + CC(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0430143210378517,B_g=-1.6160582716896563,E_g=-0.2739978865780147,L_g=0.4945493985228146,A_g=-0.4133645680382645,K_g=-1.2537503487371606,S_h=-0.944324355095324,B_h=-3.4222099992822796,E_h=-0.10826354504978063,L_h=0.6449557508372162,A_h=-0.15276676002690961,K_h=-3.0673351614865627,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22399999999999998, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.524, MAE_h(kcal/mol): 0.391)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22399999999999998, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.524, MAE_h(kcal/mol): 0.391)"""), +) + +entry( + index = 490, + label = "CC(C)CO + C[O] <=> CO + CC(C)[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06739623760496194,B_g=0.6194970676523095,E_g=0.08192520681673424,L_g=-0.061231321809250276,A_g=-0.4481256033572475,K_g=0.5652663339345035,S_h=0.34395978474005046,B_h=0.8985529707571268,E_h=0.5141437147201241,L_h=-0.14227687357784494,A_h=-0.2013017273080117,K_h=-0.30881756556687373,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.36, MAE_h(kcal/mol): 0.32299999999999995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.36, MAE_h(kcal/mol): 0.32299999999999995)"""), +) + +entry( + index = 491, + label = "CC(C)CO + C[O] <=> CO + C[C](C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6681200004382256,B_g=-1.4533807314537073,E_g=0.17788091165129502,L_g=0.2624157617775101,A_g=0.3893939679764606,K_g=-0.547959120862357,S_h=-0.44668883344528615,B_h=-3.5346812276456605,E_h=0.1319189353860012,L_h=0.44869004867980367,A_h=1.6574167198696863,K_h=-2.19785479007045,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6, MAE_h(kcal/mol): 0.419)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6, MAE_h(kcal/mol): 0.419)"""), +) + +entry( + index = 492, + label = "CC(C)CO + C[O] <=> CO + [CH2]C(C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.58366578535809,B_g=-1.3570291818474838,E_g=0.5539774274833786,L_g=0.13973320439697462,A_g=0.163857744092203,K_g=0.05895887960155633,S_h=-0.377635912166328,B_h=-3.4797394394306083,E_h=0.5858136097672976,L_h=0.34615892236039947,A_h=1.6463257358043928,K_h=-1.6160875935245944,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.255, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.593, MAE_h(kcal/mol): 0.43700000000000006)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.255, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.593, MAE_h(kcal/mol): 0.43700000000000006)"""), +) + +entry( + index = 493, + label = "CC(C)CO + [CH2]O <=> CO + CC(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8380986775737334,B_g=-3.2263328114377945,E_g=1.7037452190717048,L_g=0.11759521901879481,A_g=-0.8747436407874819,K_g=0.0748293227617415,S_h=-0.4486020831749898,B_h=-7.45521581169902,E_h=1.8944104507559618,L_h=0.46925198543006674,A_h=0.5145908727029284,K_h=-2.210807710654305,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.867, MAE_g(kcal/mol): 0.643, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.44, MAE_h(kcal/mol): 1.068)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.867, MAE_g(kcal/mol): 0.643, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.44, MAE_h(kcal/mol): 1.068)"""), +) + +entry( + index = 494, + label = "CC(C)CO + [CH2]O <=> CO + CC(C)[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.152950021495272,B_g=-1.4818009199673507,E_g=0.2802727592547439,L_g=0.26623493077818283,A_g=-0.3709212119655291,K_g=-1.0821516402213294,S_h=0.5210270154718164,B_h=-2.8043476239277623,E_h=0.5151406571080156,L_h=0.19590650967942222,A_h=-0.3081651547395035,K_h=-2.347366826419243,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5329999999999999, MAE_g(kcal/mol): 0.41700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.853, MAE_h(kcal/mol): 0.6709999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5329999999999999, MAE_g(kcal/mol): 0.41700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.853, MAE_h(kcal/mol): 0.6709999999999999)"""), +) + +entry( + index = 495, + label = "CC(C)CO + [CH2]O <=> CO + C[C](C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.702118668048821,B_g=-2.489130567885673,E_g=0.5909669222576487,L_g=0.2910778554293919,A_g=0.2509362633992883,K_g=-0.9772087929782756,S_h=-0.19405190361959454,B_h=-5.144442635282385,E_h=0.5406946362564709,L_h=0.43740114222867893,A_h=1.2472628927571312,K_h=-2.9195091306467043,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.505, MAE_g(kcal/mol): 0.408, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.902, MAE_h(kcal/mol): 0.7490000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.505, MAE_g(kcal/mol): 0.408, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.902, MAE_h(kcal/mol): 0.7490000000000001)"""), +) + +entry( + index = 496, + label = "CC(C)CO + [CH2]O <=> CO + [CH2]C(C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5056330521293735,B_g=-2.783976279104596,E_g=-0.07827463836695493,L_g=0.4106083155540938,A_g=0.11295503863985845,K_g=-0.7547147094688342,S_h=0.14196899431099608,B_h=-5.376737542119847,E_h=0.08291481874589128,L_h=0.5300801320089197,A_h=0.9760725718744286,K_h=-2.6364507970728517,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.56, MAE_g(kcal/mol): 0.44, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.953, MAE_h(kcal/mol): 0.775)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.56, MAE_g(kcal/mol): 0.44, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.953, MAE_h(kcal/mol): 0.775)"""), +) + +entry( + index = 497, + label = "CC(C)CO + [CH3] <=> C + CC(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4987644122951502,B_g=-1.4453685400569025,E_g=0.03263520228597896,L_g=0.2558843230450736,A_g=0.1412726007312189,K_g=-0.05639321904448251,S_h=-0.23749953253895606,B_h=-3.4802085887896164,E_h=0.028295570715156964,L_h=0.4401500642541152,A_h=0.6537156490249397,K_h=-1.697946826212718,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.209, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.515, MAE_h(kcal/mol): 0.366)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.209, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.515, MAE_h(kcal/mol): 0.366)"""), +) + +entry( + index = 498, + label = "CC(C)CO + [CH3] <=> C + CC(C)[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1755718171499286,B_g=0.8086229030023223,E_g=-0.24705845072873966,L_g=0.0418935716676482,A_g=-0.34497138804541105,K_g=0.5808508892040434,S_h=-0.17019859089754258,B_h=1.3481959790724152,E_h=-0.04647510837670858,L_h=0.008320070663653667,A_h=-0.897299462313528,K_h=-0.21369753302804553,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.152, MAE_g(kcal/mol): 0.113, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.297, MAE_h(kcal/mol): 0.23199999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.152, MAE_g(kcal/mol): 0.113, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.297, MAE_h(kcal/mol): 0.23199999999999998)"""), +) + +entry( + index = 499, + label = "CC(C)CO + [CH3] <=> C + C[C](C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24338589090275684,B_g=-1.0535335293218546,E_g=-0.05651783684296896,L_g=0.17766832834799462,A_g=0.46216343183380854,K_g=0.027929047778432133,S_h=0.04876221150187154,B_h=-2.613880314629337,E_h=-0.041035907995712086,L_h=0.3358303060034938,A_h=1.074205422953135,K_h=-1.523415934203088,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.192, MAE_g(kcal/mol): 0.14, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41, MAE_h(kcal/mol): 0.29600000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.192, MAE_g(kcal/mol): 0.14, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41, MAE_h(kcal/mol): 0.29600000000000004)"""), +) + +entry( + index = 500, + label = "CC(C)CO + [CH3] <=> C + [CH2]C(C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4471799741804975,B_g=0.8057347022609308,E_g=-0.07808404643985802,L_g=0.07059231761320246,A_g=0.26722454270733986,K_g=0.6718878562277569,S_h=-0.7435724121923993,B_h=1.3149156964178006,E_h=0.08567107123006203,L_h=0.1454289708336785,A_h=0.49199839888320973,K_h=-0.22446597690902106,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.237)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.237)"""), +) + +entry( + index = 501, + label = "CC(C)CO + [CH]=O <=> C=O + CC(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.42329733962350746,B_g=-1.1234514447314832,E_g=-0.10535335293218547,L_g=0.29653904718659185,A_g=0.6275972245539283,K_g=0.0668024704474677,S_h=-0.32391831055993675,B_h=-2.8295424105982274,E_h=0.07536444624935976,L_h=0.5228156474030335,A_h=1.1361624601771003,K_h=-1.3566553284520242,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.207, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.513, MAE_h(kcal/mol): 0.35700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.207, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.513, MAE_h(kcal/mol): 0.35700000000000004)"""), +) + +entry( + index = 502, + label = "CC(C)CO + [CH]=O <=> C=O + CC(C)[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3783689580397777,B_g=-1.502172264790517,E_g=-0.2468018846730323,L_g=0.33028847920021426,A_g=0.12940458804006885,K_g=-0.3145719756734536,S_h=-0.11482430561715509,B_h=-3.2378489621096893,E_h=-0.13134715960471047,L_h=0.4961840908206074,A_h=0.13958659522228467,K_h=-1.7653210724414765,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.461, MAE_h(kcal/mol): 0.331)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.461, MAE_h(kcal/mol): 0.331)"""), +) + +entry( + index = 503, + label = "CC(C)CO + [CH]=O <=> C=O + C[C](C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3644630778204375,B_g=-1.6749291857863988,E_g=-0.036271109818289286,L_g=0.25982810984423277,A_g=1.12204399665446,K_g=-0.03452646063947909,S_h=-0.09996546576233042,B_h=-3.870768099704862,E_h=-0.1340667597952087,L_h=0.5056330521293735,A_h=2.2926229605900224,K_h=-1.6801191505704223,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.235, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.56, MAE_h(kcal/mol): 0.382)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.235, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.56, MAE_h(kcal/mol): 0.382)"""), +) + +entry( + index = 504, + label = "CC(C)CO + [CH]=O <=> C=O + [CH2]C(C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3634734658912805,B_g=-1.7079675633027749,E_g=-0.07957212956296082,L_g=0.28115241430288346,A_g=1.15714223307523,K_g=0.05537428528038748,S_h=-0.07922759800243949,B_h=-3.8918138467316017,E_h=-0.1751539810020623,L_h=0.5549303871188633,A_h=2.3333289979426817,K_h=-1.5184165613461613,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.237, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5479999999999999, MAE_h(kcal/mol): 0.376)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.237, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5479999999999999, MAE_h(kcal/mol): 0.376)"""), +) + +entry( + index = 505, + label = "CC(C)CO + [H] <=> [H][H] + CC(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6671597103440066,B_g=-1.3026958217073947,E_g=-0.07574563010355359,L_g=0.36921321508039134,A_g=-0.41361380363523736,K_g=0.1900934559029664,S_h=-0.5633897364984723,B_h=-3.015523479151141,E_h=0.12317369811574673,L_h=0.57711235524945,A_h=-0.3813817765796558,K_h=-1.807588497504584,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.17300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.546, MAE_h(kcal/mol): 0.415)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.17300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.546, MAE_h(kcal/mol): 0.415)"""), +) + +entry( + index = 506, + label = "CC(C)CO + [H] <=> [H][H] + CC(C)[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5039250552442357,B_g=0.3791166648306963,E_g=-0.3549114900893885,L_g=0.05133520251767984,A_g=-0.8163931892608888,K_g=1.323836864697683,S_h=0.6981895421671308,B_h=1.037186606343927,E_h=0.23019839563939745,L_h=-0.018656017479293904,A_h=-1.7928542754482457,K_h=0.3598522192764392,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.555, MAE_h(kcal/mol): 0.396)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.555, MAE_h(kcal/mol): 0.396)"""), +) + +entry( + index = 507, + label = "CC(C)CO + [H] <=> [H][H] + C[C](C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.13611195778213328,B_g=0.5128975367352596,E_g=-0.2784548054885887,L_g=0.04962720563254213,A_g=-0.2625550404934655,K_g=1.1415283559707519,S_h=0.20235731336577928,B_h=0.9849937401543111,E_h=-0.015115405910532034,L_h=0.04289784451427423,A_h=-0.8057347022609308,K_h=0.08176393672457534,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.324, MAE_h(kcal/mol): 0.21600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.324, MAE_h(kcal/mol): 0.21600000000000003)"""), +) + +entry( + index = 508, + label = "CC(C)CO + [H] <=> [H][H] + [CH2]C(C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.30794524097746856,B_g=1.120255364723243,E_g=-0.12646507408753574,L_g=0.06734492439382048,A_g=-0.12487436454214997,K_g=1.4723372977411155,S_h=-0.6197389727905479,B_h=1.8342860282156206,E_h=0.10515543054635404,L_h=0.16021450610115817,A_h=-0.27525139502161367,K_h=0.4350334040574365,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.145, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.478, MAE_h(kcal/mol): 0.34)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.145, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.478, MAE_h(kcal/mol): 0.34)"""), +) + +entry( + index = 509, + label = "CC(C)CO + [OH] <=> O + CC(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6442666877161736,B_g=-2.782041037998689,E_g=0.10644559128362543,L_g=0.427483031560905,A_g=0.09149878592398683,K_g=-0.8365226289458165,S_h=-0.361384285151949,B_h=-5.342797518179128,E_h=0.33456946710116037,L_h=0.5693713908258216,A_h=0.5928288587762108,K_h=-2.6843186926091143,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.244, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.555)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.244, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.555)"""), +) + +entry( + index = 510, + label = "CC(C)CO + [OH] <=> O + CC(C)[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11693547773269011,B_g=0.014360368660878883,E_g=0.3455065115330293,L_g=0.047809251866386966,A_g=1.387025418989044,K_g=0.6257059662004282,S_h=0.11352681442114919,B_h=-0.798638818205938,E_h=0.793353557458366,L_h=0.10635029532007699,A_h=1.748365721388586,K_h=-0.4705714680022761,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19699999999999998, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37200000000000005, MAE_h(kcal/mol): 0.271)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19699999999999998, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37200000000000005, MAE_h(kcal/mol): 0.271)"""), +) + +entry( + index = 511, + label = "CC(C)CO + [OH] <=> O + C[C](C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0355893771559811,B_g=-3.049155623825011,E_g=0.21294982623712685,L_g=0.2732355188696271,A_g=1.0568395662111125,K_g=-0.3072781692326294,S_h=0.5782485763532971,B_h=-6.097666167281387,E_h=0.2755299524535245,L_h=0.42537185944537,A_h=2.161832915849133,K_h=-2.0132738391358247,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39899999999999997, MAE_g(kcal/mol): 0.29, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.846, MAE_h(kcal/mol): 0.633)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39899999999999997, MAE_g(kcal/mol): 0.29, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.846, MAE_h(kcal/mol): 0.633)"""), +) + +entry( + index = 512, + label = "CC(C)CO + [OH] <=> O + [CH2]C(C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06809996164347362,B_g=-1.7011868889733657,E_g=1.7355667404381547,L_g=-0.16972944153853478,A_g=0.1949535500439377,K_g=1.4772487050932284,S_h=0.5451149028733723,B_h=-4.209361988651262,E_h=1.9436931248279827,L_h=0.021602861890561546,A_h=1.1095748863470811,K_h=-0.10091842539781501,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.55, MAE_g(kcal/mol): 0.431, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.841, MAE_h(kcal/mol): 0.675)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.55, MAE_g(kcal/mol): 0.431, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.841, MAE_h(kcal/mol): 0.675)"""), +) + +entry( + index = 513, + label = "CC(C)CO + [O]O <=> OO + CC(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.32376437092651233,B_g=-3.7329994582487327,E_g=-0.043169071487450604,L_g=0.34511799722010095,A_g=0.007616346625141991,K_g=-1.101027571462658,S_h=0.8734974628026175,B_h=-6.086963697529023,E_h=0.2790119203524104,L_h=0.42089294915859254,A_h=0.40669385058987256,K_h=-2.884022379913006,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.46799999999999997, MAE_g(kcal/mol): 0.368, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.96, MAE_h(kcal/mol): 0.725)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.46799999999999997, MAE_g(kcal/mol): 0.368, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.96, MAE_h(kcal/mol): 0.725)"""), +) + +entry( + index = 514, + label = "CC(C)CO + [O][O] <=> [O]O + CC(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.37490898151709523,B_g=-1.158813577666695,E_g=-0.20450513777498677,L_g=0.32783277552415796,A_g=-0.14383826128829272,K_g=-0.09604367033937473,S_h=-0.3398180755550599,B_h=-2.6811446039770774,E_h=0.020884476934580874,L_h=0.6228910700463813,A_h=-0.2039700142873685,K_h=-1.8668259345380513,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.617, MAE_h(kcal/mol): 0.45399999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.617, MAE_h(kcal/mol): 0.45399999999999996)"""), +) + +entry( + index = 515, + label = "CC(C)CO + [O][O] <=> [O]O + CC(C)[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2554298346035348,B_g=-0.48455798326769567,E_g=-0.3401039634457053,L_g=0.1707776971375678,A_g=-0.6714260373274836,K_g=0.353650651187055,S_h=0.4752702920510885,B_h=-1.0444217691148754,E_h=0.12023418416321359,L_h=0.31921948651112436,A_h=-1.6290551750259186,K_h=-1.0650790018286866,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6509999999999999, MAE_h(kcal/mol): 0.462)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6509999999999999, MAE_h(kcal/mol): 0.462)"""), +) + +entry( + index = 516, + label = "CC(C)CO + [O][O] <=> [O]O + C[C](C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.133494984013918,B_g=1.5547683062105302,E_g=-0.2024672702467967,L_g=-0.056767072439941835,A_g=-0.4880032988729091,K_g=1.0998620285238732,S_h=-0.26922575794185744,B_h=2.5605878796295465,E_h=0.17915641147109745,L_h=0.06267542217994612,A_h=-1.3970901388315078,K_h=0.19416919095934654,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6940000000000001, MAE_h(kcal/mol): 0.489)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6940000000000001, MAE_h(kcal/mol): 0.489)"""), +) + +entry( + index = 517, + label = "CC(C)CO + [O][O] <=> [O]O + [CH2]C(C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10706134981732318,B_g=-1.1822124019472082,E_g=-0.09555252960416347,L_g=0.16310270684254985,A_g=0.6271720579473276,K_g=0.48517374180139344,S_h=0.3122188984196801,B_h=-2.948002623747693,E_h=-0.040823324692411685,L_h=0.5130734677448876,A_h=0.9365760602129609,K_h=-1.227155444448407,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.617, MAE_h(kcal/mol): 0.451)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.617, MAE_h(kcal/mol): 0.451)"""), +) + +entry( + index = 518, + label = "CC(C)CO + [O] <=> [OH] + CC(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2528128608353195,B_g=0.6418183144988517,E_g=-0.27480423703880935,L_g=0.15069224020504704,A_g=-0.35229451632117315,K_g=0.8626337229580935,S_h=-0.6494419915827282,B_h=1.3950376103858486,E_h=0.09957695144940212,L_h=0.19957173904667053,A_h=-1.162933295475482,K_h=0.11227330597755025,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.132, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.431, MAE_h(kcal/mol): 0.306)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.132, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.431, MAE_h(kcal/mol): 0.306)"""), +) + +entry( + index = 519, + label = "CC(C)CO + [O] <=> [OH] + CC(C)[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.1007123617370749,B_g=0.8069662193283261,E_g=-0.24550439347702635,L_g=-0.15579423948425672,A_g=-0.3336604902180827,K_g=1.8063716413546576,S_h=1.3719539958309188,B_h=1.5673620343163952,E_h=0.27264908217086736,L_h=-0.2206834602020208,A_h=-1.2060510537517912,K_h=1.213931296891375,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17600000000000002, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.446, MAE_h(kcal/mol): 0.34700000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17600000000000002, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.446, MAE_h(kcal/mol): 0.34700000000000003)"""), +) + +entry( + index = 520, + label = "CC(C)CO + [O] <=> [OH] + C[C](C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.19559129995383887,B_g=-1.212809736704997,E_g=-0.03435052962985117,L_g=0.12466911169758405,A_g=0.4911040829176012,K_g=0.6245330928029088,S_h=0.5519102381202506,B_h=-3.104529909105399,E_h=-0.03409396357414379,L_h=0.32915958855510186,A_h=0.8343528131604055,K_h=-0.836427332982268,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.557, MAE_h(kcal/mol): 0.39899999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.557, MAE_h(kcal/mol): 0.39899999999999997)"""), +) + +entry( + index = 521, + label = "CC(C)CO + [O] <=> [OH] + [CH2]C(C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1065702090821119,B_g=-1.2114902541327877,E_g=-0.05920811519852922,L_g=0.15920290279579766,A_g=0.6059210580760218,K_g=0.8404590852862411,S_h=0.43483548167160513,B_h=-3.079884906840021,E_h=-0.06892830348047173,L_h=0.40487589682371744,A_h=0.9667995415752904,K_h=-0.6243938140869533,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5539999999999999, MAE_h(kcal/mol): 0.387)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5539999999999999, MAE_h(kcal/mol): 0.387)"""), +) + +entry( + index = 522, + label = "CC(C)CO[O] + C=CC=O <=> CC(C)COO + C=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.788038974875856,B_g=-0.19606044931284664,E_g=-0.7392840938327189,L_g=0.4054989858161496,A_g=-0.04972250159609059,K_g=-1.3915263206520248,S_h=-0.9413335279316493,B_h=0.21684229982514458,E_h=-0.37913132574816527,L_h=0.4104617063794039,A_h=-0.056679106935127885,K_h=-2.516414535295469,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.228, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.406, MAE_h(kcal/mol): 0.326)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.228, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.406, MAE_h(kcal/mol): 0.326)"""), +) + +entry( + index = 523, + label = "CC(C)CO[O] + C=C <=> CC(C)COO + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17934700339819434,B_g=-0.1764148199043957,E_g=-0.23544700409329702,L_g=0.13377354144582887,A_g=0.3646536697475345,K_g=0.12203014655316527,S_h=-0.0746680526695826,B_h=-0.13359027997746645,E_h=-0.06213296823359337,L_h=0.17795421623864,A_h=0.29472109342043673,K_h=-0.7840512053242897,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.062, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.157, MAE_h(kcal/mol): 0.106)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.062, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.157, MAE_h(kcal/mol): 0.106)"""), +) + +entry( + index = 524, + label = "CC(C)CO[O] + C=O <=> CC(C)COO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5724208616593722,B_g=0.033184986691066204,E_g=-0.5128388930653837,L_g=0.2834908306391879,A_g=0.23284469124255072,K_g=-0.5095108647999222,S_h=-0.515382562246254,B_h=0.2816142332031567,E_h=-0.3808466530920375,L_h=0.2556497483655697,A_h=0.4719202724094235,K_h=-1.3635166378275132,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.14800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.14800000000000002)"""), +) + +entry( + index = 525, + label = "CC(C)CO[O] + CC=O <=> CC(C)COO + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6280370520779981,B_g=-0.13530560732133864,E_g=-0.6979183151939543,L_g=0.3516054532001305,A_g=0.010687808834896076,K_g=-1.0919671244668203,S_h=-0.7048675900742573,B_h=0.27127828638751644,E_h=-0.403644379756322,L_h=0.35886993780601667,A_h=-0.06104072988215338,K_h=-2.161576349793426,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.193, MAE_g(kcal/mol): 0.146, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35600000000000004, MAE_h(kcal/mol): 0.281)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.193, MAE_g(kcal/mol): 0.146, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35600000000000004, MAE_h(kcal/mol): 0.281)"""), +) + +entry( + index = 526, + label = "CC(C)CO[O] + CCC=O <=> CC(C)COO + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5043135695571641,B_g=-0.1284956111569913,E_g=-0.5210123545543474,L_g=0.27457699281803993,A_g=0.10141689659176077,K_g=-0.8687913082950706,S_h=-0.5592480273134819,B_h=0.20173422437334704,E_h=-0.21536887761951076,L_h=0.26402113224036483,A_h=0.10434908008555942,K_h=-1.800675874917954,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.107, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.26899999999999996, MAE_h(kcal/mol): 0.214)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.107, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.26899999999999996, MAE_h(kcal/mol): 0.214)"""), +) + +entry( + index = 527, + label = "CC(C)CO[O] + OO <=> CC(C)COO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9402339591214748,B_g=-1.2644674794069948,E_g=-0.4397615499411869,L_g=0.4429576299494274,A_g=-0.029431791819003936,K_g=-1.0358597933129832,S_h=-0.3089788356590326,B_h=-3.7193574745438345,E_h=-0.4617236043097387,L_h=0.5455473999387076,A_h=1.0026234934107756,K_h=-2.8500970168897553,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.145, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.488, MAE_h(kcal/mol): 0.387)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.145, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.488, MAE_h(kcal/mol): 0.387)"""), +) + +entry( + index = 528, + label = "CC(C)CO[O] + [O]O <=> CC(C)COO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1507647339762177,B_g=-5.102915586551461,E_g=-0.006575421484843471,L_g=0.7572437177322355,A_g=0.7609529298518909,K_g=-2.4879283726532155,S_h=-0.6851193342435233,B_h=-8.276417781889739,E_h=0.020429988493042086,L_h=0.888590877336946,A_h=2.1195801517034947,K_h=-4.5958970777212675,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.595, MAE_g(kcal/mol): 0.47700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.215, MAE_h(kcal/mol): 0.988)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.595, MAE_g(kcal/mol): 0.47700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.215, MAE_h(kcal/mol): 0.988)"""), +) + +entry( + index = 529, + label = "CC(C)O[O] + C=C(C)C <=> CC(C)OO + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3622859315762921,B_g=0.18070313826407622,E_g=0.9189169851215586,L_g=-0.19306229169043754,A_g=-0.401415920301035,K_g=0.3789480642798029,S_h=-0.18112097441194255,B_h=0.07157459908362503,E_h=0.9893993458537436,L_h=-0.15193841818991147,A_h=-0.3000503369204157,K_h=-0.5833432451737722,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.498, MAE_g(kcal/mol): 0.364, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5, MAE_h(kcal/mol): 0.364)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.498, MAE_g(kcal/mol): 0.364, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5, MAE_h(kcal/mol): 0.364)"""), +) + +entry( + index = 530, + label = "CC(C)O[O] + C=O <=> CC(C)OO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5315242323796155,B_g=0.12496233004696393,E_g=-0.49176382420370585,L_g=0.26962160271352026,A_g=0.2065136834682388,K_g=-0.572933993770787,S_h=-0.5016672739540109,B_h=0.42150870769229026,E_h=-0.34448757776893424,L_h=0.2315105477528723,A_h=0.5060655491947089,K_h=-1.4280026833148802,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.135, MAE_g(kcal/mol): 0.10400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.136)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.135, MAE_g(kcal/mol): 0.10400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.136)"""), +) + +entry( + index = 531, + label = "CC(C)O[O] + CC=O <=> CC(C)OO + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4954290535709542,B_g=0.057067621248056206,E_g=-0.5407606103850813,L_g=0.2804413598056372,A_g=0.025869188874038575,K_g=-0.7311179628024896,S_h=-0.5239958512592876,B_h=0.38947460302254006,E_h=-0.3042067070228753,L_h=0.26425570691986877,A_h=0.12693422344654348,K_h=-1.623154155744649,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.145, MAE_g(kcal/mol): 0.113, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.247, MAE_h(kcal/mol): 0.2)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.145, MAE_g(kcal/mol): 0.113, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.247, MAE_h(kcal/mol): 0.2)"""), +) + +entry( + index = 532, + label = "CC(C)O[O] + CCC=O <=> CC(C)OO + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.49203505117688223,B_g=-0.08883782940336457,E_g=-0.6022118459563666,L_g=0.2840992587141511,A_g=0.10338878999134035,K_g=-0.9918550495297999,S_h=-0.5088511235138176,B_h=0.2230511983732632,E_h=-0.3289470052518014,L_h=0.276717486768513,A_h=0.08019521855539305,K_h=-1.9422197026223489,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.271, MAE_h(kcal/mol): 0.215)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.271, MAE_h(kcal/mol): 0.215)"""), +) + +entry( + index = 533, + label = "CC(C)O[O] + CCC <=> CC(C)OO + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07732900919020488,B_g=-0.12986640694034216,E_g=-0.05406946362564709,L_g=-0.010709800211099565,A_g=0.4821609232615153,K_g=0.23329917968408947,S_h=0.35571784055018313,B_h=-0.37254857380458734,E_h=0.03654966725020016,L_h=-0.0001026264222829527,A_h=0.4730858153482085,K_h=-0.45792642668526945,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.172, MAE_g(kcal/mol): 0.113, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.147, MAE_h(kcal/mol): 0.11900000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.172, MAE_g(kcal/mol): 0.113, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.147, MAE_h(kcal/mol): 0.11900000000000001)"""), +) + +entry( + index = 534, + label = "CC(C)O[O] + CCC <=> CC(C)OO + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.026990749060416562,B_g=-0.053930184909691654,E_g=-0.06623802512491148,L_g=0.00555648772074844,A_g=0.35809290918015996,K_g=0.11920058948164958,S_h=0.2575410067190698,B_h=-0.19954241721173255,E_h=0.06886232935186126,L_h=0.009558918189783596,A_h=0.3328541397572881,K_h=-0.6356167464094675,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14300000000000002, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.105, MAE_h(kcal/mol): 0.084)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14300000000000002, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.105, MAE_h(kcal/mol): 0.084)"""), +) + +entry( + index = 535, + label = "CC(C)O[O] + CC <=> CC(C)OO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.038250333676603375,B_g=-0.05271332875976521,E_g=-0.08382379562896887,L_g=-0.005094668820475152,A_g=0.3892400283430361,K_g=0.3530568840295608,S_h=0.284333833393655,B_h=-0.26402113224036483,E_h=0.011596785717973655,L_h=0.037290043582384316,A_h=0.3198132536686186,K_h=-0.5166800534422599,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.183, MAE_g(kcal/mol): 0.126, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.127)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.183, MAE_g(kcal/mol): 0.126, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.127)"""), +) + +entry( + index = 536, + label = "CC(C)O[O] + [O]O <=> CC(C)OO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1221759449116808,B_g=-5.060582187359743,E_g=-0.006685378365860919,L_g=0.7423115732900659,A_g=0.7855759407410651,K_g=-2.4902154757783785,S_h=-0.6376326225614541,B_h=-8.254199161465479,E_h=0.013766601503384657,L_h=0.8576563414773702,A_h=2.172777290739737,K_h=-4.5870565444874645,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.594, MAE_g(kcal/mol): 0.47700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.225, MAE_h(kcal/mol): 1.0)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.594, MAE_g(kcal/mol): 0.47700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.225, MAE_h(kcal/mol): 1.0)"""), +) + +entry( + index = 537, + label = "CC(CCO)O[O] + OO <=> CC(CCO)OO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5683891093553991,B_g=-1.224289235083219,E_g=0.2688812263813361,L_g=0.24325394264553593,A_g=-1.2192458794738852,K_g=-0.09986283934004747,S_h=-0.1347484924575169,B_h=-3.716036776737107,E_h=0.5338553182571855,L_h=0.344099063456006,A_h=-0.991664457602703,K_h=-2.0482327968406393,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.58, MAE_h(kcal/mol): 0.446)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.58, MAE_h(kcal/mol): 0.446)"""), +) + +entry( + index = 538, + label = "CC(CCO)O[O] + [O]O <=> CC(CCO)OO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.871173707383782,B_g=-4.9516295791889195,E_g=0.20159494565739158,L_g=0.628212983087626,A_g=0.8773459536382282,K_g=-2.171039972019661,S_h=-0.3659145086498679,B_h=-8.204190771978743,E_h=0.2284684073780562,L_h=0.749634701565828,A_h=2.2431790164258425,K_h=-4.067840152323069,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.589, MAE_g(kcal/mol): 0.474, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.219, MAE_h(kcal/mol): 0.993)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.589, MAE_g(kcal/mol): 0.474, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.219, MAE_h(kcal/mol): 0.993)"""), +) + +entry( + index = 539, + label = "CC(CO)CO[O] + OO <=> CC(CO)COO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.36159686845524935,B_g=0.3478669192455372,E_g=-0.3965411652425948,L_g=0.026426303737860323,A_g=-0.37650702152121546,K_g=0.10050791970868317,S_h=0.6783166685379104,B_h=0.3832510435569524,E_h=-0.12357687334614406,L_h=-0.09220984042123302,A_h=-0.4265300719254205,K_h=-0.7065316042069879,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.259, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.401, MAE_h(kcal/mol): 0.326)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.259, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.401, MAE_h(kcal/mol): 0.326)"""), +) + +entry( + index = 540, + label = "CC(CO)CO[O] + [O]O <=> CC(CO)COO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.026410832004217,B_g=-5.1296131172624975,E_g=0.0030421403748160983,L_g=0.714815022576969,A_g=0.9076134177529648,K_g=-2.4565026960584286,S_h=-0.4113926746386849,B_h=-8.5087126887272,E_h=-0.04388745644343128,L_h=0.8243613979052867,A_h=2.201542010813901,K_h=-4.293068496940478,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.608, MAE_g(kcal/mol): 0.493, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.26, MAE_h(kcal/mol): 1.033)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.608, MAE_g(kcal/mol): 0.493, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.26, MAE_h(kcal/mol): 1.033)"""), +) + +entry( + index = 541, + label = "CC(O)C(C)O[O] + OO <=> CC(O)C(C)OO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8455757454829199,B_g=-0.8167890340325515,E_g=-0.22083739983544523,L_g=0.33041309699870075,A_g=0.023384163363044223,K_g=-0.8297639459926106,S_h=-0.22183434222333678,B_h=-3.3737923193409287,E_h=-0.2206981211194898,L_h=0.44303826499550686,A_h=1.3181777505546517,K_h=-2.6068210828680165,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.43799999999999994, MAE_h(kcal/mol): 0.34600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.43799999999999994, MAE_h(kcal/mol): 0.34600000000000003)"""), +) + +entry( + index = 542, + label = "CC(O)C(C)O[O] + [O]O <=> CC(O)C(C)OO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0612158500756068,B_g=-4.960565408386271,E_g=-0.0015467267929787875,L_g=0.7167282723066727,A_g=0.7475015380740897,K_g=-2.703392546236275,S_h=-0.6298623363028878,B_h=-8.086925423603,E_h=0.03456311293315157,L_h=0.8430760590544565,A_h=2.0212420477802224,K_h=-4.709094021499364,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.591, MAE_g(kcal/mol): 0.47600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.213, MAE_h(kcal/mol): 0.9890000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.591, MAE_g(kcal/mol): 0.47600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.213, MAE_h(kcal/mol): 0.9890000000000001)"""), +) + +entry( + index = 543, + label = "CC(O)CCO[O] + [O]O <=> CC(O)CCOO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0585622240137194,B_g=-7.033369902904943,E_g=0.22908416591175396,L_g=0.8376881718846014,A_g=1.6114107608519856,K_g=-2.7303906257554256,S_h=-0.18695601956460184,B_h=-12.583648725105265,E_h=0.05069745260777864,L_h=1.1466303552499617,A_h=4.111449051334589,K_h=-5.439559573474483,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8170000000000001, MAE_g(kcal/mol): 0.643, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.7619999999999998, MAE_h(kcal/mol): 1.389)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8170000000000001, MAE_g(kcal/mol): 0.643, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.7619999999999998, MAE_h(kcal/mol): 1.389)"""), +) + +entry( + index = 544, + label = "CC + CC(=O)O[O] <=> CC(=O)OO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6517804079190326,B_g=-0.22190764681068173,E_g=0.3727904789428257,L_g=-0.2650327355457254,A_g=0.4072656263711633,K_g=1.2183588939670111,S_h=1.0952658308973438,B_h=-0.7889112994652611,E_h=0.40522775884297324,L_h=-0.2324341855534189,A_h=0.24330525585667737,K_h=0.44254712426029563,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.222, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34299999999999997, MAE_h(kcal/mol): 0.273)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.222, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34299999999999997, MAE_h(kcal/mol): 0.273)"""), +) + +entry( + index = 545, + label = "CC + CCO[O] <=> CCOO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08050309782224191,B_g=-0.1269635452814815,E_g=0.01834080775371055,L_g=-0.017175264814925584,A_g=0.3882797382488171,K_g=0.5146128640791319,S_h=0.37317899325575404,B_h=-0.41801207887593533,E_h=0.10537534430838894,L_h=-0.007982869561866822,A_h=0.3511656256760607,K_h=-0.26839741610485934,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.172, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.171, MAE_h(kcal/mol): 0.14)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.172, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.171, MAE_h(kcal/mol): 0.14)"""), +) + +entry( + index = 546, + label = "CC + CO[O] <=> COO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.012527753977254728,B_g=-0.1913323034290963,E_g=0.09845539126302412,L_g=-0.019704273078326923,A_g=0.2841139196316201,K_g=0.5445357966333471,S_h=0.25456484047286415,B_h=-0.5020044750557977,E_h=0.18894257388165042,L_h=-0.0070005880914442735,A_h=0.3205096472483958,K_h=-0.336350768573643,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.179, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.138)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.179, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.138)"""), +) + +entry( + index = 547, + label = "CC + C[O] <=> CO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.016772089584528273,B_g=-0.28481031321139727,E_g=0.011054331771620907,L_g=0.0197555862894684,A_g=0.8058813114356207,K_g=0.6709422270510068,S_h=0.20608851686163804,B_h=-0.5926455973078484,E_h=0.0859203068270349,L_h=0.055931400144209234,A_h=1.3627542701191255,K_h=-0.2556424179068352,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.136, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.165, MAE_h(kcal/mol): 0.139)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.136, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.165, MAE_h(kcal/mol): 0.139)"""), +) + +entry( + index = 548, + label = "CC + [CH3] <=> C + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.058621678499769486,B_g=-0.10732524633176503,E_g=-0.16453947675451117,L_g=0.09686468171763837,A_g=0.2382692307060782,K_g=0.5352407749580054,S_h=0.06328385025490933,B_h=-0.10368933879945472,E_h=0.0014294394532268413,L_h=0.12440521518314217,A_h=0.28766186165911645,K_h=-0.5057796613040634,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.154, MAE_h(kcal/mol): 0.09699999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.154, MAE_h(kcal/mol): 0.09699999999999999)"""), +) + +entry( + index = 549, + label = "CC + [H] <=> [H][H] + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12430258876085921,B_g=0.09932771585242924,E_g=-0.06392160016481055,L_g=0.04676099626735395,A_g=0.016552175822493374,K_g=1.4425609743615901,S_h=0.22612266058301728,B_h=0.21900478515182106,E_h=0.17155472576342445,L_h=0.11635637149266487,A_h=-0.14461528991414935,K_h=0.24715374669228812,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.349, MAE_h(kcal/mol): 0.218)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.349, MAE_h(kcal/mol): 0.218)"""), +) + +entry( + index = 550, + label = "CC + [OH] <=> O + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2639624885704889,B_g=-1.2014108733728548,E_g=0.525095420069462,L_g=-0.045522148741224025,A_g=1.2331077769408183,K_g=1.1291105588745147,S_h=0.41140000509741936,B_h=-2.0566701548440447,E_h=0.7119341522943119,L_h=0.032195374761909167,A_h=1.937601513619616,K_h=0.10665817458692585,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.251, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.465, MAE_h(kcal/mol): 0.384)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.251, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.465, MAE_h(kcal/mol): 0.384)"""), +) + +entry( + index = 551, + label = "CC + [O][O] <=> [O]O + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6476900119451835,B_g=0.23714034006096574,E_g=-0.028354214385032935,L_g=-0.09161607326373877,A_g=0.1273593900531443,K_g=1.4572878659591941,S_h=0.7166622981780623,B_h=0.43990815911587683,E_h=0.292939791947954,L_h=0.07441881707260971,A_h=-0.3803848341917642,K_h=0.3858460259489642,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.102, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.573, MAE_h(kcal/mol): 0.361)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.102, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.573, MAE_h(kcal/mol): 0.361)"""), +) + +entry( + index = 552, + label = "CC + [O] <=> [OH] + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7662968342693389,B_g=0.13018894712466,E_g=0.09319212189165556,L_g=-0.16269220115341804,A_g=0.45885739494455063,K_g=2.029188265048417,S_h=1.0332941327559093,B_h=0.01927177601299162,E_h=0.27769976823893555,L_h=-0.09542791180567702,A_h=0.159444807934036,K_h=1.203566028240797,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20600000000000002, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.302, MAE_h(kcal/mol): 0.231)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20600000000000002, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.302, MAE_h(kcal/mol): 0.231)"""), +) + +entry( + index = 553, + label = "CC=C(C)O + CO[O] <=> COO + [CH2]C(O)=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8534339972463001,B_g=-0.1118041566185425,E_g=2.2558313882015835,L_g=-0.3642138422234647,A_g=-1.5781817914085121,K_g=0.7656884061943756,S_h=-0.7363372494214511,B_h=-0.7276653167385417,E_h=2.328564199765259,L_h=-0.3092280712560055,A_h=-1.4350252627825277,K_h=-0.4238691154047982,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.9279999999999999, MAE_g(kcal/mol): 0.573, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9790000000000001, MAE_h(kcal/mol): 0.613)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.9279999999999999, MAE_g(kcal/mol): 0.573, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9790000000000001, MAE_h(kcal/mol): 0.613)"""), +) + +entry( + index = 554, + label = "CC=C(C)O + [CH3] <=> C + [CH2]C(O)=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12351822967626809,B_g=-0.002507016887197845,E_g=-0.15597750095261914,L_g=0.10952438395211402,A_g=0.10503081274786759,K_g=0.35222854219256267,S_h=-0.053387730963338896,B_h=0.04870356783199556,E_h=0.06782873467029725,L_h=0.12882548180004363,A_h=0.17264696411486444,K_h=-0.6852732738769477,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.174, MAE_h(kcal/mol): 0.11)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.174, MAE_h(kcal/mol): 0.11)"""), +) + +entry( + index = 555, + label = "CC=C(C)O + [H] <=> [H][H] + [CH2]C(O)=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07998996571082714,B_g=1.5091288701295542,E_g=-0.24900835275211575,L_g=0.02154421822068557,A_g=-0.2567053344233372,K_g=1.6197528228918427,S_h=-0.4795806017869725,B_h=2.951711835867348,E_h=-0.0007916895433256352,L_h=0.07475601817439655,A_h=-0.7579034590183403,K_h=0.7632620243532573,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.182, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.63, MAE_h(kcal/mol): 0.475)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.182, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.63, MAE_h(kcal/mol): 0.475)"""), +) + +entry( + index = 556, + label = "CC=C(C)O + [O][O] <=> [O]O + [CH2]C(O)=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3305303843384527,B_g=2.4442241776781466,E_g=-0.24781348797839278,L_g=-0.15452607012318878,A_g=-0.24082756080441756,K_g=1.7163096253426322,S_h=-0.18732254250132668,B_h=4.161985233850209,E_h=0.0475233639757416,L_h=0.016962681511625183,A_h=-1.1153659487473335,K_h=0.8880117710969209,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27399999999999997, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.943, MAE_h(kcal/mol): 0.72)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27399999999999997, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.943, MAE_h(kcal/mol): 0.72)"""), +) + +entry( + index = 557, + label = "CC=CC + CC(C)O[O] <=> CC(C)OO + [CH2]C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08511395636624028,B_g=0.21517828569241387,E_g=1.852304295785013,L_g=-0.5763866398347348,A_g=-1.0126295695833634,K_g=1.635923814860142,S_h=0.13180897850498377,B_h=0.0016273618390582499,E_h=1.8577801484596823,L_h=-0.4902610801631341,A_h=-0.9086323515170598,K_h=0.7316017730789663,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8270000000000001, MAE_g(kcal/mol): 0.585, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.857, MAE_h(kcal/mol): 0.605)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8270000000000001, MAE_g(kcal/mol): 0.585, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.857, MAE_h(kcal/mol): 0.605)"""), +) + +entry( + index = 558, + label = "CC=CC + CCO[O] <=> CCOO + [CH2]C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.025993806672525026,B_g=-0.056209957576120094,E_g=0.5722009478973373,L_g=-0.17626821072970575,A_g=0.4856942043715427,K_g=0.32829459442443126,S_h=0.35112164292365367,B_h=-0.43243842166542473,E_h=0.5488387759104966,L_h=-0.1482218756115217,A_h=0.6127090628641656,K_h=-0.5872870319729314,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.392, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.401, MAE_h(kcal/mol): 0.27399999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.392, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.401, MAE_h(kcal/mol): 0.27399999999999997)"""), +) + +entry( + index = 559, + label = "CC=CC + CO[O] <=> COO + [CH2]C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06867906788349885,B_g=-0.30776197950910616,E_g=-0.021507565927013087,L_g=0.016530184446289883,A_g=0.8001488927052443,K_g=0.1327912599754063,S_h=0.24731501678444703,B_h=-0.6991864845550223,E_h=-0.04085997698608417,L_h=0.029651705581038836,A_h=0.9775459940800625,K_h=-0.8197798611962263,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.267, MAE_h(kcal/mol): 0.203)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.267, MAE_h(kcal/mol): 0.203)"""), +) + +entry( + index = 560, + label = "CC=CC + C[O] <=> CO + [CH2]C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0896295189466902,B_g=-0.14726158551730265,E_g=0.34364457501446716,L_g=-0.10494284724305362,A_g=1.4575444320149016,K_g=0.7776370539316051,S_h=0.1844856549710765,B_h=-0.3802162336408708,E_h=0.45954645806559324,L_h=-0.050924696828548034,A_h=2.3681560073902754,K_h=-0.1590416327036387,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19899999999999998, MAE_g(kcal/mol): 0.153, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.198)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19899999999999998, MAE_g(kcal/mol): 0.153, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.198)"""), +) + +entry( + index = 561, + label = "CC=CC + [CH3] <=> C + [CH2]C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0881267749061184,B_g=-0.09367593216813234,E_g=-0.17872391440576213,L_g=0.10179074998722008,A_g=0.22490580443309086,K_g=0.3836908710810222,S_h=0.028962642459996156,B_h=-0.06105539079962237,E_h=-0.004588867167794886,L_h=0.12211811205797923,A_h=0.2700174474851831,K_h=-0.6319441865834847,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.094)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.094)"""), +) + +entry( + index = 562, + label = "CC=CC + [H] <=> [H][H] + [CH2]C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1284516284045843,B_g=0.13734347484952872,E_g=-0.04641646470683261,L_g=0.042868522679336246,A_g=-0.01803292848686169,K_g=1.451548116770083,S_h=0.21752403248745278,B_h=0.308172485198238,E_h=0.19150823443872425,L_h=0.11384935460546704,A_h=-0.19954974767046701,K_h=0.2573797366269109,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.366, MAE_h(kcal/mol): 0.226)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.366, MAE_h(kcal/mol): 0.226)"""), +) + +entry( + index = 563, + label = "CC=CC + [OH] <=> O + [CH2]C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7239121218664794,B_g=-2.2122004978138596,E_g=0.9547482674157781,L_g=-0.1471223068013472,A_g=2.805630454206299,K_g=1.1219633616083806,S_h=1.3688532117862269,B_h=-4.360310794912015,E_h=1.2224786117757982,L_h=-0.03286977696548285,A_h=3.8548463433335347,K_h=-0.10918718285032719,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.513, MAE_g(kcal/mol): 0.387, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.767, MAE_h(kcal/mol): 0.598)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.513, MAE_g(kcal/mol): 0.387, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.767, MAE_h(kcal/mol): 0.598)"""), +) + +entry( + index = 564, + label = "CC=CC + [O]O <=> OO + [CH2]C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9284759033113421,B_g=-2.9221187739561847,E_g=0.4654401468881285,L_g=-0.06742555943989992,A_g=0.9404025596723683,K_g=0.16584429840925158,S_h=1.5710199332249093,B_h=-3.982264377056556,E_h=0.5628472825521196,L_h=-0.11015480340328075,A_h=1.0006442695524616,K_h=-0.8484346243893736,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.547, MAE_g(kcal/mol): 0.426, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.746, MAE_h(kcal/mol): 0.588)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.547, MAE_g(kcal/mol): 0.426, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.746, MAE_h(kcal/mol): 0.588)"""), +) + +entry( + index = 565, + label = "CC=CC + [O][O] <=> [O]O + [CH2]C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5592920100658888,B_g=0.22852705104793222,E_g=-0.09350000115850442,L_g=-0.06820258806575658,A_g=0.19394927719731164,K_g=1.1110409780939805,S_h=0.6092197645065452,B_h=0.4775793865524549,E_h=0.1841851061629621,L_h=0.09605833125684375,A_h=-0.31676378283506806,K_h=-0.08583967178095545,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.532, MAE_h(kcal/mol): 0.331)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.532, MAE_h(kcal/mol): 0.331)"""), +) + +entry( + index = 566, + label = "CC=CC + [O] <=> [OH] + [CH2]C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.999368769732659,B_g=0.2380786387789813,E_g=0.2617120377389984,L_g=-0.2621591957218027,A_g=1.0289984839374944,K_g=2.1415275451545774,S_h=1.23038817675032,B_h=0.15262015085221967,E_h=0.3923774646814007,L_h=-0.14697569762665727,A_h=0.9834396829025979,K_h=1.3434751636473994,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.295, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.321)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.295, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.321)"""), +) + +entry( + index = 567, + label = "CC=CC=O + [CH3] <=> C + CC=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17980149183973318,B_g=0.030553352005381923,E_g=-0.12202281609443077,L_g=0.11575527387643615,A_g=-0.33952485720568004,K_g=0.4233853051283214,S_h=-0.16758894758806175,B_h=0.24461740797015227,E_h=0.1939566076560461,L_h=0.11558667332554273,A_h=-0.5127655884780388,K_h=-0.6164256054425555,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.078, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.26, MAE_h(kcal/mol): 0.174)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.078, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.26, MAE_h(kcal/mol): 0.174)"""), +) + +entry( + index = 568, + label = "CC=CC=O + [CH3] <=> C + [CH2]C=CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3790653516195549,B_g=-0.0817932585595133,E_g=-0.3379634694952322,L_g=0.20479835612436664,A_g=0.5540140797770512,K_g=-0.0037312034958587805,S_h=-0.37114112572756397,B_h=0.02356009437267214,E_h=-0.2607004344336379,L_h=0.27026668308215596,A_h=1.0162361552807357,K_h=-1.1545252593070146,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14300000000000002, MAE_h(kcal/mol): 0.11199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14300000000000002, MAE_h(kcal/mol): 0.11199999999999999)"""), +) + +entry( + index = 569, + label = "CC=CC=O + [CH]=C <=> C=C + CC=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.43804622259731457,B_g=-0.09133018537309343,E_g=-0.4107989074811907,L_g=0.26444629884696563,A_g=-0.2252576664523467,K_g=-0.22267001451906937,S_h=-0.4530663325442983,B_h=0.13357561905999743,E_h=-0.10506746504154008,L_h=0.23594547528724277,A_h=-0.21491438917797195,K_h=-1.1808562670813263,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.136, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27899999999999997, MAE_h(kcal/mol): 0.21899999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.136, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27899999999999997, MAE_h(kcal/mol): 0.21899999999999997)"""), +) + +entry( + index = 570, + label = "CC=CC=O + [CH]=C <=> C=C + [CH2]C=CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11588722213365711,B_g=-0.11854817865427937,E_g=-0.10733257679049954,L_g=0.02556130960718972,A_g=0.9565075775120573,K_g=0.5648851500803097,S_h=0.3192341474285934,B_h=-0.2757498662155594,E_h=-0.029461113653941922,L_h=0.06430278401900437,A_h=1.287924947357384,K_h=-0.2980417912271637,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12, MAE_h(kcal/mol): 0.084)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12, MAE_h(kcal/mol): 0.084)"""), +) + +entry( + index = 571, + label = "CC=CC=O + [H] <=> [H][H] + CC=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.20846358549161495,B_g=0.2909752290071089,E_g=-0.31378761658886245,L_g=0.21110988109476825,A_g=-0.6050487334866167,K_g=0.8820521081457751,S_h=-0.357975621840408,B_h=0.8536319196321317,E_h=0.15441611324217136,L_h=0.2516913006489415,A_h=-0.8925126727599018,K_h=-0.44155751233113855,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.54, MAE_h(kcal/mol): 0.33299999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.54, MAE_h(kcal/mol): 0.33299999999999996)"""), +) + +entry( + index = 572, + label = "CC=CC=O + [H] <=> [H][H] + [CH2]C=CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1742230127427812,B_g=0.15169651305167312,E_g=-0.06044696272465915,L_g=0.019931517299096313,A_g=0.3290349707566154,K_g=1.4286111113898432,S_h=0.3307722894766911,B_h=0.2389289719921829,E_h=0.10791901348925928,L_h=0.06889898164553375,A_h=0.31310588392655425,K_h=0.30982183841349975,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.26, MAE_h(kcal/mol): 0.16)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.26, MAE_h(kcal/mol): 0.16)"""), +) + +entry( + index = 573, + label = "CC=CC=O + [OH] <=> O + CC=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.39521435221165085,B_g=-1.6170185617838755,E_g=0.19277640379979216,L_g=0.29024951359239376,A_g=1.2057578354024112,K_g=-0.15141795561976223,S_h=-0.6850533601149128,B_h=-2.174668549093237,E_h=0.779997461644113,L_h=0.3659951436959473,A_h=2.0500360896893253,K_h=-1.424256818901552,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.265, MAE_g(kcal/mol): 0.18100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.509, MAE_h(kcal/mol): 0.37200000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.265, MAE_g(kcal/mol): 0.18100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.509, MAE_h(kcal/mol): 0.37200000000000005)"""), +) + +entry( + index = 574, + label = "CC=CC=O + [O]O <=> OO + CC=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.43268032680366314,B_g=-1.7386088808129705,E_g=-0.28964841597616503,L_g=0.38599996558238864,A_g=0.09190196115438416,K_g=-1.02760569677794,S_h=-0.5275291323693149,B_h=-1.7706942986938625,E_h=0.10165147127126467,L_h=0.3650641754366663,A_h=0.06469862879066719,K_h=-2.15467105766553,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.308, MAE_g(kcal/mol): 0.25, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.491, MAE_h(kcal/mol): 0.40700000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.308, MAE_g(kcal/mol): 0.25, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.491, MAE_h(kcal/mol): 0.40700000000000003)"""), +) + +entry( + index = 575, + label = "CC=CC=O + [O][O] <=> [O]O + CC=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13529094640386966,B_g=0.38057542611886114,E_g=-0.39020031843725517,L_g=0.19721866179289713,A_g=-0.5461338366374674,K_g=0.352705022010305,S_h=-0.3737800908719828,B_h=1.0871876653719286,E_h=0.10117499145352238,L_h=0.31251211676906,A_h=-0.9700835870883451,K_h=-0.9327055780011467,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.142, MAE_g(kcal/mol): 0.109, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.696, MAE_h(kcal/mol): 0.429)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.142, MAE_g(kcal/mol): 0.109, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.696, MAE_h(kcal/mol): 0.429)"""), +) + +entry( + index = 576, + label = "CC=CC=O + [O] <=> [OH] + CC=C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3367319524278369,B_g=0.5100973014986819,E_g=-0.19455770527227484,L_g=0.024688985017784625,A_g=-0.18542395368909206,K_g=1.2326093057468726,S_h=0.27657087759382304,B_h=1.0426404676423926,E_h=0.2475642523814199,L_h=0.06343045942959927,A_h=-0.44050192627337104,K_h=0.31447667970990506,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.062, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.24600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.062, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.24600000000000002)"""), +) + +entry( + index = 577, + label = "CC=O + CC(=O)O[O] <=> CC(=O)OO + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.19067256214299164,B_g=-0.21544951266559023,E_g=-0.5077882069973155,L_g=0.21833771340698188,A_g=0.24853187293437348,K_g=-0.5163648437166767,S_h=-0.11490494066323455,B_h=-0.06447871502863228,E_h=-0.279964879987895,L_h=0.19830356968560262,A_h=0.23559361326798695,K_h=-1.4235824166979782,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.196, MAE_h(kcal/mol): 0.166)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.196, MAE_h(kcal/mol): 0.166)"""), +) + +entry( + index = 578, + label = "CC=O + [CH3] <=> C + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3900830310975032,B_g=-0.011684751222787615,E_g=-0.3011865580242627,L_g=0.20995166861471776,A_g=-0.3001383024252297,K_g=0.06952940109670046,S_h=-0.41897236897015444,B_h=0.270193378494811,E_h=-0.012256527004078352,L_h=0.19497554142014115,A_h=-0.32136731092033194,K_h=-1.042618476266189,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10400000000000001, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27, MAE_h(kcal/mol): 0.19)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10400000000000001, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27, MAE_h(kcal/mol): 0.19)"""), +) + +entry( + index = 579, + label = "CC=O + [H] <=> [H][H] + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24331991677414638,B_g=0.3057314424396506,E_g=-0.334224935540639,L_g=0.21211415394139427,A_g=-0.5708228216552519,K_g=0.8018642200491165,S_h=-0.40154053809952145,B_h=0.9206029906304928,E_h=0.0936905930856013,L_h=0.26119890562758363,A_h=-0.8291921702113199,K_h=-0.5504661377495549,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.10400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.56, MAE_h(kcal/mol): 0.34)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.10400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.56, MAE_h(kcal/mol): 0.34)"""), +) + +entry( + index = 580, + label = "CC=O + [H] <=> [H][H] + [CH2]C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06477926383674665,B_g=0.0001392787159554358,E_g=-0.1423721695413934,L_g=0.10485488173823969,A_g=0.15632936297187494,K_g=1.085259754724756,S_h=0.0436235599289894,B_h=0.0827168963600599,E_h=0.04852763682236763,L_h=0.13983583081925754,A_h=0.1341620557587572,K_h=-0.08068635929060432,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.032, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.218, MAE_h(kcal/mol): 0.135)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.032, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.218, MAE_h(kcal/mol): 0.135)"""), +) + +entry( + index = 581, + label = "CC=O + [OH] <=> O + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.500355121840536,B_g=-1.5374464322209145,E_g=0.13366358456481142,L_g=0.32108142302968656,A_g=1.807764428514212,K_g=-0.2889593528551223,S_h=-0.7925178851626332,B_h=-1.967062627273558,E_h=0.5898453620712707,L_h=0.4264421064206064,A_h=2.8763767114529255,K_h=-1.5780498431512913,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.209, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.375)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.209, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.375)"""), +) + +entry( + index = 582, + label = "CC=O + [OH] <=> O + [CH2]C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.005138651572882132,B_g=-2.330470119036228,E_g=0.36378867561686384,L_g=0.21727479689047988,A_g=0.8943013046911188,K_g=0.06641395613453939,S_h=0.5158663725227307,B_h=-4.752790886015698,E_h=0.4852030636363314,L_h=0.4238324631111257,A_h=1.856607275062163,K_h=-1.6425578800148617,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.385, MAE_g(kcal/mol): 0.28300000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7659999999999999, MAE_h(kcal/mol): 0.562)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.385, MAE_g(kcal/mol): 0.28300000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7659999999999999, MAE_h(kcal/mol): 0.562)"""), +) + +entry( + index = 583, + label = "CC=O + [O]O <=> OO + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.14133124440109487,B_g=-2.068186305515939,E_g=-0.1427753447717907,L_g=0.3137216424602519,A_g=0.46479506651949287,K_g=-0.7887793512080399,S_h=-0.13618526236947825,B_h=-2.16544683200524,E_h=0.1451943961541746,L_h=0.30512301436468736,A_h=0.5408632368073643,K_h=-1.9182784243954831,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.493, MAE_h(kcal/mol): 0.384)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.493, MAE_h(kcal/mol): 0.384)"""), +) + +entry( + index = 584, + label = "CC=O + [O][O] <=> [O]O + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3351119210475131,B_g=0.7177618669882367,E_g=-0.20774520053563425,L_g=0.023494120244061674,A_g=-0.6470742534114858,K_g=0.9190342724613106,S_h=0.11818165571755454,B_h=1.5213487448399599,E_h=0.2711096858366231,L_h=0.13551086016590455,A_h=-1.1052425852349936,K_h=-0.29829102682413655,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.721, MAE_h(kcal/mol): 0.433)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.721, MAE_h(kcal/mol): 0.433)"""), +) + +entry( + index = 585, + label = "CC=O + [O] <=> [OH] + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1636378303301681,B_g=0.5176183521602754,E_g=-0.2697242291358032,L_g=0.07561368184633266,A_g=0.06724229797153751,K_g=1.4055421577523823,S_h=0.12367949976842701,B_h=1.1020098529330806,E_h=0.0338520584359054,L_h=0.11936919003254301,A_h=-0.045522148741224025,K_h=0.4721255252539895,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33299999999999996, MAE_h(kcal/mol): 0.196)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33299999999999996, MAE_h(kcal/mol): 0.196)"""), +) + +entry( + index = 586, + label = "CCC(C)(O)O[O] + OO <=> CCC(C)(O)OO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3616408512076563,B_g=-4.290282922621369,E_g=-0.03663763275501412,L_g=0.5206604925350915,A_g=0.3285438300214041,K_g=-1.5444836726060316,S_h=0.5192017312469268,B_h=-8.972840683501856,E_h=-0.06428079264280089,L_h=0.7962270972822886,A_h=1.9977992407473024,K_h=-4.238735136800389,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.457, MAE_g(kcal/mol): 0.359, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2209999999999999, MAE_h(kcal/mol): 0.9540000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.457, MAE_g(kcal/mol): 0.359, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2209999999999999, MAE_h(kcal/mol): 0.9540000000000001)"""), +) + +entry( + index = 587, + label = "CCC(C)(O)O[O] + [O]O <=> CCC(C)(O)OO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8984136920411715,B_g=-6.049490392478275,E_g=0.11940584232621548,L_g=0.7413586136545813,A_g=1.040133450755195,K_g=-2.53620677387861,S_h=0.041021247078243096,B_h=-11.041158937275014,E_h=-0.08077432479541828,L_h=0.9670267857960598,A_h=3.0025852194847547,K_h=-5.0190624690875545,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.695, MAE_g(kcal/mol): 0.536, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.55, MAE_h(kcal/mol): 1.228)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.695, MAE_g(kcal/mol): 0.536, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.55, MAE_h(kcal/mol): 1.228)"""), +) + +entry( + index = 588, + label = "CCC(C)=O + CO[O] <=> COO + [CH2]CC(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.733427057303856,B_g=-0.1760263055914674,E_g=0.7684959718896879,L_g=0.04503100800601275,A_g=-0.2742911049273946,K_g=-0.4903197238330101,S_h=-0.6146516344288072,B_h=-0.20618381282518647,E_h=0.893267710009555,L_h=0.051613759949590714,A_h=-0.3401259548219087,K_h=-1.5515282434498827,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.54, MAE_g(kcal/mol): 0.379, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.536, MAE_h(kcal/mol): 0.363)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.54, MAE_g(kcal/mol): 0.379, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.536, MAE_h(kcal/mol): 0.363)"""), +) + +entry( + index = 589, + label = "CCC(C)=O + C[CH2] <=> CC + C[CH]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08887448169703706,B_g=-0.21953257818070485,E_g=-0.05420874234160252,L_g=-0.0007330458734496622,A_g=1.143434275241721,K_g=0.2664841663751557,S_h=0.21822042606722994,B_h=-0.3342029441644355,E_h=0.08007793121564111,L_h=0.03727538266491532,A_h=1.772350982367859,K_h=-0.785312044226623,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11199999999999999, MAE_h(kcal/mol): 0.076)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11199999999999999, MAE_h(kcal/mol): 0.076)"""), +) + +entry( + index = 590, + label = "CCC(C)=O + C[CH2] <=> CC + [CH2]C(=O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03810372450191344,B_g=-0.20309768969796338,E_g=-0.07560635138759816,L_g=0.040442140838217865,A_g=0.7821232946771172,K_g=0.14589078973395178,S_h=0.14303924128623258,B_h=-0.3413794632655077,E_h=0.04828573168412925,L_h=0.04480376378524336,A_h=1.3532906478928903,K_h=-0.8146632009995476,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.083)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.083)"""), +) + +entry( + index = 591, + label = "CCC(C)=O + C[CH2] <=> CC + [CH2]CC(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3027919284871175,B_g=0.14751082111427552,E_g=-0.4018997305775119,L_g=0.1895143496629412,A_g=0.10567589311650329,K_g=-0.26275296287929695,S_h=-0.34735378713412246,B_h=0.4374744468160239,E_h=-0.17935433385692884,L_h=0.22753743911877516,A_h=0.21791254680038108,K_h=-1.3631207930558502,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.231, MAE_h(kcal/mol): 0.158)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.231, MAE_h(kcal/mol): 0.158)"""), +) + +entry( + index = 592, + label = "CCC(C)=O + C[O] <=> CO + C[CH]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5525626489476209,B_g=-0.20262854033895564,E_g=-0.5166067488549149,L_g=0.29476507617284364,A_g=0.18980023755358652,K_g=-0.6804278406534455,S_h=-0.5142463411424071,B_h=-0.15225362791549485,E_h=-0.35009537870082413,L_h=0.30067342591284796,A_h=0.2287176429750291,K_h=-1.755124404341792,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.161, MAE_g(kcal/mol): 0.11699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.198, MAE_h(kcal/mol): 0.161)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.161, MAE_g(kcal/mol): 0.11699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.198, MAE_h(kcal/mol): 0.161)"""), +) + +entry( + index = 593, + label = "CCC(C)=O + C[O] <=> CO + [CH2]C(=O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5321546518307823,B_g=-0.10447369788404587,E_g=-0.3309262291101155,L_g=0.2312906339908374,A_g=-0.22270666681274184,K_g=-0.4879666465792366,S_h=-0.4803869522477671,B_h=-0.014059819852764523,E_h=-0.10899659092323029,L_h=0.23173779197364172,A_h=-0.3381540614223292,K_h=-1.5456565460035507,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.201)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.201)"""), +) + +entry( + index = 594, + label = "CCC(C)=O + C[O] <=> CO + [CH2]CC(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5423659808479361,B_g=-0.07869980497355573,E_g=-0.42901509743641486,L_g=0.2793124691605248,A_g=0.464355238995423,K_g=-0.6163229790202726,S_h=-0.556682366756408,B_h=0.010900392138196477,E_h=-0.33338926324490636,L_h=0.3176361074244732,A_h=0.9732430148029131,K_h=-1.7019492566817533,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.171, MAE_h(kcal/mol): 0.142)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.171, MAE_h(kcal/mol): 0.142)"""), +) + +entry( + index = 595, + label = "CCC(C)=O + [CH3] <=> C + C[CH]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.008972481491023867,B_g=-0.17423767366025023,E_g=-0.062140298692327865,L_g=0.043748177727475836,A_g=0.6082228221186539,K_g=0.4832311702367519,S_h=0.134543239612951,B_h=-0.28006017595144345,E_h=0.08446887599760458,L_h=0.06716166292545805,A_h=0.8934802933128553,K_h=-0.5540653929881927,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10300000000000001, MAE_h(kcal/mol): 0.084)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10300000000000001, MAE_h(kcal/mol): 0.084)"""), +) + +entry( + index = 596, + label = "CCC(C)=O + [CH3] <=> C + [CH2]C(=O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.027086045023965017,B_g=-0.15135931194988628,E_g=-0.0440560569943247,L_g=0.04481842470271235,A_g=0.6535470484740463,K_g=0.49872042954274315,S_h=0.11398863332142248,B_h=-0.25032050486559065,E_h=0.08927032646869987,L_h=0.0698519412810183,A_h=1.0378390171712972,K_h=-0.5120032207696511,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.091)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.091)"""), +) + +entry( + index = 597, + label = "CCC(C)=O + [CH3] <=> C + [CH2]CC(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12077663810956633,B_g=0.010196668099684801,E_g=-0.2233590776401121,L_g=0.12166362361644044,A_g=0.13223414511158457,K_g=0.238694397312679,S_h=-0.05891489684914936,B_h=0.11902465847202166,E_h=-0.031982791458608766,L_h=0.1445932985379459,A_h=0.14776738716998292,K_h=-0.8002588495862618,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.168, MAE_h(kcal/mol): 0.11199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.168, MAE_h(kcal/mol): 0.11199999999999999)"""), +) + +entry( + index = 598, + label = "CCC(C)=O + [CH]=C <=> C=C + C[CH]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2326394383979848,B_g=-0.2721286196007181,E_g=-0.30852434721749383,L_g=0.16110882206676677,A_g=0.8498640638426004,K_g=-0.11212669680286032,S_h=-0.1241193272924968,B_h=-0.3731863237144885,E_h=-0.22129188827698407,L_h=0.1898295593885245,A_h=1.2563599920466417,K_h=-1.1411471721165583,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08900000000000001, MAE_h(kcal/mol): 0.07200000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08900000000000001, MAE_h(kcal/mol): 0.07200000000000001)"""), +) + +entry( + index = 599, + label = "CCC(C)=O + [CH]=C <=> C=C + [CH2]C(=O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23364371124461084,B_g=-0.24309267255337697,E_g=-0.2877424967051959,L_g=0.1575242277455979,A_g=0.8465800183295459,K_g=-0.0722636622046677,S_h=-0.12510893922165386,B_h=-0.32858781277381105,E_h=-0.19685213885617228,L_h=0.19147891260378627,A_h=1.277471713201992,K_h=-1.096863870901464,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08800000000000001, MAE_h(kcal/mol): 0.071)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08800000000000001, MAE_h(kcal/mol): 0.071)"""), +) + +entry( + index = 600, + label = "CCC(C)=O + [CH]=C <=> C=C + [CH2]CC(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3016263855483325,B_g=-0.15661525086252034,E_g=-0.40443606929964765,L_g=0.21986244882375722,A_g=0.32907162305028786,K_g=-0.2711609990477646,S_h=-0.25703520506638955,B_h=-0.09079506188547515,E_h=-0.21640980275980926,L_h=0.23690576538146185,A_h=0.4583149409981978,K_h=-1.2940312194832198,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.126)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.126)"""), +) + +entry( + index = 601, + label = "CCC(C)=O + [H] <=> [H][H] + C[CH]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1297197977656522,B_g=-0.002441042758587375,E_g=-0.23105605931133352,L_g=0.14114065247399799,A_g=0.06984461082228381,K_g=0.818079194769823,S_h=-0.06635531246466343,B_h=0.14527503120025406,E_h=-0.004302979277149517,L_h=0.16851991584734285,A_h=-0.05133520251767984,K_h=-0.4252105893532111,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.15)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.15)"""), +) + +entry( + index = 602, + label = "CCC(C)=O + [H] <=> [H][H] + [CH2]C(=O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10110168686617742,B_g=-0.001532065875509794,E_g=-0.1818027070742507,L_g=0.12458847665150459,A_g=0.14839780662114962,K_g=0.966865515703901,S_h=-0.014140454898843986,B_h=0.11279376854769953,E_h=0.009060446995837825,L_h=0.16387973546840648,A_h=0.10641626944868746,K_h=-0.22772070058713756,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.239, MAE_h(kcal/mol): 0.147)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.239, MAE_h(kcal/mol): 0.147)"""), +) + +entry( + index = 603, + label = "CCC(C)=O + [H] <=> [H][H] + [CH2]CC(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.003899804046752203,B_g=0.10732524633176503,E_g=-0.24916962284427469,L_g=0.1252188961026713,A_g=0.021031086109270805,K_g=1.083383157288725,S_h=0.05777867574530238,B_h=0.3268138417600629,E_h=0.007638338001345481,L_h=0.19593583151436023,A_h=-0.258281383051254,K_h=-0.16304406317267386,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.382, MAE_h(kcal/mol): 0.22699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.382, MAE_h(kcal/mol): 0.22699999999999998)"""), +) + +entry( + index = 604, + label = "CCC(C)=O + [OH] <=> O + C[CH]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.01507875361685955,B_g=-2.4383964629842216,E_g=0.5463904026931747,L_g=0.17371721109010096,A_g=0.9706700237871048,K_g=0.14182971559504062,S_h=0.49818530605512495,B_h=-5.056792340194009,E_h=0.7157459908362502,L_h=0.39098467752184635,A_h=1.9671652536958408,K_h=-1.6418101732239427,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.316, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.809, MAE_h(kcal/mol): 0.611)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.316, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.809, MAE_h(kcal/mol): 0.611)"""), +) + +entry( + index = 605, + label = "CCC(C)=O + [OH] <=> O + [CH2]C(=O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07280611615102045,B_g=-2.3846935222953,E_g=0.5715485370699671,L_g=0.19322356178259645,A_g=0.5582877372192627,K_g=0.18452963772348346,S_h=0.41213305097086905,B_h=-4.908607116876159,E_h=0.741146030351281,L_h=0.4044727215933201,A_h=1.3941506248789746,K_h=-1.5240243622780512,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.42, MAE_g(kcal/mol): 0.32, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8109999999999999, MAE_h(kcal/mol): 0.607)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.42, MAE_g(kcal/mol): 0.32, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8109999999999999, MAE_h(kcal/mol): 0.607)"""), +) + +entry( + index = 606, + label = "CCC(C)=O + [OH] <=> O + [CH2]CC(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.021866758405003427,B_g=-2.1721835235822424,E_g=0.898391700664968,L_g=0.08663869178301557,A_g=0.6769825250482321,K_g=0.48807660346025405,S_h=0.5054717820372145,B_h=-4.819116876645424,E_h=1.0506526590391974,L_h=0.3245487300111034,A_h=1.760944788576982,K_h=-1.2591822186594228,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5, MAE_g(kcal/mol): 0.389, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.887, MAE_h(kcal/mol): 0.677)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5, MAE_g(kcal/mol): 0.389, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.887, MAE_h(kcal/mol): 0.677)"""), +) + +entry( + index = 607, + label = "CCC(C)=O + [O]O <=> OO + [CH2]C(=O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0031081145034265677,B_g=-2.7141096769061086,E_g=0.05390086307475366,L_g=0.20018016712163378,A_g=-0.6532978128770734,K_g=-0.9254410933952607,S_h=0.32127934541551795,B_h=-3.2028900044048747,E_h=0.3547282286210261,L_h=0.1510294413068339,A_h=-0.6844009492875426,K_h=-2.2373073189795107,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5429999999999999, MAE_g(kcal/mol): 0.445, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.784, MAE_h(kcal/mol): 0.626)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5429999999999999, MAE_g(kcal/mol): 0.445, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.784, MAE_h(kcal/mol): 0.626)"""), +) + +entry( + index = 608, + label = "CCC(C)=O + [O][O] <=> [O]O + C[CH]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.23451603583401592,B_g=0.26142614984835305,E_g=-0.2929031396542815,L_g=0.057221560881480636,A_g=0.14112599155652897,K_g=0.6292099254755176,S_h=0.24141399750317727,B_h=0.5886871495912201,E_h=-0.003665229367248311,L_h=0.17159137805709693,A_h=-0.26817017188409,K_h=-0.4596637454053452,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.439, MAE_h(kcal/mol): 0.262)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.439, MAE_h(kcal/mol): 0.262)"""), +) + +entry( + index = 609, + label = "CCC(C)=O + [O][O] <=> [O]O + [CH2]C(=O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3916077665142786,B_g=0.4135918122590339,E_g=-0.28172419008417415,L_g=0.010211329017153796,A_g=0.09950364686205715,K_g=0.6462825638681602,S_h=0.4120230940898516,B_h=0.813915494208629,E_h=0.004317640194618511,L_h=0.12681693610679157,A_h=-0.44201933123141174,K_h=-0.4475464971172223,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46799999999999997, MAE_h(kcal/mol): 0.28)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46799999999999997, MAE_h(kcal/mol): 0.28)"""), +) + +entry( + index = 610, + label = "CCC(C)=O + [O][O] <=> [O]O + [CH2]CC(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.42233704952928836,B_g=0.35734520238924133,E_g=-0.32701176414589433,L_g=0.03513488871444231,A_g=-0.007850921304645882,K_g=0.734328703728199,S_h=0.39286860541661195,B_h=0.8177786459617086,E_h=0.02333285015190275,L_h=0.1816780892757643,A_h=-0.7256934233389621,K_h=-0.39660713937120523,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.564, MAE_h(kcal/mol): 0.34)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.564, MAE_h(kcal/mol): 0.34)"""), +) + +entry( + index = 611, + label = "CCC(C)=O + [O] <=> [OH] + C[CH]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.29451584057587077,B_g=0.30031423343485764,E_g=-0.3296507292903131,L_g=0.07233696679201267,A_g=-0.18656017479293904,K_g=1.0085831563619212,S_h=0.3271876951555222,B_h=0.7028223920873328,E_h=0.07526181982707683,L_h=0.11796907241425413,A_h=-1.0112587738000125,K_h=0.04569807975085194,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.371, MAE_h(kcal/mol): 0.23)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.371, MAE_h(kcal/mol): 0.23)"""), +) + +entry( + index = 612, + label = "CCC(C)=O + [O] <=> [OH] + [CH2]C(=O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12417797096237278,B_g=0.42070968769023015,E_g=-0.38267193731692717,L_g=0.11432583442320932,A_g=-0.33928295206744163,K_g=0.7924885633276952,S_h=0.12348157738259559,B_h=0.9324270205692358,E_h=0.026470286490267305,L_h=0.12927997024158241,A_h=-1.1090470933181973,K_h=-0.12252861774711103,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.22)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.22)"""), +) + +entry( + index = 613, + label = "CCC(C)=O + [O] <=> [OH] + [CH2]CC(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8350052239877757,B_g=0.5720396778051784,E_g=-0.0247402982289261,L_g=-0.13145711648572792,A_g=0.08415366627202123,K_g=2.900002779954209,S_h=0.9375876635183213,B_h=0.9544257272314602,E_h=0.29303508791150246,L_h=-0.07693316441854205,A_h=-0.6479612389183599,K_h=2.081439774907909,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.162, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.228)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.162, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.228)"""), +) + +entry( + index = 614, + label = "CCC(C)O + C[CH2] <=> CC + CCC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2866355974362869,B_g=-1.6358578407315318,E_g=0.060784163826446,L_g=0.23848181400937862,A_g=-0.016933359676687198,K_g=-0.3829285033726346,S_h=0.04047879313189035,B_h=-3.6537132165764175,E_h=0.25363387221358313,L_h=0.40600478746882995,A_h=0.2569252481853721,K_h=-2.04931037427461,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21100000000000002, MAE_g(kcal/mol): 0.159, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.51, MAE_h(kcal/mol): 0.384)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21100000000000002, MAE_g(kcal/mol): 0.159, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.51, MAE_h(kcal/mol): 0.384)"""), +) + +entry( + index = 615, + label = "CCC(C)O + C[CH2] <=> CC + CC[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.44908589345146654,B_g=-0.44635896280223386,E_g=-0.32556033331646395,L_g=0.042311407815514505,A_g=-0.2703473181282354,K_g=-0.09039188665507784,S_h=1.1832093443351,B_h=-0.6383876598111073,E_h=-0.02463034134790865,L_h=-0.07361979707054957,A_h=-0.5236659806162351,K_h=-1.1709528173310215,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.182, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.461, MAE_h(kcal/mol): 0.36700000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.182, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.461, MAE_h(kcal/mol): 0.36700000000000005)"""), +) + +entry( + index = 616, + label = "CCC(C)O + C[O] <=> CO + CCC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6850753514911163,B_g=-1.7629020210590927,E_g=-0.23589416207610128,L_g=0.43909447819634767,A_g=-0.4238837763222672,K_g=-1.0582909970405427,S_h=-0.4001330900224981,B_h=-3.726064844285899,E_h=-0.08750368591368618,L_h=0.5764819357982833,A_h=-0.302667310688631,K_h=-2.8181801995597575,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.217, MAE_g(kcal/mol): 0.172, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.535, MAE_h(kcal/mol): 0.41)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.217, MAE_g(kcal/mol): 0.172, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.535, MAE_h(kcal/mol): 0.41)"""), +) + +entry( + index = 617, + label = "CCC(C)O + C[O] <=> CO + CC[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2021227386862754,B_g=1.0479110674724956,E_g=-0.36584853452125743,L_g=0.017116621145049613,A_g=-1.3560395699183267,K_g=0.5040936557951292,S_h=0.43974688902371784,B_h=0.8472984032855266,E_h=0.044290631673828594,L_h=-0.12060803755867291,A_h=-1.3819307501685687,K_h=-0.46461913550986483,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.703, MAE_g(kcal/mol): 0.452, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.603, MAE_h(kcal/mol): 0.469)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.703, MAE_g(kcal/mol): 0.452, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.603, MAE_h(kcal/mol): 0.469)"""), +) + +entry( + index = 618, + label = "CCC(C)O + C[O] <=> CO + [CH2]C(O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7202835447929036,B_g=-1.5355405129499455,E_g=-0.20366946547925416,L_g=0.3403238772077402,A_g=0.12482305133100847,K_g=-0.5124650396699243,S_h=-0.36788640204944756,B_h=-3.6640345024745877,E_h=-0.18430239350271405,L_h=0.5383195676264939,A_h=1.129704326032009,K_h=-2.223745970320692,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.556, MAE_h(kcal/mol): 0.413)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.556, MAE_h(kcal/mol): 0.413)"""), +) + +entry( + index = 619, + label = "CCC(C)O + [CH2]O <=> CO + CCC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1698019353097053,B_g=0.7180404244201476,E_g=0.16006789692646825,L_g=0.1927397515061197,A_g=-0.7152695110185079,K_g=0.2002021584978372,S_h=-0.950701854194336,B_h=-1.1726168314637522,E_h=0.4556393235601065,L_h=0.36806966351780995,A_h=0.17895848908526604,K_h=-1.4034969597654576,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.823, MAE_g(kcal/mol): 0.513, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9079999999999999, MAE_h(kcal/mol): 0.6409999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.823, MAE_g(kcal/mol): 0.513, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9079999999999999, MAE_h(kcal/mol): 0.6409999999999999)"""), +) + +entry( + index = 620, + label = "CCC(C)O + [CH2]O <=> CO + CC[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.32182179936187066,B_g=-2.066690891934102,E_g=0.08883049894463006,L_g=0.3960207026724455,A_g=-0.3259488476293923,K_g=-1.1784958593688186,S_h=0.27770709869767,B_h=-4.495257209755364,E_h=0.1599212877517783,L_h=0.4771395590283852,A_h=0.056642454641455404,K_h=-2.9513892956830303,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5379999999999999, MAE_g(kcal/mol): 0.40299999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.935, MAE_h(kcal/mol): 0.727)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5379999999999999, MAE_g(kcal/mol): 0.40299999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.935, MAE_h(kcal/mol): 0.727)"""), +) + +entry( + index = 621, + label = "CCC(C)O + [CH2]O <=> CO + [CH2]C(O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23161317417515528,B_g=-0.48309189152079635,E_g=-0.08718114572936832,L_g=0.10074982484692158,A_g=0.953890603743842,K_g=0.20080325611406596,S_h=0.17495605861623087,B_h=-1.185987588195474,E_h=0.13641250659024765,L_h=0.08839800187929477,A_h=1.8681160952753224,K_h=-0.8872274120123296,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.294, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.313, MAE_h(kcal/mol): 0.255)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.294, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.313, MAE_h(kcal/mol): 0.255)"""), +) + +entry( + index = 622, + label = "CCC(C)O + [CH2]O <=> CO + [CH2]CC(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.389635873114699,B_g=-0.08111152589720512,E_g=-0.6122765657988304,L_g=0.19805433408862977,A_g=-0.8965077727702024,K_g=0.2497633900017689,S_h=0.4162820906145942,B_h=-1.3711623062875933,E_h=-0.4285679394536105,L_h=0.16849792447113934,A_h=-0.29652438626912286,K_h=-0.9357697097521663,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.2990000000000002, MAE_g(kcal/mol): 0.847, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.226, MAE_h(kcal/mol): 0.898)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.2990000000000002, MAE_g(kcal/mol): 0.847, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.226, MAE_h(kcal/mol): 0.898)"""), +) + +entry( + index = 623, + label = "CCC(C)O + [CH3] <=> C + CCC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2760284236474703,B_g=-1.7449057448659033,E_g=-0.035017601374690364,L_g=0.2504671140402806,A_g=0.4082552383003204,K_g=0.025048177495774957,S_h=0.22047087689872039,B_h=-4.032771237737237,E_h=-0.07601685707672998,L_h=0.4212154893429105,A_h=1.0846513266497926,K_h=-1.572508016348012,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.214, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.524, MAE_h(kcal/mol): 0.389)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.214, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.524, MAE_h(kcal/mol): 0.389)"""), +) + +entry( + index = 624, + label = "CCC(C)O + [CH3] <=> C + CC[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.33506793829510606,B_g=-0.3217118424808532,E_g=-0.39992050671919777,L_g=0.08998138096594603,A_g=-0.21212881485886326,K_g=0.24555570668816784,S_h=0.8498347420076625,B_h=-0.3626451240542824,E_h=-0.10901125184069925,L_h=0.005299921665041058,A_h=-0.646561121300071,K_h=-0.7534978533189078,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14800000000000002, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33399999999999996, MAE_h(kcal/mol): 0.256)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14800000000000002, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33399999999999996, MAE_h(kcal/mol): 0.256)"""), +) + +entry( + index = 625, + label = "CCC(C)O + [CH3] <=> C + C[CH]C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24559968944057484,B_g=0.35452297577646014,E_g=-0.20281913226605255,L_g=0.12602524656346595,A_g=-0.6309179223606551,K_g=0.2338562945479112,S_h=-0.3413354805131007,B_h=0.7023165904346523,E_h=0.15241489800765376,L_h=0.1011310087011154,A_h=-1.2137700267992162,K_h=-0.7044350930089219,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.293, MAE_h(kcal/mol): 0.204)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.293, MAE_h(kcal/mol): 0.204)"""), +) + +entry( + index = 626, + label = "CCC(C)O + [CH3] <=> C + [CH2]C(O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.31107534685709864,B_g=0.18238914377301046,E_g=-0.17694994339201398,L_g=0.1455975713845719,A_g=0.17993344009695408,K_g=0.30784994501392016,S_h=-0.4723234476398209,B_h=0.4409197624212373,E_h=0.078113368274796,L_h=0.20621313466012448,A_h=0.08128012644809854,K_h=-0.7252316044386888,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.253, MAE_h(kcal/mol): 0.179)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.253, MAE_h(kcal/mol): 0.179)"""), +) + +entry( + index = 627, + label = "CCC(C)O + [CH3] <=> C + [CH2]CC(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21210682348265975,B_g=-0.5576206654744236,E_g=-0.2417438681462296,L_g=0.10129960925200883,A_g=0.2282411631572868,K_g=0.3307063153480806,S_h=0.6815933835922304,B_h=-0.9112053425328681,E_h=0.027027401354089046,L_h=0.0612093304330468,A_h=0.34994876952613424,K_h=-0.690250655357671,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10800000000000001, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.257, MAE_h(kcal/mol): 0.19399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10800000000000001, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.257, MAE_h(kcal/mol): 0.19399999999999998)"""), +) + +entry( + index = 628, + label = "CCC(C)O + [CH]=O <=> C=O + CC[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3006880868303169,B_g=-1.6904184450923903,E_g=-0.33167393590103417,L_g=0.3645657042427205,A_g=0.05436268197502695,K_g=-0.6025270556819499,S_h=0.0707829095402994,B_h=-3.457249592033173,E_h=-0.19455037481354037,L_h=0.5126996143494283,A_h=-0.06384829557746557,K_h=-2.1679611793511726,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.153, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48100000000000004, MAE_h(kcal/mol): 0.37200000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.153, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48100000000000004, MAE_h(kcal/mol): 0.37200000000000005)"""), +) + +entry( + index = 629, + label = "CCC(C)O + [CH]=O <=> C=O + C[CH]C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05287459885192414,B_g=0.16860055089342232,E_g=-0.1275793038151792,L_g=0.06425147080786289,A_g=0.666118785203708,K_g=0.5777134528656788,S_h=-0.12113583058755668,B_h=0.21084598458032633,E_h=0.07827463836695493,L_h=0.14400686183918615,A_h=0.827938661767721,K_h=-0.3202677421101574,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.14800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.14800000000000002)"""), +) + +entry( + index = 630, + label = "CCC(C)O + [CH]=O <=> C=O + [CH2]C(O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.035442767981291166,B_g=0.3048737787677145,E_g=-0.1087473553262574,L_g=0.03431387733617869,A_g=0.8173681402725769,K_g=0.8901229432124559,S_h=-0.033617483756401514,B_h=0.4053963593938667,E_h=0.09668142024927595,L_h=0.14265072697330428,A_h=1.027708323200223,K_h=0.06334982438351981,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.187)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.187)"""), +) + +entry( + index = 631, + label = "CCC(C)O + [CH]=O <=> C=O + [CH2]CC(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.121539005817954,B_g=-1.8375407518937372,E_g=-0.025180125752995896,L_g=0.23379765087803528,A_g=1.2249123240756512,K_g=0.24219835658776842,S_h=0.3366953001341644,B_h=-4.160130627790382,E_h=-0.07135468532159012,L_h=0.48312121335573444,A_h=2.466127588376822,K_h=-1.3320396480215846,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.244, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.534, MAE_h(kcal/mol): 0.39)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.244, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.534, MAE_h(kcal/mol): 0.39)"""), +) + +entry( + index = 632, + label = "CCC(C)O + [H] <=> [H][H] + CCC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4485874222575208,B_g=-1.540877086908659,E_g=-0.1379958856768989,L_g=0.36084916166433073,A_g=-0.44440906077885767,K_g=-0.009426969932562656,S_h=-0.16415096244158286,B_h=-3.394522856642085,E_h=0.04547816598881704,L_h=0.5365162747778077,A_h=-0.5159323466513412,K_h=-1.9856966533766485,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.536, MAE_h(kcal/mol): 0.42)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.536, MAE_h(kcal/mol): 0.42)"""), +) + +entry( + index = 633, + label = "CCC(C)O + [H] <=> [H][H] + CC[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11935452911507399,B_g=1.2256453699491008,E_g=-0.3713170567371919,L_g=0.06020505758642075,A_g=-0.9678331362568545,K_g=1.3022340028071213,S_h=0.06914088678377214,B_h=2.1184366001409134,E_h=0.05673042014626936,L_h=0.0338520584359054,A_h=-2.0971342870584664,K_h=0.364602356536393,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.205, MAE_g(kcal/mol): 0.153, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.579, MAE_h(kcal/mol): 0.406)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.205, MAE_g(kcal/mol): 0.153, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.579, MAE_h(kcal/mol): 0.406)"""), +) + +entry( + index = 634, + label = "CCC(C)O + [H] <=> [H][H] + C[CH]C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10676080100920882,B_g=-0.8630882113996323,E_g=-0.2794957306288872,L_g=0.1928790302220751,A_g=0.1356134865881875,K_g=0.6733099652222493,S_h=0.4635708799108319,B_h=-1.5584335355777785,E_h=-0.07447013028375118,L_h=0.2805952994390617,A_h=0.03266452412091695,K_h=-0.7885814288222086,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35700000000000004, MAE_h(kcal/mol): 0.281)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35700000000000004, MAE_h(kcal/mol): 0.281)"""), +) + +entry( + index = 635, + label = "CCC(C)O + [H] <=> [H][H] + [CH2]C(O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2183010611133094,B_g=0.575103809556198,E_g=-0.21564010459268712,L_g=0.11824762984616499,A_g=0.03787648028114405,K_g=1.157882609407414,S_h=-0.3340416740722766,B_h=1.039224473872117,E_h=0.009646883694597555,L_h=0.1912443379242824,A_h=-0.027511211630565822,K_h=-0.004171031019928577,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.361, MAE_h(kcal/mol): 0.233)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.361, MAE_h(kcal/mol): 0.233)"""), +) + +entry( + index = 636, + label = "CCC(C)O + [OH] <=> O + CCC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5712626491793218,B_g=-2.9281370805772067,E_g=0.014543630129241298,L_g=0.4692446549713323,A_g=-0.20125041409687028,K_g=-0.989567946404637,S_h=-0.28407726733794764,B_h=-5.472348715393887,E_h=0.2739099210732008,L_h=0.6237267423421142,A_h=-0.022387220975152684,K_h=-2.9410166965737177,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.268, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7859999999999999, MAE_h(kcal/mol): 0.596)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.268, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7859999999999999, MAE_h(kcal/mol): 0.596)"""), +) + +entry( + index = 637, + label = "CCC(C)O + [OH] <=> O + CC[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8577736288171223,B_g=-2.650855148486137,E_g=0.21031819155144257,L_g=0.10302959751335003,A_g=1.3140726936633336,K_g=-0.033808075683498424,S_h=1.8839205643068975,B_h=-4.721871011073592,E_h=0.7733560660306591,L_h=0.05104198416829998,A_h=1.5998066446752772,K_h=-1.4121542315308984,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.469, MAE_g(kcal/mol): 0.318, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.96, MAE_h(kcal/mol): 0.648)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.469, MAE_g(kcal/mol): 0.318, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.96, MAE_h(kcal/mol): 0.648)"""), +) + +entry( + index = 638, + label = "CCC(C)O + [OH] <=> O + C[CH]C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.011259584616186811,B_g=-2.739854247981661,E_g=0.20670427539533576,L_g=0.26470286490267303,A_g=0.8837747659483819,K_g=-0.16464210317679412,S_h=0.554571194640873,B_h=-5.542164004381234,E_h=0.30345900023195665,L_h=0.42011592053273594,A_h=1.9018655272889453,K_h=-1.7994736796854962,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.359, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.5770000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.359, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.5770000000000001)"""), +) + +entry( + index = 639, + label = "CCC(C)O + [OH] <=> O + [CH2]C(O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20798710567387269,B_g=-0.10440039329670088,E_g=0.9825453669369892,L_g=-0.17741909275102177,A_g=0.5574154126298576,K_g=1.4392842593072703,S_h=0.3660757787420268,B_h=-0.577200320754264,E_h=1.2984368251826524,L_h=-0.16233300867542771,A_h=0.6398170992643342,K_h=0.670561043196813,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.379, MAE_h(kcal/mol): 0.306)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.379, MAE_h(kcal/mol): 0.306)"""), +) + +entry( + index = 640, + label = "CCC(C)O + [OH] <=> O + [CH2]CC(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4736795825057027,B_g=-1.2317076593225293,E_g=0.8252996966233022,L_g=-0.13076072290595073,A_g=0.8448500300682047,K_g=1.2253961343521278,S_h=1.2329611677661283,B_h=-2.825679258845147,E_h=0.996399933945188,L_h=-0.0698739326572218,A_h=1.5066804969122323,K_h=0.15502454131713458,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41200000000000003, MAE_g(kcal/mol): 0.31, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.603, MAE_h(kcal/mol): 0.46299999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41200000000000003, MAE_g(kcal/mol): 0.31, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.603, MAE_h(kcal/mol): 0.46299999999999997)"""), +) + +entry( + index = 641, + label = "CCC(C)O + [O]O <=> OO + CCC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.18090106064990766,B_g=-3.2536387702237946,E_g=-0.1792736988108494,L_g=0.37157362279289924,A_g=-0.3450666840089595,K_g=-1.3569265554252006,S_h=0.639003418344805,B_h=-5.366108376954827,E_h=0.08468145930090498,L_h=0.4592752310924169,A_h=-0.35483085504330897,K_h=-3.1793738927846094,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.397, MAE_g(kcal/mol): 0.301, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.813, MAE_h(kcal/mol): 0.605)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.397, MAE_g(kcal/mol): 0.301, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.813, MAE_h(kcal/mol): 0.605)"""), +) + +entry( + index = 642, + label = "CCC(C)O + [O]O <=> OO + [CH2]CC(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1406340400051436,B_g=-0.1490795392834578,E_g=1.1936845698666954,L_g=0.31949071348430075,A_g=-0.6282056526288915,K_g=0.052075578849863996,S_h=-1.2860410194626182,B_h=-0.16438553712108675,E_h=1.411531142538466,L_h=0.3479182324566787,A_h=-0.7457642193540138,K_h=-0.8372630052780008,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.4769999999999999, MAE_g(kcal/mol): 1.02, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.506, MAE_h(kcal/mol): 1.03)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.4769999999999999, MAE_g(kcal/mol): 1.02, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.506, MAE_h(kcal/mol): 1.03)"""), +) + +entry( + index = 643, + label = "CCC(C)O + [O][O] <=> [O]O + CCC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21410070825844285,B_g=-1.4380820640748129,E_g=-0.281027796504397,L_g=0.3373037282091275,A_g=-0.21816911285608848,K_g=-0.3641478680948542,S_h=0.025854527956569583,B_h=-3.145221285540589,E_h=-0.04920203902594133,L_h=0.5791868750713127,A_h=-0.3494942810845954,K_h=-2.0567947726425313,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.2, MAE_g(kcal/mol): 0.149, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.585, MAE_h(kcal/mol): 0.45)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.2, MAE_g(kcal/mol): 0.149, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.585, MAE_h(kcal/mol): 0.45)"""), +) + +entry( + index = 644, + label = "CCC(C)O + [O][O] <=> [O]O + CC[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.31524637787702725,B_g=-0.8232984813887847,E_g=-0.39838111038495344,L_g=0.21451854440630916,A_g=-0.7984482262788412,K_g=0.08566374077132752,S_h=0.6286308192354924,B_h=-1.6789169553379648,E_h=0.04064006322404927,L_h=0.37950517914362464,A_h=-1.8825717598997502,K_h=-1.5131532919747928,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.174, MAE_g(kcal/mol): 0.135, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.701, MAE_h(kcal/mol): 0.523)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.174, MAE_g(kcal/mol): 0.135, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.701, MAE_h(kcal/mol): 0.523)"""), +) + +entry( + index = 645, + label = "CCC(C)O + [O][O] <=> [O]O + C[CH]C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.26252571865852753,B_g=-1.4074554074820858,E_g=-0.163857744092203,L_g=0.1716206998920349,A_g=0.42339996604579033,K_g=0.32581689937217134,S_h=0.6278391296921666,B_h=-3.3056557054037827,E_h=-0.08663869178301557,L_h=0.4770296021473677,A_h=0.6808823290949843,K_h=-1.4043472929786593,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.585, MAE_h(kcal/mol): 0.451)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.585, MAE_h(kcal/mol): 0.451)"""), +) + +entry( + index = 646, + label = "CCC(C)O + [O][O] <=> [O]O + [CH2]C(O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6519270170937225,B_g=0.9714470524129614,E_g=-0.1213117615971846,L_g=-0.11528612451742837,A_g=-0.532609140272321,K_g=1.3252443127747062,S_h=0.70541004402061,B_h=1.5886130341877012,E_h=0.2339369295939907,L_h=-0.02534872630388932,A_h=-1.6472640345224083,K_h=0.4570394411783954,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.124, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.612, MAE_h(kcal/mol): 0.4)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.124, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.612, MAE_h(kcal/mol): 0.4)"""), +) + +entry( + index = 647, + label = "CCC(C)O + [O] <=> [OH] + CCC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17532991201169024,B_g=-1.3381899028998274,E_g=-0.06872305063590584,L_g=0.29809310443830517,A_g=-0.7665753917012497,K_g=0.1625822442724006,S_h=0.07307734312419682,B_h=-2.9793256739201963,E_h=0.22630592205137973,L_h=0.46543281642939405,A_h=-1.103827806699236,K_h=-1.5446156208632522,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.215, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5589999999999999, MAE_h(kcal/mol): 0.445)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.215, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5589999999999999, MAE_h(kcal/mol): 0.445)"""), +) + +entry( + index = 648, + label = "CCC(C)O + [O] <=> [OH] + CC[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6869079661747405,B_g=1.7834566273506214,E_g=-0.28461239082556583,L_g=-0.15759020187420839,A_g=-0.632581936493386,K_g=1.7957058238959651,S_h=0.8326228248990643,B_h=2.714138998741047,E_h=0.03804508083203747,L_h=-0.1992565293210872,A_h=-1.8734599996927708,K_h=1.2275879415137425,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.223, MAE_g(kcal/mol): 0.191, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.522, MAE_h(kcal/mol): 0.414)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.223, MAE_g(kcal/mol): 0.191, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.522, MAE_h(kcal/mol): 0.414)"""), +) + +entry( + index = 649, + label = "CCC(C)O + [O] <=> [OH] + C[CH]C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.26712191628505694,B_g=-1.4476703040995345,E_g=-0.11067526597343,L_g=0.16890843016027116,A_g=0.3683775427846588,K_g=0.6874430896623588,S_h=0.7336909538182979,B_h=-3.418698709548455,E_h=-0.062118307316124374,L_h=0.3785522195081401,A_h=0.6032747624728686,K_h=-0.8334511667360625,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.253, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.534, MAE_h(kcal/mol): 0.39)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.253, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.534, MAE_h(kcal/mol): 0.39)"""), +) + +entry( + index = 650, + label = "CCC(C)O + [O] <=> [OH] + [CH2]C(O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.14693904533298477,B_g=-1.355174575787656,E_g=-0.13932269870784278,L_g=0.21098526329628176,A_g=0.07037240385116757,K_g=0.5407532799263468,S_h=0.5732931862487772,B_h=-3.19778067466693,E_h=-0.02249717785617013,L_h=0.403747006178605,A_h=0.06305660603413994,K_h=-0.911659830974407,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.513, MAE_h(kcal/mol): 0.384)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.513, MAE_h(kcal/mol): 0.384)"""), +) + +entry( + index = 651, + label = "CCC(C)O + [O] <=> [OH] + [CH2]CC(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9614116544054354,B_g=-0.9124955032701394,E_g=0.05932540253828116,L_g=-0.038536221567248743,A_g=0.14760611707782398,K_g=1.3535985271597393,S_h=1.5545630533659642,B_h=-2.1832378553538634,E_h=0.3063618618908173,L_h=0.06714700200798907,A_h=-0.5332029074298154,K_h=0.3041773851879373,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.21, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.451, MAE_h(kcal/mol): 0.35700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.21, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.451, MAE_h(kcal/mol): 0.35700000000000004)"""), +) + +entry( + index = 652, + label = "CCC(C)O[O] + C=O <=> CCC(C)OO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6634358373068823,B_g=0.044862407455119324,E_g=-0.5810781334248127,L_g=0.32638134469472757,A_g=0.08410968351961425,K_g=-0.8916770004641691,S_h=-0.6921345832524366,B_h=0.4033365004894731,E_h=-0.3966364612061432,L_h=0.3010692706845108,A_h=0.36226394020008856,K_h=-1.86822605215634,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.165, MAE_g(kcal/mol): 0.13, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.248, MAE_h(kcal/mol): 0.198)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.165, MAE_g(kcal/mol): 0.13, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.248, MAE_h(kcal/mol): 0.198)"""), +) + +entry( + index = 653, + label = "CCC(C)O[O] + CC=O <=> CCC(C)OO + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5787470475472428,B_g=0.12506495646924687,E_g=-0.619694990038141,L_g=0.30758604849947824,A_g=0.022050019873365842,K_g=-0.9694751590133818,S_h=-0.6255227047320658,B_h=0.5052298768989761,E_h=-0.3911606085314743,L_h=0.29903873361505523,A_h=0.13088534070443716,K_h=-1.932184304614823,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.165, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.278, MAE_h(kcal/mol): 0.223)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.165, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.278, MAE_h(kcal/mol): 0.223)"""), +) + +entry( + index = 654, + label = "CCC(CO)O[O] + OO <=> CCC(CO)OO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6557901688468023,B_g=-1.340059169877124,E_g=0.04607193314631127,L_g=0.30911811437498804,A_g=-0.6741236461417784,K_g=-0.5091443418631975,S_h=-0.257159822864876,B_h=-3.7842540257203328,E_h=0.26635221811793475,L_h=0.42551113816132535,A_h=-0.05367361885398427,K_h=-2.4719406421532786,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.149, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.555, MAE_h(kcal/mol): 0.42700000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.149, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.555, MAE_h(kcal/mol): 0.42700000000000005)"""), +) + +entry( + index = 655, + label = "CCC(O)CO[O] + OO <=> CCC(O)COO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.46818906891356477,B_g=-1.4251071521147538,E_g=0.32347848303586696,L_g=0.21067005357069846,A_g=-0.8028245101433354,K_g=0.2878964363386204,S_h=0.006524108273701994,B_h=-4.034728470219347,E_h=0.5548277606965804,L_h=0.32182912982060524,A_h=-0.11210470542665683,K_h=-1.6315841832893199,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.214, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.552, MAE_h(kcal/mol): 0.423)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.214, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.552, MAE_h(kcal/mol): 0.423)"""), +) + +entry( + index = 656, + label = "CCC(O)CO[O] + [O]O <=> CCC(O)COO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6476020464403696,B_g=-2.616358009681596,E_g=0.1007058420945146,L_g=0.3630849515783522,A_g=0.6713673936576077,K_g=-1.204555640169954,S_h=-0.4848951843694826,B_h=-3.4928829519415614,E_h=0.2607957303971863,L_h=0.28233994861787187,A_h=1.3752966850138493,K_h=-2.2167453822292478,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.364, MAE_g(kcal/mol): 0.307, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.644, MAE_h(kcal/mol): 0.531)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.364, MAE_g(kcal/mol): 0.307, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.644, MAE_h(kcal/mol): 0.531)"""), +) + +entry( + index = 657, + label = "CCC + CC(=O)O[O] <=> CC(=O)OO + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.38914473237948766,B_g=-0.051921639216439566,E_g=0.22606401691314132,L_g=-0.16442951987349372,A_g=0.4917931460386439,K_g=0.8580668471665021,S_h=0.8483100065908872,B_h=-0.6308519482320448,E_h=0.3072708387738949,L_h=-0.1955546476601664,A_h=0.4421879317823052,K_h=0.31466727163700203,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.353, MAE_h(kcal/mol): 0.282)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.353, MAE_h(kcal/mol): 0.282)"""), +) + +entry( + index = 658, + label = "CCC + CC(=O)O[O] <=> CC(=O)OO + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5100166664526025,B_g=0.0436088990115204,E_g=0.7241980097571248,L_g=-0.34925237594635705,A_g=-0.05291858160433112,K_g=1.3515386682553456,S_h=0.955913810354563,B_h=-0.5250147850233826,E_h=0.765886328580207,L_h=-0.3349139986616817,A_h=-0.19166217407214867,K_h=0.658634386835787,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.415, MAE_g(kcal/mol): 0.297, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45, MAE_h(kcal/mol): 0.34700000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.415, MAE_g(kcal/mol): 0.297, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45, MAE_h(kcal/mol): 0.34700000000000003)"""), +) + +entry( + index = 659, + label = "CCC + C[O] <=> CO + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.02931450447925199,B_g=-0.22963395031684117,E_g=0.04673900489115046,L_g=0.0018546060598276454,A_g=1.0409398012159894,K_g=0.6743508903625477,S_h=0.18019000615266148,B_h=-0.5161229385784382,E_h=0.1223966694898901,L_h=0.04176895386916175,A_h=1.727202687022094,K_h=-0.1891771485611543,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21600000000000003, MAE_h(kcal/mol): 0.175)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21600000000000003, MAE_h(kcal/mol): 0.175)"""), +) + +entry( + index = 660, + label = "CCC + C[O] <=> CO + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04458385002320846,B_g=-0.22226683928867205,E_g=-0.014221089944923448,L_g=0.037920463033551025,A_g=0.8797356831856741,K_g=0.5231748398810239,S_h=0.09207056170527757,B_h=-0.462332032384702,E_h=0.06454468915724276,L_h=0.0794401813057399,A_h=1.4733708924226794,K_h=-0.4001330900224981,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.142, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.147)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.142, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.147)"""), +) + +entry( + index = 661, + label = "CCC + [CH2]C=C <=> C=CC + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06703704512697162,B_g=-0.16019984518368918,E_g=-0.19090713682249552,L_g=0.05257405004380978,A_g=0.49550968861703365,K_g=0.09609498355051622,S_h=0.18585645075442736,B_h=-0.1970720526182072,E_h=-0.01703598609897015,L_h=0.11155492102156958,A_h=0.35432505339062875,K_h=-0.9963192988991084,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.098)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.098)"""), +) + +entry( + index = 662, + label = "CCC + [CH2]C=C <=> C=CC + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07213904440618125,B_g=-0.15276676002690961,E_g=-0.21957656093311184,L_g=0.0640242265870935,A_g=0.492474878700952,K_g=0.1612041180303152,S_h=0.1753372424704247,B_h=-0.15325057030338637,E_h=-0.027855743191087162,L_h=0.13713089154622832,A_h=0.3347967113219297,K_h=-0.9247300388980144,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.188, MAE_h(kcal/mol): 0.11800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.188, MAE_h(kcal/mol): 0.11800000000000001)"""), +) + +entry( + index = 663, + label = "CCC + [OH] <=> O + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6730167468728694,B_g=-1.953735853294243,E_g=0.37545143546344795,L_g=-0.03679890284717304,A_g=1.694655450240929,K_g=0.9131259227213062,S_h=1.3158100123834093,B_h=-3.508394202623756,E_h=0.5655302304489455,L_h=-0.010064719842463862,A_h=2.379283643749241,K_h=-0.15465801838040977,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39799999999999996, MAE_g(kcal/mol): 0.292, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.469)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39799999999999996, MAE_g(kcal/mol): 0.292, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.469)"""), +) + +entry( + index = 664, + label = "CCC + [OH] <=> O + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2713076082224545,B_g=-1.29970499454372,E_g=0.5148694301348392,L_g=-0.037979106703427,A_g=1.1939044836287303,K_g=0.9753102041660411,S_h=0.4906789163110004,B_h=-2.2707122194326117,E_h=0.7260599462756869,L_h=0.02422716611751134,A_h=1.9259387537730321,K_h=-0.06804864843233215,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.327, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.488, MAE_h(kcal/mol): 0.402)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.327, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.488, MAE_h(kcal/mol): 0.402)"""), +) + +entry( + index = 665, + label = "CCC + [O]OC=O <=> O=COO + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4028746815891998,B_g=0.5178749182159829,E_g=0.4066205460025276,L_g=-0.36524010644629423,A_g=-0.996062732843401,K_g=2.0605186456796556,S_h=0.8098764114459214,B_h=-0.03004021989396716,E_h=0.5453861298465487,L_h=-0.3237057272566363,A_h=-1.2305567773012136,K_h=1.333549722520891,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6940000000000001, MAE_g(kcal/mol): 0.529, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.713, MAE_h(kcal/mol): 0.557)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6940000000000001, MAE_g(kcal/mol): 0.529, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.713, MAE_h(kcal/mol): 0.557)"""), +) + +entry( + index = 666, + label = "CCC + [O]OC=O <=> O=COO + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6803545360661005,B_g=-0.15811066444435765,E_g=0.17951560394908778,L_g=-0.20726872071789199,A_g=0.3437838537304226,K_g=1.3082009962170016,S_h=1.054339879782649,B_h=-0.6378305449472856,E_h=0.32633736194232066,L_h=-0.15419619948013646,A_h=0.029395139525331453,K_h=0.5718930686304885,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.278, MAE_g(kcal/mol): 0.213, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.294, MAE_h(kcal/mol): 0.237)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.278, MAE_g(kcal/mol): 0.213, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.294, MAE_h(kcal/mol): 0.237)"""), +) + +entry( + index = 667, + label = "CCC + [O]O <=> OO + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.33421027462317,B_g=-1.7948994734351704,E_g=0.4923502609024656,L_g=-0.06266076126247713,A_g=0.4279888332135853,K_g=0.44903458024032505,S_h=0.7201589269944172,B_h=-2.5787234345386905,E_h=0.5899699798697571,L_h=-0.07109078880714824,A_h=0.43529730057187843,K_h=-0.4852103940950659,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.336, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.519, MAE_h(kcal/mol): 0.41700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.336, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.519, MAE_h(kcal/mol): 0.41700000000000004)"""), +) + +entry( + index = 668, + label = "CCC + [O]O <=> OO + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9133018537309342,B_g=-3.0484885520801726,E_g=0.36244720166845096,L_g=-0.022218620424259265,A_g=0.49532642714867126,K_g=0.16871050777443974,S_h=1.519633417496088,B_h=-4.0287174940570605,E_h=0.6159931083772202,L_h=-0.07156726862489052,A_h=0.3800256417137739,K_h=-0.8583820568920854,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.539, MAE_g(kcal/mol): 0.435, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.752, MAE_h(kcal/mol): 0.586)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.539, MAE_g(kcal/mol): 0.435, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.752, MAE_h(kcal/mol): 0.586)"""), +) + +entry( + index = 669, + label = "CCC + [O][O] <=> [O]O + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6883007533342949,B_g=0.218191104232292,E_g=-0.012117248288122917,L_g=-0.11360011900849415,A_g=0.206235126036328,K_g=1.3864609736664877,S_h=0.7838826047733963,B_h=0.3636933796533154,E_h=0.29536617378907243,L_h=0.03371277971994996,A_h=-0.31241682080551153,K_h=0.3358816192146352,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.149, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.504, MAE_h(kcal/mol): 0.319)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.149, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.504, MAE_h(kcal/mol): 0.319)"""), +) + +entry( + index = 670, + label = "CCC + [O][O] <=> [O]O + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6178403839783132,B_g=0.2212992187357185,E_g=-0.04437126671990805,L_g=-0.08518726095358524,A_g=0.17832073917536484,K_g=1.3344293775690308,S_h=0.6952060454621906,B_h=0.40781541077625055,E_h=0.2627602933380314,L_h=0.06658255668543281,A_h=-0.3077913013440442,K_h=0.29155433524713414,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.514, MAE_h(kcal/mol): 0.325)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.514, MAE_h(kcal/mol): 0.325)"""), +) + +entry( + index = 671, + label = "CCC + [O] <=> [OH] + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8936049111113417,B_g=0.08076699433668379,E_g=0.12615719482068688,L_g=-0.2109925937550163,A_g=0.5263269371368574,K_g=2.0882937538246633,S_h=1.2444919793554916,B_h=-0.13727017026218374,E_h=0.30912544483372256,L_h=-0.18844410268770465,A_h=0.2430413593422355,K_h=1.3961298487372886,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.244, MAE_g(kcal/mol): 0.19, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28800000000000003, MAE_h(kcal/mol): 0.23600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.244, MAE_g(kcal/mol): 0.19, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28800000000000003, MAE_h(kcal/mol): 0.23600000000000002)"""), +) + +entry( + index = 672, + label = "CCC + [O] <=> [OH] + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7029396794270846,B_g=0.14312720679104654,E_g=0.08509929544877129,L_g=-0.14376495670094777,A_g=0.42341462696325943,K_g=1.8848808544011164,S_h=0.9599602235760052,B_h=0.05266934600735823,E_h=0.28203206935102304,L_h=-0.09131552445562442,A_h=0.14722493322363017,K_h=1.1051619501889143,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.153, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.265, MAE_h(kcal/mol): 0.205)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.153, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.265, MAE_h(kcal/mol): 0.205)"""), +) + +entry( + index = 673, + label = "CCC=CO + [CH3] <=> C + C[CH]C=CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5090490458996489,B_g=-0.8519532445819319,E_g=-0.06367969502657216,L_g=0.23947875639727018,A_g=0.3325609214079082,K_g=-0.05165041224326321,S_h=-0.3209641356899346,B_h=-1.7804804611044156,E_h=0.08722512848177531,L_h=0.334166291870763,A_h=0.5615351304386448,K_h=-1.4382360037082373,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16699999999999998, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.258)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16699999999999998, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.258)"""), +) + +entry( + index = 674, + label = "CCC=CO + [H] <=> [H][H] + C[CH]C=CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1439482181693102,B_g=0.34908377539546365,E_g=-0.22160709800256737,L_g=0.07688185120740057,A_g=-0.10428310595694894,K_g=1.1801305516666112,S_h=0.06899427760908221,B_h=0.838699775189962,E_h=0.11920791994038409,L_h=0.11555735149060475,A_h=-0.2823032963241994,K_h=0.07870713543229024,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.23600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.23600000000000002)"""), +) + +entry( + index = 675, + label = "CCC=CO + [OH] <=> O + C[CH]C=CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.540474722494436,B_g=1.397449331309498,E_g=1.6082953158898246,L_g=-0.2909532376309054,A_g=3.6480101196809787,K_g=2.533985644882058,S_h=-0.6084720577156266,B_h=-0.5845527708649642,E_h=1.7827968860645167,L_h=-0.012315170673954325,A_h=5.474327939252201,K_h=1.4241468620205346,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.607, MAE_g(kcal/mol): 0.5329999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.95, MAE_h(kcal/mol): 0.789)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.607, MAE_g(kcal/mol): 0.5329999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.95, MAE_h(kcal/mol): 0.789)"""), +) + +entry( + index = 676, + label = "CCC=CO + [O][O] <=> [O]O + C[CH]C=CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.17607761880260886,B_g=2.3138299777089206,E_g=-0.2306822059158742,L_g=-0.13118588951255153,A_g=-0.10987624597136987,K_g=1.6559213062878486,S_h=-0.2382692307060782,B_h=3.4928169778129505,E_h=-0.040464132214421356,L_h=0.058504391160017544,A_h=-0.88132639273106,K_h=0.7763542236530683,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.289, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.88, MAE_h(kcal/mol): 0.6729999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.289, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.88, MAE_h(kcal/mol): 0.6729999999999999)"""), +) + +entry( + index = 677, + label = "CCC=CO + [O] <=> [OH] + C[CH]C=CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4463882846371718,B_g=-1.2745395297081932,E_g=0.34115221904473825,L_g=0.21898279377561758,A_g=0.31296660521059877,K_g=0.614013884518906,S_h=-0.5764159616696729,B_h=-3.0994352402849237,E_h=0.5072091007572903,L_h=0.48378095464183907,A_h=0.8575830368900252,K_h=-0.9275156132171232,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.361, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.716, MAE_h(kcal/mol): 0.516)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.361, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.716, MAE_h(kcal/mol): 0.516)"""), +) + +entry( + index = 678, + label = "CCC=O + CC(=O)O[O] <=> CC(=O)OO + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11288906451124799,B_g=-0.20735668622270592,E_g=-0.5106104336100967,L_g=0.1885907118623946,A_g=0.2908652721260915,K_g=-0.5421973802970427,S_h=0.02393394776813147,B_h=-0.12342293371271962,E_h=-0.29102654221825036,L_h=0.14743751652693057,A_h=0.2693063929879369,K_h=-1.331453211322825,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.135)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.135)"""), +) + +entry( + index = 679, + label = "CCC=O + CCO[O] <=> CCOO + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5067692732332204,B_g=-0.14034163247193784,E_g=-0.6160297606708927,L_g=0.29894343765150677,A_g=0.08994472867227356,K_g=-0.9373824106737556,S_h=-0.5267447732847237,B_h=0.15533242058398342,E_h=-0.3361235243528736,L_h=0.2871560600064362,A_h=0.06414884438557994,K_h=-1.9334011607647497,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.125, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.276, MAE_h(kcal/mol): 0.222)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.125, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.276, MAE_h(kcal/mol): 0.222)"""), +) + +entry( + index = 680, + label = "CCC=O + CO[O] <=> COO + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.45816100136477345,B_g=-0.12531419206621974,E_g=-0.47694163664255373,L_g=0.27618236328089474,A_g=0.09284025987239973,K_g=-0.5410538287344611,S_h=-0.44901991932285606,B_h=0.0885519415127192,E_h=-0.2339076077590527,L_h=0.23892164153344841,A_h=0.22998581233609702,K_h=-1.3900455679876564,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19699999999999998, MAE_h(kcal/mol): 0.168)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19699999999999998, MAE_h(kcal/mol): 0.168)"""), +) + +entry( + index = 681, + label = "CCC=O + C[CH2] <=> CC + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.39210623770822434,B_g=0.03610983972613036,E_g=-0.3186916934822407,L_g=0.20688753686369818,A_g=-0.25841333130847494,K_g=-0.27770709869767,S_h=-0.438244144983146,B_h=0.36875139618011804,E_h=-0.02743057658448636,L_h=0.19719667041669361,A_h=-0.2519332057871799,K_h=-1.3101289068641744,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11699999999999999, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28, MAE_h(kcal/mol): 0.20199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11699999999999999, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28, MAE_h(kcal/mol): 0.20199999999999999)"""), +) + +entry( + index = 682, + label = "CCC=O + C[CH]C <=> CCC + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3485486519078454,B_g=-0.02545868318490677,E_g=-0.42469012678306184,L_g=0.21690094349502054,A_g=-0.08797283527269395,K_g=-0.6065807993621264,S_h=-0.410183148947493,B_h=0.3279720542401134,E_h=-0.13274727722299934,L_h=0.2176193284510012,A_h=-0.1165323025022928,K_h=-1.7180542745214424,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11900000000000001, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.298, MAE_h(kcal/mol): 0.21600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11900000000000001, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.298, MAE_h(kcal/mol): 0.21600000000000003)"""), +) + +entry( + index = 683, + label = "CCC=O + C[O] <=> CO + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6558341515992093,B_g=0.041959545796258664,E_g=-0.377679894918735,L_g=0.2907919675387465,A_g=0.6162056916805206,K_g=-0.24203708649560948,S_h=-0.7868954233132744,B_h=0.35801227413408054,E_h=-0.13383951557443932,L_h=0.2894431631315991,A_h=1.4347540358093513,K_h=-1.1475393321330392,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.201, MAE_h(kcal/mol): 0.166)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.201, MAE_h(kcal/mol): 0.166)"""), +) + +entry( + index = 684, + label = "CCC=O + [CH2]C=C <=> C=CC + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.41919961319092386,B_g=-0.04294915772541571,E_g=-0.40355641425150807,L_g=0.22979522040900013,A_g=-0.1022232470525554,K_g=-0.5447923626890545,S_h=-0.4855769170317908,B_h=0.2818561383413951,E_h=-0.10326417219285391,L_h=0.25341395845154824,A_h=-0.2712123122589061,K_h=-1.6561925332610252,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11699999999999999, MAE_g(kcal/mol): 0.08800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.316, MAE_h(kcal/mol): 0.221)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11699999999999999, MAE_g(kcal/mol): 0.08800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.316, MAE_h(kcal/mol): 0.221)"""), +) + +entry( + index = 685, + label = "CCC=O + [CH2]CC <=> CCC + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3818875782323361,B_g=0.008342062039857155,E_g=-0.4387572770945608,L_g=0.23450137491654696,A_g=-0.10253112631940425,K_g=-0.44503948023002443,S_h=-0.4217066300781217,B_h=0.3628137246051758,E_h=-0.15339717947807632,L_h=0.22423873268825167,A_h=-0.09641752373483407,K_h=-1.4269031145047055,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.21100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.21100000000000002)"""), +) + +entry( + index = 686, + label = "CCC=O + [CH3] <=> C + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3440624111623335,B_g=0.04173963203422376,E_g=-0.3084510426301489,L_g=0.1988313627144864,A_g=-0.2827138020133312,K_g=0.06334982438351981,S_h=-0.36779110608589904,B_h=0.3452426150185874,E_h=-0.013422069942863315,L_h=0.18603971222278978,A_h=-0.3296507292903131,K_h=-0.9782937008709812,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.267, MAE_h(kcal/mol): 0.188)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.267, MAE_h(kcal/mol): 0.188)"""), +) + +entry( + index = 687, + label = "CCC=O + [CH]=C <=> C=C + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.48999718364869216,B_g=-0.04852763682236763,E_g=-0.42629549724591653,L_g=0.2761896937396292,A_g=-0.17463351843191305,K_g=-0.28071258677881367,S_h=-0.5260337187874776,B_h=0.22267001451906937,E_h=-0.13479980566865837,L_h=0.25314273147837185,A_h=-0.09322144372659355,K_h=-1.2450710855955167,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.268, MAE_h(kcal/mol): 0.213)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.268, MAE_h(kcal/mol): 0.213)"""), +) + +entry( + index = 688, + label = "CCC=O + [H] <=> [H][H] + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1759969837565294,B_g=0.323331873861177,E_g=-0.32773747956060945,L_g=0.19484359316292021,A_g=-0.5447483799366475,K_g=0.8609110651554867,S_h=-0.3052036494107669,B_h=0.9175022065858007,E_h=0.1104553522113951,L_h=0.22983920316140707,A_h=-0.8231225503791566,K_h=-0.3913365395411022,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.514, MAE_h(kcal/mol): 0.317)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.514, MAE_h(kcal/mol): 0.317)"""), +) + +entry( + index = 689, + label = "CCC=O + [OH] <=> O + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.42757832752445346,B_g=-1.5138570160133042,E_g=0.19005680360929392,L_g=0.2857779337643508,A_g=1.9347646260893658,K_g=-0.19037934379361177,S_h=-0.6920099654539502,B_h=-2.0254643920112927,E_h=0.6767846026624006,L_h=0.37257789563952537,A_h=3.037808073704011,K_h=-1.3607237330496698,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.298, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49200000000000005, MAE_h(kcal/mol): 0.366)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.298, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49200000000000005, MAE_h(kcal/mol): 0.366)"""), +) + +entry( + index = 690, + label = "CCC=O + [O]O <=> OO + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07756358386970875,B_g=-2.10232425184249,E_g=-0.12254327866458004,L_g=0.296245828837212,A_g=0.5350501830309085,K_g=-0.7634892685740265,S_h=-0.05209023976733299,B_h=-2.242526605598472,E_h=0.1453703271638025,L_h=0.2804486902643718,A_h=0.6170047116825806,K_h=-1.7831414176250375,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49700000000000005, MAE_h(kcal/mol): 0.375)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49700000000000005, MAE_h(kcal/mol): 0.375)"""), +) + +entry( + index = 691, + label = "CCC=O + [O][O] <=> [O]O + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06661187852037082,B_g=0.45598385512062783,E_g=-0.4699996922209855,L_g=0.18950701920420665,A_g=-0.4778726049018348,K_g=0.2827138020133312,S_h=-0.27832285723136774,B_h=1.259951916826545,E_h=-0.013444061319066806,L_h=0.3062079222573929,A_h=-0.9352345862645481,K_h=-0.9306970323078947,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13699999999999998, MAE_g(kcal/mol): 0.106, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7, MAE_h(kcal/mol): 0.426)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13699999999999998, MAE_g(kcal/mol): 0.106, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7, MAE_h(kcal/mol): 0.426)"""), +) + +entry( + index = 692, + label = "CCC=O + [O] <=> [OH] + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21601395798814646,B_g=0.49347182108884363,E_g=-0.24887640449489482,L_g=0.06310791924528142,A_g=0.13124453318242751,K_g=0.9537439945691522,S_h=0.19548867353155594,B_h=1.053101032256519,E_h=0.055960721979147206,L_h=0.09233445821971945,A_h=0.06340846805339578,K_h=0.1228218360964909,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.281, MAE_h(kcal/mol): 0.165)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.281, MAE_h(kcal/mol): 0.165)"""), +) + +entry( + index = 693, + label = "CCCC(O)O[O] + OO <=> CCCC(O)OO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.2014695170427308,B_g=-2.2950640033486094,E_g=-0.2716374788655068,L_g=0.5962448525464863,A_g=0.08642610847971517,K_g=-1.2815181264234339,S_h=-0.4821902450964533,B_h=-6.817451240880345,E_h=-0.4165679785052395,L_h=0.9310855466208229,A_h=1.9719520432494673,K_h=-3.801597891086152,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.23399999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9259999999999999, MAE_h(kcal/mol): 0.677)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.23399999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9259999999999999, MAE_h(kcal/mol): 0.677)"""), +) + +entry( + index = 694, + label = "CCCC(O)O[O] + [O]O <=> CCCC(O)OO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9514055782328475,B_g=-4.89418077408667,E_g=0.10151952301404372,L_g=0.6572342692174981,A_g=1.020150620244957,K_g=-2.1017744674374024,S_h=-0.44862407455119324,B_h=-8.169547023999513,E_h=0.049986398110532466,L_h=0.8135196494369661,A_h=2.410738642178966,K_h=-4.173274140301334,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.218, MAE_h(kcal/mol): 0.9890000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.218, MAE_h(kcal/mol): 0.9890000000000001)"""), +) + +entry( + index = 695, + label = "CCCC + C[CH2] <=> CC + C[CH]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.02442508850334274,B_g=-0.09669608116674494,E_g=-0.18719792470284022,L_g=0.07922759800243949,A_g=0.32388165826626425,K_g=0.062066994104982905,S_h=0.050213642331301864,B_h=-0.00792422589199085,E_h=0.015137397286735526,L_h=0.10996421147618383,A_h=0.3506231717297079,K_h=-1.0212062063027245,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.152, MAE_h(kcal/mol): 0.099)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.152, MAE_h(kcal/mol): 0.099)"""), +) + +entry( + index = 696, + label = "CCCC + C[CH2] <=> CC + [CH2]CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.02912391255215508,B_g=-0.1169867909438316,E_g=-0.21881419322472417,L_g=0.09583841749480886,A_g=0.3280966720385998,K_g=0.17454555292709906,S_h=0.058196511893168684,B_h=-0.03183618228391883,E_h=-0.0027122697317637505,L_h=0.12334229866664016,A_h=0.36504951451919726,K_h=-0.7967182380174999,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.1)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.1)"""), +) + +entry( + index = 697, + label = "CCCC + C[O] <=> CO + C[CH]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12974178914185572,B_g=-0.21423265651566378,E_g=0.07155260770742153,L_g=-0.006201568089384142,A_g=0.8680509319628866,K_g=0.5502169021525819,S_h=0.35255108237688054,B_h=-0.5668643739386238,E_h=0.17629753256464376,L_h=0.008217444241370712,A_h=1.4246673245906842,K_h=-0.28037538567702686,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.196, MAE_g(kcal/mol): 0.128, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.217, MAE_h(kcal/mol): 0.16699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.196, MAE_g(kcal/mol): 0.128, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.217, MAE_h(kcal/mol): 0.16699999999999998)"""), +) + +entry( + index = 698, + label = "CCCC + C[O] <=> CO + [CH2]CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.22204692552663718,B_g=0.04585201938427637,E_g=-0.024637671806643148,L_g=0.06435409723014585,A_g=0.6032894233903375,K_g=0.30573877289838514,S_h=-0.10486221219697418,B_h=-0.16392371822081345,E_h=0.043381654790751005,L_h=0.1034914164136233,A_h=1.2044896660413436,K_h=-0.6384976166921249,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.31, MAE_h(kcal/mol): 0.205)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.31, MAE_h(kcal/mol): 0.205)"""), +) + +entry( + index = 699, + label = "CCCC + [CH2]C=C <=> C=CC + C[CH]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11466303552499617,B_g=-0.1564979635227684,E_g=-0.1884514331464392,L_g=0.03723139991250834,A_g=0.5625174119090672,K_g=0.08735707673899624,S_h=0.24710243348114663,B_h=-0.20754727814980287,E_h=-0.018546060598276452,L_h=0.09447495217019246,A_h=0.3991654694695446,K_h=-0.9598356057775187,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14800000000000002, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.086)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14800000000000002, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.086)"""), +) + +entry( + index = 700, + label = "CCCC + [CH2]C=C <=> C=CC + [CH2]CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08696123196733342,B_g=-0.1315597429080109,E_g=-0.15378569379100465,L_g=0.037400000463401764,A_g=0.44897593657044915,K_g=0.09501007565781072,S_h=0.21705488312844495,B_h=-0.15229761066790182,E_h=0.03504692320962836,L_h=0.0861988642589458,A_h=0.2857779337643508,K_h=-0.9130526181339612,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.147, MAE_h(kcal/mol): 0.098)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.147, MAE_h(kcal/mol): 0.098)"""), +) + +entry( + index = 701, + label = "CCCC + [CH2]CCC <=> CCCC + C[CH]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08644809985591866,B_g=-0.03333159586575614,E_g=-0.38379349750330516,L_g=0.08173461488963733,A_g=0.26162407223418443,K_g=0.09718722190195622,S_h=0.2094751887969755,B_h=0.020276048859617656,E_h=-0.16851991584734285,L_h=0.11715539149472502,A_h=0.18540196231288855,K_h=-0.7853926792727026,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17600000000000002, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22399999999999998, MAE_h(kcal/mol): 0.156)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17600000000000002, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22399999999999998, MAE_h(kcal/mol): 0.156)"""), +) + +entry( + index = 702, + label = "CCCC + [CH3] <=> C + C[CH]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0026316346856842874,B_g=-0.13219749281791207,E_g=-0.18387722689611327,L_g=0.0829074882871568,A_g=0.33530251297461,K_g=0.4343809932300663,S_h=0.12062269847614192,B_h=-0.1326373203419819,E_h=0.00483810276476777,L_h=0.10691474064263323,A_h=0.34700192511486655,K_h=-0.591399419322984,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.127, MAE_h(kcal/mol): 0.083)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.127, MAE_h(kcal/mol): 0.083)"""), +) + +entry( + index = 703, + label = "CCCC + [CH3] <=> C + [CH2]CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.027423246125751862,B_g=-0.12639176950019076,E_g=-0.18332744249102606,L_g=0.09261301565163033,A_g=0.30550419821888125,K_g=0.4751530047113365,S_h=0.09720921327815969,B_h=-0.12381144802564795,E_h=0.0027049392730292532,L_h=0.1163197191989924,A_h=0.33301540984944705,K_h=-0.5111822093913874,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.133, MAE_h(kcal/mol): 0.086)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.133, MAE_h(kcal/mol): 0.086)"""), +) + +entry( + index = 704, + label = "CCCC + [CH]=C <=> C=C + C[CH]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.047384085259786164,B_g=-0.2161312453278984,E_g=-0.20994433815598326,L_g=0.09749510116880508,A_g=0.4442038079342918,K_g=0.2343181134481845,S_h=0.10116766099478788,B_h=-0.33641674270225347,E_h=-0.04891615113529596,L_h=0.11852618727807589,A_h=0.5171418723425332,K_h=-0.743286524301754,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.098, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.092, MAE_h(kcal/mol): 0.069)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.098, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.092, MAE_h(kcal/mol): 0.069)"""), +) + +entry( + index = 705, + label = "CCCC + [CH]=C <=> C=C + [CH2]CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07359047523561159,B_g=-0.2124440245844466,E_g=-0.19664688601160638,L_g=0.11005217698099777,A_g=0.42457283944330987,K_g=0.360160098543288,S_h=0.0657468843897002,B_h=-0.31584014503452146,E_h=-0.012278518380281843,L_h=0.1323660933688055,A_h=0.5064907158013096,K_h=-0.5398003202908623,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.077)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.077)"""), +) + +entry( + index = 706, + label = "CCCC + [H] <=> [H][H] + C[CH]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1968448083974378,B_g=0.09327275693773504,E_g=-0.0468782836071059,L_g=0.01941838518768155,A_g=0.0468709531483714,K_g=1.439489512151836,S_h=0.32920357130750877,B_h=0.1594814602277085,E_h=0.20622046511885894,L_h=0.05934739391448465,A_h=-0.11666425075951375,K_h=0.32794273240517535,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.284, MAE_h(kcal/mol): 0.18100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.284, MAE_h(kcal/mol): 0.18100000000000002)"""), +) + +entry( + index = 707, + label = "CCCC + [H] <=> [H][H] + [CH2]CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11145962505802114,B_g=0.08864723747626765,E_g=-0.06081348566138398,L_g=0.04867424599705757,A_g=0.029717679709649305,K_g=1.43827265600191,S_h=0.2168569607426136,B_h=0.2048716607117116,E_h=0.176847316969731,L_h=0.11461172231385468,A_h=-0.12008757498852365,K_h=0.2815775809094842,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33, MAE_h(kcal/mol): 0.207)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33, MAE_h(kcal/mol): 0.207)"""), +) + +entry( + index = 708, + label = "CCCC + [OH] <=> O + C[CH]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4012326588326726,B_g=-1.4995552910223016,E_g=0.4142735449213421,L_g=-0.04222344231070054,A_g=1.415247685116856,K_g=0.7881562622156079,S_h=0.6583924816975487,B_h=-2.633826492845902,E_h=0.6411952255064196,L_h=-0.00219180716161449,A_h=2.1336546324737284,K_h=-0.23793936006302585,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.344, MAE_g(kcal/mol): 0.263, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.517, MAE_h(kcal/mol): 0.42100000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.344, MAE_g(kcal/mol): 0.263, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.517, MAE_h(kcal/mol): 0.42100000000000004)"""), +) + +entry( + index = 709, + label = "CCCC + [OH] <=> O + [CH2]CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.24084222172188652,B_g=-1.1853205164506346,E_g=0.7186415220363764,L_g=-0.09796425052781287,A_g=0.9093214146381026,K_g=1.1444458785470817,S_h=0.4766997315043153,B_h=-2.1650583176923117,E_h=0.9396841747163874,L_h=-0.036710937342359085,A_h=1.6017418857811843,K_h=0.1275719733564447,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.361, MAE_g(kcal/mol): 0.295, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.519, MAE_h(kcal/mol): 0.429)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.361, MAE_g(kcal/mol): 0.295, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.519, MAE_h(kcal/mol): 0.429)"""), +) + +entry( + index = 710, + label = "CCCC + [O][O] <=> [O]O + C[CH]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6979403065701579,B_g=0.19514414197103458,E_g=-0.02736460245587589,L_g=-0.115000236626783,A_g=0.24917695330300918,K_g=1.3160006043105061,S_h=0.7981110251770542,B_h=0.3325462604904393,E_h=0.2738292860271213,L_h=0.0275551943829728,A_h=-0.27047193592672186,K_h=0.2756765616282144,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.159, MAE_g(kcal/mol): 0.11800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.475, MAE_h(kcal/mol): 0.302)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.159, MAE_g(kcal/mol): 0.11800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.475, MAE_h(kcal/mol): 0.302)"""), +) + +entry( + index = 711, + label = "CCCC + [O][O] <=> [O]O + [CH2]CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6020945586166147,B_g=0.2124660159606501,E_g=-0.06019039666895177,L_g=-0.08361854278440298,A_g=0.19532740343939697,K_g=1.2226911950790984,S_h=0.6830008316692537,B_h=0.3910433211917223,E_h=0.24942618889998208,L_h=0.060894120707463445,A_h=-0.2912977691914268,K_h=0.17334335769464163,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.312)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.312)"""), +) + +entry( + index = 712, + label = "CCCC + [O] <=> [OH] + C[CH]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8439703750200652,B_g=0.11108577166256181,E_g=0.11544006415085281,L_g=-0.1933555100398174,A_g=0.6687504198893923,K_g=1.9826618434605672,S_h=1.1412717899150444,B_h=-0.0796674255265093,E_h=0.2632221122383047,L_h=-0.1393446900840463,A_h=0.48227821060126724,K_h=1.2258359618761976,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.253, MAE_g(kcal/mol): 0.196, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.249)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.253, MAE_g(kcal/mol): 0.196, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.249)"""), +) + +entry( + index = 713, + label = "CCCC + [O] <=> [OH] + [CH2]CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.732584054549389,B_g=0.13593602677250538,E_g=0.059794551897288946,L_g=-0.1423721695413934,A_g=0.552181465093427,K_g=0.1602291670186272,S_h=0.9605759821097029,B_h=0.06295397961185699,E_h=0.23134194720197887,L_h=-0.05848973024254855,A_h=0.3772693892296032,K_h=-0.6725549279725961,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21100000000000002, MAE_g(kcal/mol): 0.159, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27899999999999997, MAE_h(kcal/mol): 0.217)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21100000000000002, MAE_g(kcal/mol): 0.159, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27899999999999997, MAE_h(kcal/mol): 0.217)"""), +) + +entry( + index = 714, + label = "CCCC=O + CO[O] <=> COO + CCC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6799147085420307,B_g=-0.26332473866058764,E_g=-0.5492492815996284,L_g=0.33789016490788726,A_g=0.03100784044692071,K_g=-0.9368692785623407,S_h=-0.6682739400716501,B_h=-0.09536193767706656,E_h=-0.28725135596998463,L_h=0.29723544076636904,A_h=0.16330062922838123,K_h=-1.9072021012476588,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.215)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.215)"""), +) + +entry( + index = 715, + label = "CCCC=O + C[O] <=> CO + CCC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.604345009448105,B_g=-0.10788969165432129,E_g=-0.3061419481287824,L_g=0.25631682011040885,A_g=0.7719046352012288,K_g=-0.14191035064112012,S_h=-0.6621896593220178,B_h=0.06565158842615175,E_h=-0.06895029485667523,L_h=0.2357109006077389,A_h=1.6532530193084924,K_h=-0.9783889968345296,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.1, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.159, MAE_h(kcal/mol): 0.127)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.1, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.159, MAE_h(kcal/mol): 0.127)"""), +) + +entry( + index = 716, + label = "CCCC=O + [CH3] <=> C + CCC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3414674287703216,B_g=-0.06145856603001968,E_g=-0.2511635076200578,L_g=0.18604704268152428,A_g=-0.18837079810035967,K_g=0.12352556013500257,S_h=-0.3189409290792135,B_h=0.151901765896239,E_h=0.03678424192970405,L_h=0.1610795002318288,A_h=-0.2066163098905218,K_h=-0.8786727666691722,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08800000000000001, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22899999999999998, MAE_h(kcal/mol): 0.162)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08800000000000001, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22899999999999998, MAE_h(kcal/mol): 0.162)"""), +) + +entry( + index = 717, + label = "CCCC=O + [H] <=> [H][H] + CCC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15332387489073135,B_g=0.19748988876607348,E_g=-0.2737119986873694,L_g=0.17809349495459542,A_g=-0.4335526513930682,K_g=0.9356964051648214,S_h=-0.22994182958369005,B_h=0.6797387775324026,E_h=0.15272277727450262,L_h=0.20172689391461254,A_h=-0.6848554377290815,K_h=-0.3060686435414375,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47100000000000003, MAE_h(kcal/mol): 0.289)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47100000000000003, MAE_h(kcal/mol): 0.289)"""), +) + +entry( + index = 718, + label = "CCCC=O + [OH] <=> O + CCC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.30861231272230777,B_g=-1.580424911781268,E_g=0.19817895188711615,L_g=0.2428800892500766,A_g=1.8665986903172818,K_g=-0.18334210340849502,S_h=-0.4581683318235079,B_h=-2.232718451811716,E_h=0.6940185111472023,L_h=0.3153563347580447,A_h=3.1434399840681073,K_h=-1.4845718333689903,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.297, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.51, MAE_h(kcal/mol): 0.377)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.297, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.51, MAE_h(kcal/mol): 0.377)"""), +) + +entry( + index = 719, + label = "CCCC=O + [OH] <=> O + CC[CH]C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.022988318591381406,B_g=-2.166612374944025,E_g=0.44376398041022197,L_g=0.11552069919693227,A_g=0.6538109449884882,K_g=0.3520819330178728,S_h=0.5461704889311398,B_h=-4.8006881033869,E_h=0.5523720570205239,L_h=0.310254335478835,A_h=1.8191193090939475,K_h=-1.3434971550236028,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.45, MAE_g(kcal/mol): 0.35, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.792, MAE_h(kcal/mol): 0.606)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.45, MAE_g(kcal/mol): 0.35, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.792, MAE_h(kcal/mol): 0.606)"""), +) + +entry( + index = 720, + label = "CCCC=O + [OH] <=> O + C[CH]CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16835864575518392,B_g=-2.2139231556164667,E_g=2.5407956410464054,L_g=-0.5082940086499957,A_g=-0.6026296821042328,K_g=2.2555088480172656,S_h=0.7938813504872496,B_h=-5.051573053575048,E_h=2.674136685426899,L_h=-0.30622258317486184,A_h=0.7307294484895612,K_h=0.6003719008140078,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.894, MAE_g(kcal/mol): 0.588, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.1540000000000001, MAE_h(kcal/mol): 0.8320000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.894, MAE_g(kcal/mol): 0.588, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.1540000000000001, MAE_h(kcal/mol): 0.8320000000000001)"""), +) + +entry( + index = 721, + label = "CCCC=O + [OH] <=> O + [CH2]CCC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24532846246739842,B_g=-1.8488076669686586,E_g=0.37507025160925417,L_g=0.057258213175153116,A_g=0.3100710740104726,K_g=0.9257489726621094,S_h=0.33316934948287147,B_h=-4.760913034293521,E_h=0.5032506530406621,L_h=0.2952488864493204,A_h=1.6810867711233761,K_h=-0.8815902892455018,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.777, MAE_g(kcal/mol): 0.542, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.94, MAE_h(kcal/mol): 0.7190000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.777, MAE_g(kcal/mol): 0.542, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.94, MAE_h(kcal/mol): 0.7190000000000001)"""), +) + +entry( + index = 722, + label = "CCCC=O + [O]O <=> OO + CCC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2462887525616175,B_g=-2.038695870027059,E_g=-0.1994397907894496,L_g=0.3248786006541558,A_g=0.41757225135186554,K_g=-1.0139197303206346,S_h=-0.24515986191650505,B_h=-2.2146488710311814,E_h=0.10057389383729365,L_h=0.308040536941017,A_h=0.4844333654692093,K_h=-2.158109042812009,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.345, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.493, MAE_h(kcal/mol): 0.39399999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.345, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.493, MAE_h(kcal/mol): 0.39399999999999996)"""), +) + +entry( + index = 723, + label = "CCCC=O + [O][O] <=> [O]O + CCC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.017791023348623303,B_g=0.32185112119680875,E_g=-0.41118742179411905,L_g=0.16484735602136005,A_g=-0.35969094918428024,K_g=0.3905888327501835,S_h=-0.1697001197035968,B_h=0.9998305886329322,E_h=0.04886483792415448,L_h=0.26463689077406255,A_h=-0.7931189827788621,K_h=-0.7648527338986431,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.643, MAE_h(kcal/mol): 0.39)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.643, MAE_h(kcal/mol): 0.39)"""), +) + +entry( + index = 724, + label = "CCCC=O + [O] <=> [OH] + CCC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.18419243662169663,B_g=0.23053559674118426,E_g=-0.1985528052825755,L_g=0.06961736660151442,A_g=0.21712085725705546,K_g=1.6218346731724393,S_h=0.19005680360929392,B_h=0.6128190197451832,E_h=0.1375707190702981,L_h=0.100933086315284,A_h=0.22626926975770723,K_h=0.8165911116467203,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.264, MAE_h(kcal/mol): 0.152)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.264, MAE_h(kcal/mol): 0.152)"""), +) + +entry( + index = 725, + label = "CCCCO + CO[O] <=> COO + CCCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3092280712560055,B_g=-2.398313514623994,E_g=-0.31238749897057355,L_g=0.40752219242687077,A_g=-0.09231246684351595,K_g=-1.2762035438409238,S_h=0.37305437545726766,B_h=-4.8296947285993035,E_h=-0.1835913390054679,L_h=0.5256085521808768,A_h=0.059310741620812166,K_h=-3.1198432374017626,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.252, MAE_g(kcal/mol): 0.187, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.634, MAE_h(kcal/mol): 0.48200000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.252, MAE_g(kcal/mol): 0.187, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.634, MAE_h(kcal/mol): 0.48200000000000004)"""), +) + +entry( + index = 726, + label = "CCCCO + C[CH2] <=> CC + CCCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2447640171448422,B_g=-1.7923484737955655,E_g=1.4429641495919876,L_g=-0.01651552352882089,A_g=-0.6474114545132726,K_g=0.2174214060651698,S_h=0.4070017298567214,B_h=-4.265330041089142,E_h=1.575997314705632,L_h=0.15489259305991362,A_h=-0.2483046287136041,K_h=-1.5865458448245728,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.373, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.836, MAE_h(kcal/mol): 0.591)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.373, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.836, MAE_h(kcal/mol): 0.591)"""), +) + +entry( + index = 727, + label = "CCCCO + C[CH2] <=> CC + CCC[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21295715669586135,B_g=-0.05596805243788171,E_g=0.20504026126260502,L_g=-0.047303450213706695,A_g=-1.052536586933963,K_g=0.2359308143697738,S_h=0.8108293710814058,B_h=-0.1310832630902686,E_h=0.4765091395772184,L_h=-0.1581693081142336,A_h=-1.7684145260274342,K_h=-0.6622116506982214,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.245, MAE_g(kcal/mol): 0.175, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.402, MAE_h(kcal/mol): 0.325)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.245, MAE_g(kcal/mol): 0.175, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.402, MAE_h(kcal/mol): 0.325)"""), +) + +entry( + index = 728, + label = "CCCCO + C[O] <=> CO + CCCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.47208154250158246,B_g=-2.58768858557098,E_g=-0.3090081574939706,L_g=0.46073399238058166,A_g=-0.4004556302068159,K_g=-1.329591274804263,S_h=0.19260047279016426,B_h=-5.033664742886672,E_h=-0.16092556059840438,L_h=0.5668203911862167,A_h=-0.3600941244146776,K_h=-3.297482243914819,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.669, MAE_h(kcal/mol): 0.508)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.669, MAE_h(kcal/mol): 0.508)"""), +) + +entry( + index = 729, + label = "CCCCO + [CH3] <=> C + CCCC[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.341782638495905,B_g=-0.21469447541593709,E_g=0.5887897760135032,L_g=0.09957695144940212,A_g=-1.6937318124403826,K_g=-0.0073157978170276285,S_h=0.5004724091802879,B_h=-2.901674124545674,E_h=0.5600690386917454,L_h=0.2244073332391451,A_h=-1.3385637562952866,K_h=-1.7793149181656307,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.935, MAE_g(kcal/mol): 0.9790000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 2.09, MAE_h(kcal/mol): 1.177)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.935, MAE_g(kcal/mol): 0.9790000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 2.09, MAE_h(kcal/mol): 1.177)"""), +) + +entry( + index = 730, + label = "CCCCO + [CH3] <=> C + C[CH]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2400358712610919,B_g=-2.3447058698986205,E_g=-0.07056299577826448,L_g=0.19386131169249765,A_g=0.8142307039342123,K_g=0.005578479096951929,S_h=1.0621688097110915,B_h=-4.935487909055558,E_h=-0.13486577979726885,L_h=0.3731643323382851,A_h=1.4955601910120009,K_h=-1.7474200922118357,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.623, MAE_h(kcal/mol): 0.49200000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.623, MAE_h(kcal/mol): 0.49200000000000005)"""), +) + +entry( + index = 731, + label = "CCCCO + [CH3] <=> C + [CH2]CCCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20494496529905656,B_g=-1.9690198597556687,E_g=-0.006729361118267899,L_g=0.16327130739344328,A_g=0.4103737408745899,K_g=0.18454429864095245,S_h=1.0875981710610603,B_h=-4.636500488651644,E_h=-0.07083422275144086,L_h=0.3369518661898717,A_h=1.0516642623445578,K_h=-1.5576271851169838,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5489999999999999, MAE_g(kcal/mol): 0.37799999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.833, MAE_h(kcal/mol): 0.6659999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5489999999999999, MAE_g(kcal/mol): 0.37799999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.833, MAE_h(kcal/mol): 0.6659999999999999)"""), +) + +entry( + index = 732, + label = "CCCCO + [CH]=O <=> C=O + CCCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.14250411779861433,B_g=-2.1098966157152246,E_g=-0.1254608012409097,L_g=0.2592050208518006,A_g=0.6020285844880041,K_g=0.02302497088505389,S_h=0.8340376034348223,B_h=-4.493292646814519,E_h=0.038983379550053036,L_h=0.4287585313807074,A_h=0.9223329788918341,K_h=-1.4967037425745824,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.19, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.601, MAE_h(kcal/mol): 0.43799999999999994)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.19, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.601, MAE_h(kcal/mol): 0.43799999999999994)"""), +) + +entry( + index = 733, + label = "CCCCO + [CH]=O <=> C=O + CCC[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2540956911138564,B_g=-2.425377568271756,E_g=-0.29305707928770597,L_g=0.28272846293080023,A_g=0.1308706797869682,K_g=-0.3363727599498465,S_h=1.183583197730559,B_h=-4.661512013853747,E_h=-0.1787972189931071,L_h=0.36380333653433283,A_h=-0.18731521204259222,K_h=-1.8293819513222425,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.20800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.593, MAE_h(kcal/mol): 0.47100000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.20800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.593, MAE_h(kcal/mol): 0.47100000000000003)"""), +) + +entry( + index = 734, + label = "CCCCO + [CH]=O <=> C=O + CC[CH]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.22517703140626724,B_g=-2.638312733591414,E_g=-0.05444331702110641,L_g=0.2206834602020208,A_g=1.1549064431612084,K_g=0.021016425191801812,S_h=1.0864986022508858,B_h=-5.488211828095339,E_h=-0.16692187584322257,L_h=0.4151605304282162,A_h=2.144679642410411,K_h=-1.675391004686672,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.5329999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.5329999999999999)"""), +) + +entry( + index = 735, + label = "CCCCO + [CH]=O <=> C=O + C[CH]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12422928417351427,B_g=-2.685594192428917,E_g=-0.09597036575202979,L_g=0.2609716614068142,A_g=1.1684458004438236,K_g=-0.16700984134803654,S_h=0.9294875066167027,B_h=-5.498107947386909,E_h=-0.17850400064372723,L_h=0.4583809151268083,A_h=2.146021116358824,K_h=-1.942439616384384,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.524)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.524)"""), +) + +entry( + index = 736, + label = "CCCCO + [CH]=O <=> C=O + [CH2]CCCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08980544995631812,B_g=-2.575285449392212,E_g=-0.1330185041961757,L_g=0.2836447702726123,A_g=1.2125678315667587,K_g=-0.1762242279772988,S_h=0.8265385441494322,B_h=-5.237920645064685,E_h=-0.18336409478469853,L_h=0.4999006333989971,A_h=2.144752946997756,K_h=-1.9154415368652329,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.649, MAE_h(kcal/mol): 0.494)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.649, MAE_h(kcal/mol): 0.494)"""), +) + +entry( + index = 737, + label = "CCCCO + [H] <=> [H][H] + CCCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11256652432693014,B_g=-2.2909589464572915,E_g=-0.10455433293012532,L_g=0.3334772287497203,A_g=-0.3757006710604209,K_g=0.10824155367357711,S_h=0.5884232530767783,B_h=-4.685900450063417,E_h=0.043059114606433156,L_h=0.4754682144369199,A_h=-0.4660705663392953,K_h=-1.9799275823525995,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.182, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.62, MAE_h(kcal/mol): 0.491)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.182, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.62, MAE_h(kcal/mol): 0.491)"""), +) + +entry( + index = 738, + label = "CCCCO + [H] <=> [H][H] + CCC[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.28118173613782144,B_g=1.1355686930196063,E_g=-0.32917424947257085,L_g=0.017629753256464376,A_g=-0.9510024030024502,K_g=1.5697297724876376,S_h=0.4822415583075948,B_h=1.751986968003427,E_h=0.08545115746802713,L_h=-0.0023457467950389194,A_h=-2.0319738393675255,K_h=0.6037072595382038,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.184, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.591, MAE_h(kcal/mol): 0.418)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.184, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.591, MAE_h(kcal/mol): 0.418)"""), +) + +entry( + index = 739, + label = "CCCCO + [H] <=> [H][H] + CC[CH]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5292737815481251,B_g=-1.2796415289874028,E_g=-0.21291317394345438,L_g=0.10494284724305362,A_g=0.20199079042905443,K_g=0.8507070665970674,S_h=1.2419483101746212,B_h=-2.1355312299097595,E_h=-0.042978479560353694,L_h=0.12027816691562057,A_h=-0.18885460837683649,K_h=-0.4956562977917236,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18899999999999997, MAE_g(kcal/mol): 0.13, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41600000000000004, MAE_h(kcal/mol): 0.32899999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18899999999999997, MAE_g(kcal/mol): 0.13, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41600000000000004, MAE_h(kcal/mol): 0.32899999999999996)"""), +) + +entry( + index = 740, + label = "CCCCO + [H] <=> [H][H] + C[CH]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3556885187152451,B_g=0.10560991898789283,E_g=-0.09964292557801258,L_g=-0.004229674689804551,A_g=0.022665778407063554,K_g=1.4111059759318654,S_h=0.6286161583180233,B_h=0.11146695551675563,E_h=0.10972230633794544,L_h=0.022431203727559662,A_h=-0.20603720365049655,K_h=0.2680602150030725,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28800000000000003, MAE_h(kcal/mol): 0.196)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28800000000000003, MAE_h(kcal/mol): 0.196)"""), +) + +entry( + index = 741, + label = "CCCCO + [H] <=> [H][H] + [CH2]CCCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.35436903614303567,B_g=-2.2061528693579,E_g=-0.04191556304385168,L_g=0.1819273248727372,A_g=0.7219109066319619,K_g=0.7999143180257404,S_h=1.1722283171508239,B_h=-4.637108916726607,E_h=-0.05410611591931957,L_h=0.3879352066882958,A_h=1.2389501525522122,K_h=-1.1422174190917946,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.624, MAE_h(kcal/mol): 0.49)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.624, MAE_h(kcal/mol): 0.49)"""), +) + +entry( + index = 742, + label = "CCCCO + [OH] <=> O + CCCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13071674015354376,B_g=-3.6383485750689117,E_g=0.03639572761677573,L_g=0.40641529315796177,A_g=-0.026528930160143276,K_g=-0.9711098513111744,S_h=0.676967864130763,B_h=-6.735995183422618,E_h=0.2579515124082017,L_h=0.4941388928336828,A_h=0.20817036714223508,K_h=-2.96747965260525,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.405, MAE_g(kcal/mol): 0.32299999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.915, MAE_h(kcal/mol): 0.7190000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.405, MAE_g(kcal/mol): 0.32299999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.915, MAE_h(kcal/mol): 0.7190000000000001)"""), +) + +entry( + index = 743, + label = "CCCCO + [OH] <=> O + CCC[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.418040589894699,B_g=-2.7544125390283716,E_g=0.2182937306545749,L_g=-0.0008063504607946285,A_g=1.0842481514193953,K_g=0.1690183870412886,S_h=2.6100611456286638,B_h=-4.583420636955154,E_h=0.922230352469551,L_h=-0.0917700128971632,A_h=1.20104435043613,K_h=-1.2134328256974294,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.546, MAE_g(kcal/mol): 0.35, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.122, MAE_h(kcal/mol): 0.715)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.546, MAE_g(kcal/mol): 0.35, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.122, MAE_h(kcal/mol): 0.715)"""), +) + +entry( + index = 744, + label = "CCCCO + [OH] <=> O + CC[CH]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.011750725351398088,B_g=-1.5809527048101522,E_g=1.2519177340535366,L_g=-0.05470721353554829,A_g=0.13795190292449191,K_g=1.1191191436193957,S_h=0.6530339163626316,B_h=-4.24119817093518,E_h=1.4535420015458662,L_h=0.0930675040931691,A_h=0.8773826059319008,K_h=-0.48973328713425035,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.402, MAE_g(kcal/mol): 0.32899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7190000000000001, MAE_h(kcal/mol): 0.57)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.402, MAE_g(kcal/mol): 0.32899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7190000000000001, MAE_h(kcal/mol): 0.57)"""), +) + +entry( + index = 745, + label = "CCCCO + [OH] <=> O + C[CH]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7797262346709367,B_g=-4.753406644549396,E_g=0.23920019896535927,L_g=0.24831928963107308,A_g=1.1762380780785935,K_g=-0.5893762127122629,S_h=2.230438679145287,B_h=-9.199146605553235,E_h=0.27268573446453986,L_h=0.38698224705281115,A_h=1.949542830898111,K_h=-2.591932921178254,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.628, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.286, MAE_h(kcal/mol): 0.9990000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.628, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.286, MAE_h(kcal/mol): 0.9990000000000001)"""), +) + +entry( + index = 746, + label = "CCCCO + [OH] <=> O + [CH2]CCCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2800528454927089,B_g=-3.0129578185940673,E_g=0.36422850314093363,L_g=0.16484735602136005,A_g=1.4221603077034863,K_g=0.21641713321854378,S_h=1.0922016991463244,B_h=-6.127376516532301,E_h=0.4472092960154354,L_h=0.32095680523120007,A_h=2.8840077189955373,K_h=-1.578738906272334,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.405, MAE_g(kcal/mol): 0.307, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8290000000000001, MAE_h(kcal/mol): 0.645)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.405, MAE_g(kcal/mol): 0.307, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8290000000000001, MAE_h(kcal/mol): 0.645)"""), +) + +entry( + index = 747, + label = "CCCCO + [O]O <=> OO + CCCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3055115286776157,B_g=-2.43987721564859,E_g=-0.1664160741905423,L_g=0.3848344226436037,A_g=-0.06740356806369645,K_g=-0.9816950337237876,S_h=0.4117958498690823,B_h=-5.017970230736114,E_h=-0.043000470936557185,L_h=0.513095459121091,A_h=0.08755499912482766,K_h=-2.897781650957656,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.519)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.519)"""), +) + +entry( + index = 748, + label = "CCCCO + [O][O] <=> [O]O + CCCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16530184446289883,B_g=-2.133031543481296,E_g=-0.23102673747639554,L_g=0.2973160758124485,A_g=-0.43492344717641906,K_g=-0.2917156053392931,S_h=0.7754305858525217,B_h=-4.259920162543084,E_h=0.05349768784435634,L_h=0.5169806022503743,A_h=-0.9253751192666501,K_h=-2.2055151194479987,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.252, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.723, MAE_h(kcal/mol): 0.584)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.252, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.723, MAE_h(kcal/mol): 0.584)"""), +) + +entry( + index = 749, + label = "CCCCO + [O][O] <=> [O]O + CCC[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9313274517590613,B_g=-1.2929683029667176,E_g=-0.40242019314766103,L_g=0.10349874687235781,A_g=-0.7120880919277364,K_g=0.2990240726975862,S_h=1.7443119777084093,B_h=-2.20287615430358,E_h=0.09174069106222524,L_h=0.15827193453651656,A_h=-1.9405483580308838,K_h=-1.1704396852196066,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23, MAE_g(kcal/mol): 0.172, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.765, MAE_h(kcal/mol): 0.5760000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23, MAE_g(kcal/mol): 0.172, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.765, MAE_h(kcal/mol): 0.5760000000000001)"""), +) + +entry( + index = 750, + label = "CCCCO + [O][O] <=> [O]O + CC[CH]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6648579463013745,B_g=-2.0894666272221825,E_g=-0.16613018629989695,L_g=0.13889753210124198,A_g=0.44915186758007697,K_g=0.1963976504146335,S_h=1.3920247918459703,B_h=-4.410040626966841,E_h=-0.10241383897965231,L_h=0.41470604198667743,A_h=0.4787889122436469,K_h=-1.6634863397018493,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.233, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6709999999999999, MAE_h(kcal/mol): 0.557)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.233, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6709999999999999, MAE_h(kcal/mol): 0.557)"""), +) + +entry( + index = 751, + label = "CCCCO + [O][O] <=> [O]O + C[CH]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6739477151321505,B_g=-2.0880078659340175,E_g=-0.08198385048661022,L_g=0.12092324728425627,A_g=0.6019552799006591,K_g=0.3839401066779951,S_h=1.3592283194678327,B_h=-4.422751642412457,E_h=-0.023259545564557782,L_h=0.4197200757610731,A_h=0.7879583398297765,K_h=-1.5439412186596784,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.325, MAE_g(kcal/mol): 0.243, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.675, MAE_h(kcal/mol): 0.557)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.325, MAE_g(kcal/mol): 0.243, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.675, MAE_h(kcal/mol): 0.557)"""), +) + +entry( + index = 752, + label = "CCCCO + [O][O] <=> [O]O + [CH2]CCCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5680812300885502,B_g=-2.2919338974689794,E_g=-0.15692313012936918,L_g=0.1657929851981101,A_g=0.561051320162168,K_g=0.2233517471813776,S_h=1.3643596405819804,B_h=-4.806611114044373,E_h=-0.1464918873501805,L_h=0.460990558436289,A_h=0.8531994225667964,K_h=-1.713106214875657,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.318, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.682, MAE_h(kcal/mol): 0.565)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.318, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.682, MAE_h(kcal/mol): 0.565)"""), +) + +entry( + index = 753, + label = "CCCCO + [O] <=> [OH] + CCCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7232230587454368,B_g=-1.981987441256993,E_g=0.07680854662005561,L_g=0.09274496390885126,A_g=0.33335261095123386,K_g=0.8777344679511565,S_h=1.464610994234956,B_h=-4.267668457425447,E_h=0.24167056355888467,L_h=0.2792831473255868,A_h=0.23316723142686857,K_h=-0.7146024392736686,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.644, MAE_h(kcal/mol): 0.499)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.644, MAE_h(kcal/mol): 0.499)"""), +) + +entry( + index = 754, + label = "CCCCO + [O] <=> [OH] + CCC[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.6937171515229135,B_g=-0.16207644261972032,E_g=-0.30211752628354377,L_g=-0.1955986304125734,A_g=-0.07773951487933668,K_g=-0.013143512510952445,S_h=2.5218390747589967,B_h=-0.14927746166928924,E_h=0.13017428620719101,L_h=-0.27094108528572963,A_h=-0.7639804093092379,K_h=-0.8741205517950497,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.583, MAE_h(kcal/mol): 0.462)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.583, MAE_h(kcal/mol): 0.462)"""), +) + +entry( + index = 755, + label = "CCCCO + [O] <=> [OH] + CC[CH]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7027051047475807,B_g=-2.1555727040898733,E_g=-0.08995205913100804,L_g=0.11513218488400392,A_g=0.39356499899638914,K_g=0.6811975388205677,S_h=1.6156184441655865,B_h=-4.644651958764404,E_h=-0.08646276077338766,L_h=0.27261242987719486,A_h=0.4687901665297935,K_h=-0.8612629271747427,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.24600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6579999999999999, MAE_h(kcal/mol): 0.515)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.24600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6579999999999999, MAE_h(kcal/mol): 0.515)"""), +) + +entry( + index = 756, + label = "CCCCO + [O] <=> [OH] + C[CH]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7992838985745737,B_g=-2.1372905400060382,E_g=0.13663975081101704,L_g=0.03728271312364982,A_g=0.6276631986825387,K_g=1.0626379590700994,S_h=1.7168520792889848,B_h=-4.808722286159908,E_h=0.1373581357669977,L_h=0.21238538091457065,A_h=1.0745866068073289,K_h=-0.5259384228239291,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.534)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.534)"""), +) + +entry( + index = 757, + label = "CCCCO + [O] <=> [OH] + [CH2]CCCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6671597103440066,B_g=-2.251557730759372,E_g=-0.03328028265461467,L_g=0.12688291023540205,A_g=0.6034946762349035,K_g=0.8027072228035835,S_h=1.483032437034746,B_h=-4.779275833423435,E_h=-0.002096511198066034,L_h=0.32912293626142936,A_h=1.0423839015866851,K_h=-0.8458982856672377,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34299999999999997, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.664, MAE_h(kcal/mol): 0.52)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34299999999999997, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.664, MAE_h(kcal/mol): 0.52)"""), +) + +entry( + index = 758, + label = "CCCCO[O] + C=O <=> CCCCOO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.43487213396527763,B_g=0.03350019641664956,E_g=-0.45517017420109873,L_g=0.23675915620677193,A_g=0.30182430793416387,K_g=-0.4264127845856685,S_h=-0.3608638225817997,B_h=0.23898761566205887,E_h=-0.3402945553728022,L_h=0.1985674662000445,A_h=0.5483622960927543,K_h=-1.2390014657633535,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.121)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.121)"""), +) + +entry( + index = 759, + label = "CCCCO[O] + CC=O <=> CCCCOO + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4660998881742332,B_g=0.010695139293630572,E_g=-0.55556080657003,L_g=0.27990623631801903,A_g=0.18632560011343516,K_g=-0.6214029869232787,S_h=-0.4800277597697768,B_h=0.2914956915772582,E_h=-0.3404191731712886,L_h=0.2883142724864866,A_h=0.28147495448720133,K_h=-1.523313307780805,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.235, MAE_h(kcal/mol): 0.19)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.235, MAE_h(kcal/mol): 0.19)"""), +) + +entry( + index = 760, + label = "CCCCO[O] + CCC=O <=> CCCCOO + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.49322991595060517,B_g=-0.1301962775833945,E_g=-0.6116388158889291,L_g=0.28478832183519376,A_g=0.09817683383111325,K_g=-1.0549629687750812,S_h=-0.5144589244457075,B_h=0.1755938085261321,E_h=-0.31044492740593194,L_h=0.26674806288959757,A_h=0.06716899338419254,K_h=-1.9757932036263437,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.272, MAE_h(kcal/mol): 0.21600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.272, MAE_h(kcal/mol): 0.21600000000000003)"""), +) + +entry( + index = 761, + label = "CCCCO[O] + [O]O <=> CCCCOO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.05083592050756,B_g=-5.098180110208975,E_g=-0.000659741286104696,L_g=0.7313232156470555,A_g=0.8957234136856114,K_g=-2.3822451490779777,S_h=-0.5702510458739611,B_h=-8.30543906801961,E_h=0.020569267208997523,L_h=0.8751028332654722,A_h=2.2362370720042737,K_h=-4.494311580578613,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.608, MAE_g(kcal/mol): 0.491, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.23, MAE_h(kcal/mol): 1.0)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.608, MAE_g(kcal/mol): 0.491, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.23, MAE_h(kcal/mol): 1.0)"""), +) + +entry( + index = 762, + label = "CCCO[O] + C=O <=> CCCOO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5012127855124721,B_g=0.030274794573471053,E_g=-0.4891761722704286,L_g=0.26031925057944405,A_g=0.3252744454258186,K_g=-0.43394116570599656,S_h=-0.435187343690861,B_h=0.2406589602535241,E_h=-0.36683081599167994,L_h=0.23791003822808787,A_h=0.5721349737687269,K_h=-1.314879044124128,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.136, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.13)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.136, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.13)"""), +) + +entry( + index = 763, + label = "CCCO[O] + CC=O <=> CCCOO + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.553434973537026,B_g=-0.13749741448295316,E_g=-0.6598952257381204,L_g=0.3286317955262181,A_g=0.08581768040475196,K_g=-0.9580836261399739,S_h=-0.6135960483710398,B_h=0.21957656093311184,E_h=-0.38720216081484615,L_h=0.34419435941955434,A_h=0.029974245765356684,K_h=-2.0521326008873912,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18600000000000003, MAE_g(kcal/mol): 0.142, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.32899999999999996, MAE_h(kcal/mol): 0.261)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18600000000000003, MAE_g(kcal/mol): 0.142, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.32899999999999996, MAE_h(kcal/mol): 0.261)"""), +) + +entry( + index = 764, + label = "CCCO[O] + CCC=O <=> CCCOO + CC[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4619141962368356,B_g=-0.1371528829224318,E_g=-0.6480711957993773,L_g=0.29611388057999105,A_g=0.2042192498843414,K_g=-0.9565075775120573,S_h=-0.5076415978226256,B_h=0.20261387942148662,E_h=-0.37097985563540503,L_h=0.3137729556713934,A_h=0.12117981333996365,K_h=-1.9734914395837115,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.188, MAE_g(kcal/mol): 0.139, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.295, MAE_h(kcal/mol): 0.233)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.188, MAE_g(kcal/mol): 0.139, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.295, MAE_h(kcal/mol): 0.233)"""), +) + +entry( + index = 765, + label = "CCCO[O] + [O]O <=> CCCOO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0843141255480058,B_g=-5.101588773520517,E_g=0.00919972571179326,L_g=0.7345266261140306,A_g=0.8310247848949441,K_g=-2.3783746668661636,S_h=-0.5964061226386451,B_h=-8.320261255580764,E_h=0.023464798409123692,L_h=0.8701840954546249,A_h=2.2002958328290374,K_h=-4.494985982782188,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.599, MAE_g(kcal/mol): 0.48100000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.222, MAE_h(kcal/mol): 0.9940000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.599, MAE_g(kcal/mol): 0.48100000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.222, MAE_h(kcal/mol): 0.9940000000000001)"""), +) + +entry( + index = 766, + label = "CCO + CO[O] <=> COO + CC[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5182267802352387,B_g=-2.1083278975460424,E_g=-0.35624563357906686,L_g=0.4485800917987862,A_g=-0.437283854888927,K_g=-1.2949328659075627,S_h=-0.009060446995837825,B_h=-4.2995486224617725,E_h=-0.16977342429094178,L_h=0.5506640601353863,A_h=-0.37067930682729067,K_h=-3.092705879166656,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23600000000000002, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.594, MAE_h(kcal/mol): 0.446)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23600000000000002, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.594, MAE_h(kcal/mol): 0.446)"""), +) + +entry( + index = 767, + label = "CCO + C[CH2] <=> CC + C[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.41353316858915795,B_g=-0.5356659415646061,E_g=-0.4056309340733706,L_g=0.1004785978737452,A_g=-0.5605821708031602,K_g=-0.06808530072600462,S_h=1.0039356455242503,B_h=-0.5938258011641023,E_h=-0.0794548422232089,L_h=-0.0123738143438303,A_h=-1.2519470558884747,K_h=-1.1060855879894609,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.172, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42700000000000005, MAE_h(kcal/mol): 0.344)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.172, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42700000000000005, MAE_h(kcal/mol): 0.344)"""), +) + +entry( + index = 768, + label = "CCO + C[CH2] <=> CC + [CH2]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.19812763867597472,B_g=0.038712152576876664,E_g=-0.23623136317788815,L_g=0.14729823781097512,A_g=-0.15354378865276624,K_g=-0.05778600620403687,S_h=-0.23724296648324866,B_h=0.29057205377671164,E_h=0.026023128507463005,L_h=0.17331403585970365,A_h=-0.25440357038070527,K_h=-1.2088292976121655,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.243, MAE_h(kcal/mol): 0.17800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.243, MAE_h(kcal/mol): 0.17800000000000002)"""), +) + +entry( + index = 769, + label = "CCO + [CH3] <=> C + CC[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09150611638272133,B_g=-2.1224536915274177,E_g=-0.07765154937452272,L_g=0.2596081960821979,A_g=0.0807156811255423,K_g=-0.10112367824238089,S_h=0.6215642570154377,B_h=-4.654408799340019,E_h=-0.1022232470525554,L_h=0.39255339569102865,A_h=0.48548895152697674,K_h=-1.817785165604269,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24600000000000002, MAE_g(kcal/mol): 0.187, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.597, MAE_h(kcal/mol): 0.469)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24600000000000002, MAE_g(kcal/mol): 0.187, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.597, MAE_h(kcal/mol): 0.469)"""), +) + +entry( + index = 770, + label = "CCO + [CH3] <=> C + C[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15328722259705885,B_g=0.7002127487778519,E_g=-0.3765216824386845,L_g=0.09596303529329528,A_g=-0.5647971845754958,K_g=0.3856627644806018,S_h=-0.01639823618906894,B_h=1.100140585955784,E_h=-0.1707923580550368,L_h=0.05147448123363529,A_h=-1.1226890770230955,K_h=-0.5244869919944988,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.21600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.21600000000000003)"""), +) + +entry( + index = 771, + label = "CCO + [CH3] <=> C + [CH2]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.02578122336922462,B_g=-1.8765901055724008,E_g=-0.16360850849523012,L_g=0.2541836566186704,A_g=0.373149671420816,K_g=-0.04424664892142161,S_h=0.5923083962060616,B_h=-4.0912682984385205,E_h=-0.18068114688787273,L_h=0.42283552072323416,A_h=0.8415073408852743,K_h=-1.7240579202249948,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.551, MAE_h(kcal/mol): 0.41700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.551, MAE_h(kcal/mol): 0.41700000000000004)"""), +) + +entry( + index = 772, + label = "CCO + [H] <=> [H][H] + CC[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25834002672112993,B_g=-1.9684920667267847,E_g=-0.17106358502821317,L_g=0.3596836187255458,A_g=-0.5622022021834839,K_g=0.12364284747475454,S_h=0.2740272084129527,B_h=-4.15148801694241,E_h=0.025869188874038575,L_h=0.503485227720166,A_h=-0.7122713533960988,K_h=-1.8886047274382407,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5920000000000001, MAE_h(kcal/mol): 0.461)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5920000000000001, MAE_h(kcal/mol): 0.461)"""), +) + +entry( + index = 773, + label = "CCO + [H] <=> [H][H] + C[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10865938982144344,B_g=1.2892590908470625,E_g=-0.4154464183188615,L_g=0.07104680605474127,A_g=-1.1038864503691117,K_g=1.374966814370797,S_h=0.11064594413849203,B_h=2.1559318965678633,E_h=0.04049345404935934,L_h=0.057947276296195796,A_h=-2.285996225894037,K_h=0.3853402242962839,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.217, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.635, MAE_h(kcal/mol): 0.434)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.217, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.635, MAE_h(kcal/mol): 0.434)"""), +) + +entry( + index = 774, + label = "CCO + [H] <=> [H][H] + [CH2]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2715201915257549,B_g=-0.9295388198278441,E_g=-0.3242628421204581,L_g=0.17867260119462067,A_g=-0.12603257702220041,K_g=0.714902988081783,S_h=0.780144070818803,B_h=-1.4720294184742668,E_h=-0.10470094210481524,L_h=0.21877021047231718,A_h=-0.6609508117958879,K_h=-0.6784486167951315,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41600000000000004, MAE_h(kcal/mol): 0.322)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41600000000000004, MAE_h(kcal/mol): 0.322)"""), +) + +entry( + index = 775, + label = "CCO + [OH] <=> O + CC[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4409857365498478,B_g=-3.2129180719536654,E_g=-0.07429419927412326,L_g=0.4834877362924592,A_g=-0.31500447273878884,K_g=-1.0794833532419725,S_h=0.05675974198120735,B_h=-5.899765772826182,E_h=0.18169275019323328,L_h=0.5951892664887187,A_h=-0.20254057483414167,K_h=-3.0566107003579943,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.369, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.836, MAE_h(kcal/mol): 0.634)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.369, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.836, MAE_h(kcal/mol): 0.634)"""), +) + +entry( + index = 776, + label = "CCO + [OH] <=> O + C[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4950625306342294,B_g=-1.6901252267430102,E_g=0.20098651758242841,L_g=0.11452375680904073,A_g=1.3429913533709228,K_g=0.10937777477742408,S_h=1.1224325109673883,B_h=-2.8274532298588957,E_h=0.7383971083258448,L_h=0.09598502666949878,A_h=1.3087507806220888,K_h=-1.1139438397528414,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.696, MAE_h(kcal/mol): 0.466)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.696, MAE_h(kcal/mol): 0.466)"""), +) + +entry( + index = 777, + label = "CCO + [OH] <=> O + [CH2]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.22398949709127877,B_g=-2.6300513065976365,E_g=0.591428741157922,L_g=0.22541160608577113,A_g=0.2122461021986152,K_g=-0.07034308201622959,S_h=0.3391949865626277,B_h=-5.391405790047576,E_h=0.6779354846837167,L_h=0.4198227021833561,A_h=1.0184792756534915,K_h=-1.8783787375036178,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47100000000000003, MAE_g(kcal/mol): 0.363, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.863, MAE_h(kcal/mol): 0.682)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47100000000000003, MAE_g(kcal/mol): 0.363, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.863, MAE_h(kcal/mol): 0.682)"""), +) + +entry( + index = 778, + label = "CCO + [O]O <=> OO + CC[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5114387754470948,B_g=-2.2934439719682858,E_g=-0.22403347984368577,L_g=0.4480376378524335,A_g=-0.23366570262081432,K_g=-1.0929494059372429,S_h=0.005277930288837568,B_h=-4.60395325187048,E_h=-0.07235162770948166,L_h=0.5764526139633454,A_h=-0.09674006391915192,K_h=-2.9616006247001843,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27699999999999997, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.654, MAE_h(kcal/mol): 0.48)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27699999999999997, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.654, MAE_h(kcal/mol): 0.48)"""), +) + +entry( + index = 779, + label = "CCO + [O][O] <=> [O]O + C[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6670057707105821,B_g=-1.0091182798495395,E_g=-0.4745079243427009,L_g=0.1755058430213181,A_g=-0.9571306665044894,K_g=0.25982810984423277,S_h=1.2450051114669063,B_h=-1.7431097824759516,E_h=0.04355025534164444,L_h=0.272377855197691,A_h=-2.234924919890799,K_h=-1.2638297294970935,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.15, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.787, MAE_h(kcal/mol): 0.594)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.15, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.787, MAE_h(kcal/mol): 0.594)"""), +) + +entry( + index = 780, + label = "CCO + [O][O] <=> [O]O + [CH2]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.46995570946857845,B_g=-1.7092797154162498,E_g=-0.23756550666756657,L_g=0.1877843614016,A_g=0.1599726009629198,K_g=0.34381317556536056,S_h=1.0361456812036285,B_h=-3.7402639428546185,E_h=-0.11293304726365497,L_h=0.4883771522683684,A_h=-0.01356134865881875,K_h=-1.426749174871281,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.271, MAE_g(kcal/mol): 0.19899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.546)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.271, MAE_g(kcal/mol): 0.19899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.546)"""), +) + +entry( + index = 781, + label = "CCO + [O] <=> [OH] + CC[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.02226260317666624,B_g=-1.5957309096188972,E_g=-0.1772578226588628,L_g=0.3097265424499513,A_g=-0.9601361545856331,K_g=-0.04214280726462108,S_h=0.3936383035837341,B_h=-3.3674734639117925,E_h=0.15184312222636304,L_h=0.46071933146311267,A_h=-1.4035409425178649,K_h=-1.9248171935866538,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.228, MAE_g(kcal/mol): 0.177, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.639, MAE_h(kcal/mol): 0.524)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.228, MAE_g(kcal/mol): 0.177, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.639, MAE_h(kcal/mol): 0.524)"""), +) + +entry( + index = 782, + label = "CCO + [O] <=> [OH] + C[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6127896979102451,B_g=2.192474233359329,E_g=-0.3141468090668527,L_g=-0.15915892004339063,A_g=-0.5119885598521821,K_g=1.9978872062521165,S_h=0.8069588888695917,B_h=3.0705459024122725,E_h=0.020759859136094433,L_h=-0.17338734044704862,A_h=-1.6608400440986963,K_h=1.3894151485364898,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.605, MAE_h(kcal/mol): 0.489)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.605, MAE_h(kcal/mol): 0.489)"""), +) + +entry( + index = 783, + label = "CCO + [O] <=> [OH] + [CH2]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.42130345484772436,B_g=-1.7245344000427374,E_g=-0.1827410057922663,L_g=0.18530666634934012,A_g=0.1289207777635921,K_g=0.5863707246311193,S_h=1.0922163600637933,B_h=-3.838396793933325,E_h=-0.0926643288627718,L_h=0.3778558259283629,A_h=-0.004918737810847233,K_h=-1.0065966020448727,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.578, MAE_h(kcal/mol): 0.44299999999999995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.578, MAE_h(kcal/mol): 0.44299999999999995)"""), +) + +entry( + index = 784, + label = "CCO[O] + C=O <=> CCOO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.47083536451671804,B_g=0.0008283418369981184,E_g=-0.4525971831852904,L_g=0.2503938094529356,A_g=0.27986225356561206,K_g=-0.44047993489716747,S_h=-0.3964018865266393,B_h=0.20367679593798863,E_h=-0.3272463388253982,L_h=0.19664688601160638,A_h=0.548978054626452,K_h=-1.2691736339145416,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.126)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.126)"""), +) + +entry( + index = 785, + label = "CCO[O] + CCC <=> CCOO + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08134610057670902,B_g=-0.13505637172436577,E_g=0.005182634325289112,L_g=-0.03901270138499102,A_g=0.45207672061514126,K_g=0.44910788482767006,S_h=0.435172682773392,B_h=-0.5226910296045472,E_h=0.0581525291407617,L_h=-0.045595453328568986,A_h=0.4805848746335985,K_h=-0.23205300169922508,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.14800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.237, MAE_h(kcal/mol): 0.17600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.14800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.237, MAE_h(kcal/mol): 0.17600000000000002)"""), +) + +entry( + index = 786, + label = "CCO[O] + CCC <=> CCOO + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06461066328585323,B_g=0.03304570797511078,E_g=-0.07397165908980541,L_g=0.009529596354845609,A_g=0.22522101415867424,K_g=0.28250854916876533,S_h=0.1766860468775721,B_h=-0.17738244045734927,E_h=0.0418935716676482,L_h=0.034013328528064324,A_h=0.16729572923868188,K_h=-0.5592920100658888,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.149)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.149)"""), +) + +entry( + index = 787, + label = "CCO[O] + [O]O <=> CCOO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0920404290541652,B_g=-5.101955296457242,E_g=0.007447746074248567,L_g=0.7345926002426411,A_g=0.7996357605938296,K_g=-2.37885847714264,S_h=-0.5861654717865534,B_h=-8.332635069924592,E_h=0.01742450041189847,L_h=0.8458909552085032,A_h=2.2027515365050934,K_h=-4.459286648745189,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.599, MAE_g(kcal/mol): 0.48, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.232, MAE_h(kcal/mol): 1.006)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.599, MAE_g(kcal/mol): 0.48, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.232, MAE_h(kcal/mol): 1.006)"""), +) + +entry( + index = 788, + label = "CO + CC(C)O[O] <=> CC(C)OO + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21517095523367935,B_g=-0.6673503022711035,E_g=-0.20415327575573095,L_g=0.1453703271638025,A_g=-1.5196187565786188,K_g=-0.45151960575131944,S_h=0.9599748844934742,B_h=-1.2871552491902618,E_h=0.19993093152466085,L_h=0.05726554363388762,A_h=-2.119286933354115,K_h=-1.6254779111634843,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.638, MAE_h(kcal/mol): 0.535)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.638, MAE_h(kcal/mol): 0.535)"""), +) + +entry( + index = 789, + label = "CO + CCO[O] <=> CCOO + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16138004903994316,B_g=-0.6177157661798269,E_g=0.28170952916670516,L_g=0.01271834590435164,A_g=-1.5120317317884149,K_g=-0.10478157715089473,S_h=0.9157135746545836,B_h=-1.171312009809012,E_h=0.6741896202703889,L_h=-0.1028829883386601,A_h=-2.1383534565225406,K_h=-1.188172064898354,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.4, MAE_g(kcal/mol): 0.309, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.649, MAE_h(kcal/mol): 0.536)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.4, MAE_g(kcal/mol): 0.309, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.649, MAE_h(kcal/mol): 0.536)"""), +) + +entry( + index = 790, + label = "CO + CO[O] <=> COO + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21709886588085195,B_g=-0.9431514816978045,E_g=-0.42381047173492226,L_g=0.209423875585834,A_g=-0.7666267049123914,K_g=-0.5823096504922082,S_h=0.8696196501320688,B_h=-1.3802227532834308,E_h=-0.04829306214286374,L_h=0.09452626538133395,A_h=-1.4243960976175079,K_h=-1.6826554892925583,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.565, MAE_h(kcal/mol): 0.46)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.565, MAE_h(kcal/mol): 0.46)"""), +) + +entry( + index = 791, + label = "CO + [CH3] <=> C + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06694174916342316,B_g=0.609923488545057,E_g=-0.33311803627173,L_g=0.08900642995425799,A_g=-0.6686184716321715,K_g=0.5740042407460235,S_h=0.13446993502560606,B_h=0.9525931125478361,E_h=-0.06826856219436704,L_h=0.05015499866142589,A_h=-1.2895449787377076,K_h=-0.3940121569791934,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14300000000000002, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34299999999999997, MAE_h(kcal/mol): 0.258)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14300000000000002, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34299999999999997, MAE_h(kcal/mol): 0.258)"""), +) + +entry( + index = 792, + label = "CO + [CH]=O <=> C=O + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1321828319004431,B_g=-2.235100850900427,E_g=-0.30267464114736553,L_g=0.3180832654072774,A_g=-0.1690550393349611,K_g=-0.29244865121274277,S_h=0.9184185139276128,B_h=-4.272609186612498,E_h=-0.08167597121976136,L_h=0.3979999265307596,A_h=-0.4854449687745698,K_h=-1.859766702776731,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.19899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.607, MAE_h(kcal/mol): 0.475)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.19899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.607, MAE_h(kcal/mol): 0.475)"""), +) + +entry( + index = 793, + label = "CO + [H] <=> [H][H] + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21502434605898943,B_g=-2.171597086883483,E_g=-0.1314644469444624,L_g=0.35785833450065613,A_g=-0.5302633934772821,K_g=0.09396182005877769,S_h=0.3903029448595381,B_h=-4.511897351082671,E_h=0.0839557438861898,L_h=0.5090270545234454,A_h=-0.5504954595844929,K_h=-1.9990160968972288,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.244, MAE_g(kcal/mol): 0.187, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6409999999999999, MAE_h(kcal/mol): 0.508)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.244, MAE_g(kcal/mol): 0.187, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6409999999999999, MAE_h(kcal/mol): 0.508)"""), +) + +entry( + index = 794, + label = "CO + [H] <=> [H][H] + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16722975511007146,B_g=1.2531932338733391,E_g=-0.3738167431656553,L_g=0.05734617867996707,A_g=-1.1040917032136777,K_g=1.546147686738762,S_h=0.2259100772797169,B_h=2.0844745848239903,E_h=0.11717738287092849,L_h=0.07753426203477078,A_h=-2.2283421679472215,K_h=0.45294904520454626,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7290000000000001, MAE_h(kcal/mol): 0.47700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7290000000000001, MAE_h(kcal/mol): 0.47700000000000004)"""), +) + +entry( + index = 795, + label = "CO + [OH] <=> O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.35980823652403215,B_g=-3.332243279233802,E_g=-0.034995609998486873,L_g=0.4701243100194719,A_g=-0.15335319672566933,K_g=-1.0175922901466177,S_h=0.15932752059428407,B_h=-6.091772478458851,E_h=0.2291281486641609,L_h=0.6177230966385613,A_h=0.13546687741349758,K_h=-3.0968622492691154,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.379, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.855, MAE_h(kcal/mol): 0.647)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.379, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.855, MAE_h(kcal/mol): 0.647)"""), +) + +entry( + index = 796, + label = "CO + [OH] <=> O + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3060686435414375,B_g=-0.9008034215886174,E_g=0.26852936436208025,L_g=0.08260693947904245,A_g=1.283746585878721,K_g=0.4952897748549988,S_h=0.7909051842410441,B_h=-1.789357646631891,E_h=0.8137762154926734,L_h=0.12637710858272178,A_h=1.3933882571705871,K_h=-0.7534685314839698,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.297, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6, MAE_h(kcal/mol): 0.41200000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.297, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6, MAE_h(kcal/mol): 0.41200000000000003)"""), +) + +entry( + index = 797, + label = "CO + [O]O <=> OO + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.19654425958932342,B_g=-2.1547516927116095,E_g=1.3700040938075428,L_g=-0.0829074882871568,A_g=-1.1500243576440334,K_g=-0.038250333676603375,S_h=0.8665261965461111,B_h=-2.725801758587631,E_h=1.8642016303111018,L_h=-0.18790897920008642,A_h=-1.8123313043058034,K_h=-1.2302562284930991,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.774, MAE_g(kcal/mol): 0.529, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.035, MAE_h(kcal/mol): 0.713)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.774, MAE_g(kcal/mol): 0.529, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.035, MAE_h(kcal/mol): 0.713)"""), +) + +entry( + index = 798, + label = "CO + [O][O] <=> [O]O + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.611932034238309,B_g=-1.2760935869599064,E_g=-0.40486123590624845,L_g=0.20224735648476178,A_g=-0.9222596743044891,K_g=0.219180716161449,S_h=1.2056698698975974,B_h=-2.3842756861474332,E_h=0.11341685754013174,L_h=0.3530202317358883,A_h=-1.9470211530934445,K_h=-1.4898717550340317,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.228, MAE_g(kcal/mol): 0.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.87, MAE_h(kcal/mol): 0.6729999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.228, MAE_g(kcal/mol): 0.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.87, MAE_h(kcal/mol): 0.6729999999999999)"""), +) + +entry( + index = 799, + label = "CO + [O] <=> [OH] + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.722797892138836,B_g=2.3535317422149546,E_g=-0.2725244643723809,L_g=-0.1979443772076123,A_g=-0.5271406180563866,K_g=2.352109633220462,S_h=0.9642925246880927,B_h=3.2378562925684236,E_h=0.10250913494320078,L_h=-0.1809743652372526,A_h=-1.6272298908010292,K_h=1.66712224723416,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.299, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.698, MAE_h(kcal/mol): 0.551)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.299, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.698, MAE_h(kcal/mol): 0.551)"""), +) + +entry( + index = 800, + label = "COC + COCO[O] <=> COCOO + [CH2]OC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2532013751482478,B_g=0.3670214079187769,E_g=0.27060388418394277,L_g=0.0642441403491284,A_g=-0.8326814685689403,K_g=-0.004324970653353007,S_h=-0.19916123335753871,B_h=0.4430969086653828,E_h=0.5779920102975897,L_h=0.0843955714102596,A_h=-1.2511920186388215,K_h=-1.0372159281788649,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.433, MAE_g(kcal/mol): 0.297, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.457, MAE_h(kcal/mol): 0.316)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.433, MAE_g(kcal/mol): 0.297, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.457, MAE_h(kcal/mol): 0.316)"""), +) + +entry( + index = 801, + label = "COC + CO[O] <=> COO + [CH2]OC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.33090423773391203,B_g=-0.004127048267521598,E_g=0.09099298427130656,L_g=0.07113477155955522,A_g=-0.34637883612243436,K_g=-0.019865543170485844,S_h=-0.26263567553954503,B_h=0.08081097708909077,E_h=0.37335492426538197,L_h=0.0707829095402994,A_h=-0.6760295654127475,K_h=-1.049113262704953,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18100000000000002, MAE_g(kcal/mol): 0.136, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.18100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18100000000000002, MAE_g(kcal/mol): 0.136, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.18100000000000002)"""), +) + +entry( + index = 802, + label = "COC + C[O] <=> CO + [CH2]OC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.42768095394673644,B_g=0.11533743772856986,E_g=-0.07033575155749508,L_g=0.17542520797523867,A_g=0.40154786855825597,K_g=0.10618169476918357,S_h=-0.6583998121562831,B_h=0.4920497120943512,E_h=0.32816264616721025,L_h=0.24503524411801855,A_h=0.6356753900793437,K_h=-1.023207421537242,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08800000000000001, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.371, MAE_h(kcal/mol): 0.252)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08800000000000001, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.371, MAE_h(kcal/mol): 0.252)"""), +) + +entry( + index = 803, + label = "COC + [CH3] <=> C + [CH2]OC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17783692889888805,B_g=0.010431242779188695,E_g=-0.19779776803292237,L_g=0.14674112294715339,A_g=-0.21662238606310968,K_g=0.3355957313239899,S_h=-0.1966688773878099,B_h=0.2847076867891143,E_h=0.14643324368030453,L_h=0.16896707383014714,A_h=-0.6584437949086901,K_h=-0.7639144351806275,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.222)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.222)"""), +) + +entry( + index = 804, + label = "COC + [H] <=> [H][H] + [CH2]OC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03662297183754513,B_g=0.3210374402772796,E_g=-0.12786519170582458,L_g=0.11639302378633737,A_g=-0.6406894238537393,K_g=1.2494033867076042,S_h=-0.084637476548498,B_h=0.886289113294314,E_h=0.4187158029144471,L_h=0.18582712891948938,A_h=-1.427071715055599,K_h=-0.011340219662266273,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.664, MAE_h(kcal/mol): 0.406)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.664, MAE_h(kcal/mol): 0.406)"""), +) + +entry( + index = 805, + label = "COC + [OH] <=> O + [CH2]OC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.17504402412104483,B_g=-1.6043955118430724,E_g=0.51653344426757,L_g=0.09229047546731248,A_g=1.5034037818579122,K_g=0.4918664506259888,S_h=0.22709761159470537,B_h=-2.4560482076168895,E_h=1.144006051023012,L_h=0.19546668215535243,A_h=1.8373354990491713,K_h=-0.8056320758386478,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.61, MAE_h(kcal/mol): 0.46399999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.61, MAE_h(kcal/mol): 0.46399999999999997)"""), +) + +entry( + index = 806, + label = "COC + [O]C=O <=> O=CO + [CH2]OC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24993199055266233,B_g=-0.6438708429445108,E_g=-0.14218157761429648,L_g=0.1935680933431178,A_g=0.19518812472344158,K_g=-0.14262873559710076,S_h=0.007880243139583867,B_h=-1.1096995041455677,E_h=0.11736064433929091,L_h=0.2871780513826397,A_h=-0.29434724002497736,K_h=-1.35664799799329,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.295)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.295)"""), +) + +entry( + index = 807, + label = "COC + [O]OC=O <=> O=COO + [CH2]OC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.573952927534882,B_g=0.3200185065131846,E_g=0.42416233375417806,L_g=-0.2133163491738517,A_g=-0.9170257267680584,K_g=1.341400643825537,S_h=0.6817619841431238,B_h=0.36719733892840484,E_h=0.8457883287862202,L_h=-0.15030372589211874,A_h=-1.7691988851120255,K_h=0.398095222494308,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.396, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.55, MAE_h(kcal/mol): 0.4)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.396, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.55, MAE_h(kcal/mol): 0.4)"""), +) + +entry( + index = 808, + label = "COC + [O]O <=> OO + [CH2]OC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06796801338625269,B_g=-1.889982853680326,E_g=0.17521262467193824,L_g=0.17498538045116885,A_g=0.14633061725802157,K_g=-0.1581986299491716,S_h=-0.07015982054786717,B_h=-2.117373683624411,E_h=0.5231748398810239,L_h=0.21363155889943508,A_h=-0.25876519332773074,K_h=-1.2884380794687988,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.385, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.574, MAE_h(kcal/mol): 0.441)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.385, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.574, MAE_h(kcal/mol): 0.441)"""), +) + +entry( + index = 809, + label = "COC + [O][O] <=> [O]O + [CH2]OC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.41035174949838643,B_g=0.5635803284255693,E_g=-0.1757770699944945,L_g=0.0232155628121508,A_g=-0.6279051038207772,K_g=0.9292236101022608,S_h=0.17720650944772134,B_h=1.379423733281371,E_h=0.45298569749821876,L_h=0.20893273485062272,A_h=-1.8236568630506005,K_h=-0.3765363433561535,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.113, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.956, MAE_h(kcal/mol): 0.583)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.113, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.956, MAE_h(kcal/mol): 0.583)"""), +) + +entry( + index = 810, + label = "COC + [O] <=> [OH] + [CH2]OC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.561065981079637,B_g=0.5115707237043158,E_g=0.03533281110027372,L_g=-0.06601811136287658,A_g=-0.08468878975963948,K_g=1.6570795187678995,S_h=0.5196122369360585,B_h=1.022276453277961,E_h=0.4918004764973784,L_h=0.03274515916699641,A_h=-0.8151909940284314,K_h=0.6993330937297123,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.54, MAE_h(kcal/mol): 0.33899999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.54, MAE_h(kcal/mol): 0.33899999999999997)"""), +) + +entry( + index = 811, + label = "COC=O + CO[O] <=> COO + CO[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6387321913716286,B_g=-0.17260298136245747,E_g=-0.35770439486723166,L_g=0.29271254772718464,A_g=-0.1566225813212548,K_g=-0.5908642958353657,S_h=-0.6956092206925879,B_h=0.01156746388303567,E_h=-0.13677169906823797,L_h=0.2749874985071718,A_h=0.2139394381662839,K_h=-1.6842535292966783,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.207)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.207)"""), +) + +entry( + index = 812, + label = "COC=O + C[O] <=> CO + CO[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6025637079756223,B_g=-0.11516883717767643,E_g=-0.2348019237246613,L_g=0.257218466534752,A_g=0.09492944061173125,K_g=-0.1894923582867377,S_h=-0.6804498320296489,B_h=0.020349353446962627,E_h=-0.09124221986827946,L_h=0.2602239546158956,A_h=0.8139668074197705,K_h=-1.3195485463380026,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17600000000000002, MAE_h(kcal/mol): 0.14400000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17600000000000002, MAE_h(kcal/mol): 0.14400000000000002)"""), +) + +entry( + index = 813, + label = "COC=O + C[O] <=> CO + [CH2]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3544716625653187,B_g=-0.5582730763017938,E_g=-1.123121574088431,L_g=0.21407138642350487,A_g=-0.4190603344749684,K_g=0.7096030664167421,S_h=-0.3518473583383689,B_h=-0.3788381073987855,E_h=-0.9618514819295053,L_h=0.22033892864149948,A_h=0.08103822130986016,K_h=-0.32456339092857245,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6509999999999999, MAE_g(kcal/mol): 0.483, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.63, MAE_h(kcal/mol): 0.486)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6509999999999999, MAE_g(kcal/mol): 0.483, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.63, MAE_h(kcal/mol): 0.486)"""), +) + +entry( + index = 814, + label = "COC=O + [CH3] <=> C + CO[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.37517287803153715,B_g=-0.14007040549876146,E_g=-0.18724190745524724,L_g=0.17812281678953343,A_g=-0.07799608093504405,K_g=0.2206907906607553,S_h=-0.3122995334657596,B_h=-0.12093057774299078,E_h=0.006450803686357028,L_h=0.15366107599251816,A_h=0.15229028020916732,K_h=-0.8281512450710213,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.141, MAE_h(kcal/mol): 0.105)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.141, MAE_h(kcal/mol): 0.105)"""), +) + +entry( + index = 815, + label = "COC=O + [CH3] <=> C + [CH2]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23295464812356817,B_g=-0.0755257163415187,E_g=-0.20263587079769013,L_g=0.14350839064524037,A_g=0.14844178937355662,K_g=0.23557162189178343,S_h=-0.14247479596367632,B_h=-0.03030411640840903,E_h=-0.05703096895438371,L_h=0.1437063130310718,A_h=0.31751882008472115,K_h=-0.8003761369260137,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.077)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.077)"""), +) + +entry( + index = 816, + label = "COC=O + [CH]=O <=> C=O + CO[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.20578063759478915,B_g=-0.16898906520635062,E_g=-0.22670176682304252,L_g=0.17348263641059705,A_g=-0.01330478260311137,K_g=0.2840992587141511,S_h=-0.15267146406336113,B_h=-0.12463245940391157,E_h=0.04680497901976093,L_h=0.1647520600578116,A_h=0.11921525039911857,K_h=-0.6356900509968126,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.13)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.13)"""), +) + +entry( + index = 817, + label = "COC=O + [CH]=O <=> C=O + [CH2]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05227350123569541,B_g=-0.2649667614171149,E_g=-0.2726564126296019,L_g=0.15415221672772947,A_g=0.36501286222552476,K_g=0.32012846339420203,S_h=0.05694300344956976,B_h=-0.2565220729549748,E_h=-0.0944456303352545,L_h=0.18386256597864425,A_h=0.4170957715341233,K_h=-0.6191671970092572,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08800000000000001, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14300000000000002, MAE_h(kcal/mol): 0.11199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08800000000000001, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14300000000000002, MAE_h(kcal/mol): 0.11199999999999999)"""), +) + +entry( + index = 818, + label = "COC=O + [H] <=> [H][H] + CO[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4072143131600219,B_g=0.1599432791279818,E_g=-0.1851234048809777,L_g=0.21216546715253576,A_g=-0.40238354085398853,K_g=0.8299032247085659,S_h=-0.4957222719203341,B_h=0.5085798965406412,E_h=0.1089672690882923,L_h=0.24775484430851683,A_h=-0.28616644807727915,K_h=-0.541581621763345,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39399999999999996, MAE_h(kcal/mol): 0.242)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39399999999999996, MAE_h(kcal/mol): 0.242)"""), +) + +entry( + index = 819, + label = "COC=O + [H] <=> [H][H] + [CH2]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09956229053193312,B_g=0.2464646835712454,E_g=-0.184463663594873,L_g=0.1260472379396694,A_g=-0.19304763077296852,K_g=1.0212795108900694,S_h=-0.11253720249199216,B_h=0.6313797412609286,E_h=0.09952563823826063,L_h=0.16173924151793348,A_h=-0.3042140374816098,K_h=-0.2131404181642238,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35200000000000004, MAE_h(kcal/mol): 0.21)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35200000000000004, MAE_h(kcal/mol): 0.21)"""), +) + +entry( + index = 820, + label = "COC=O + [OH] <=> O + CO[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4454133336254837,B_g=-1.1567757101385048,E_g=-0.06491854255270209,L_g=0.3061786004224549,A_g=0.7239121218664794,K_g=-0.22956064572949622,S_h=-0.5992210187926919,B_h=-1.3712722631686105,E_h=0.20111113538091482,L_h=0.3516714273287409,A_h=1.5742893178204946,K_h=-1.4666048790107393,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.196, MAE_g(kcal/mol): 0.15, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.348, MAE_h(kcal/mol): 0.262)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.196, MAE_g(kcal/mol): 0.15, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.348, MAE_h(kcal/mol): 0.262)"""), +) + +entry( + index = 821, + label = "COC=O + [OH] <=> O + [CH2]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05200960472125353,B_g=-2.5178659661248997,E_g=0.5320740167847028,L_g=0.2011257962983838,A_g=0.8791639074043834,K_g=0.0240805569428214,S_h=0.56633658090974,B_h=-4.99210837232081,E_h=0.6081861698249813,L_h=0.3914684877983231,A_h=2.0838954785839654,K_h=-1.668529695311183,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.491, MAE_g(kcal/mol): 0.373, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.853, MAE_h(kcal/mol): 0.648)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.491, MAE_g(kcal/mol): 0.373, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.853, MAE_h(kcal/mol): 0.648)"""), +) + +entry( + index = 822, + label = "COC=O + [O]O <=> OO + CO[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3261614309326927,B_g=-1.639508409181311,E_g=-0.11412791203737793,L_g=0.30393548004969895,A_g=0.14774539579377943,K_g=-0.7093684917372381,S_h=-0.3600794634972086,B_h=-1.7540321659903515,E_h=0.11603383130834705,L_h=0.29938326517557656,A_h=0.5275437932867839,K_h=-1.9232924581698787,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41200000000000003, MAE_h(kcal/mol): 0.34)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41200000000000003, MAE_h(kcal/mol): 0.34)"""), +) + +entry( + index = 823, + label = "COC=O + [O][O] <=> [O]O + CO[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.14839047616241513,B_g=0.5606921276841776,E_g=-0.16091823013966985,L_g=0.053101843072693534,A_g=-0.5273312099834835,K_g=0.7419377198946066,S_h=-0.01334876535551835,B_h=1.1839570511260185,E_h=0.23510247253277566,L_h=0.14504778697948467,A_h=-0.6889678250791341,K_h=-0.47479381223334627,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.597, MAE_h(kcal/mol): 0.35200000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.597, MAE_h(kcal/mol): 0.35200000000000004)"""), +) + +entry( + index = 824, + label = "COC=O + [O][O] <=> [O]O + [CH2]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3514221917317681,B_g=0.5124797005873933,E_g=-0.28968506826983753,L_g=0.03697483385680096,A_g=-0.17023524319121508,K_g=0.7425461479695699,S_h=0.2719087058386832,B_h=1.1709601477897558,E_h=0.08502599086142633,L_h=0.1332750702518831,A_h=-0.6002619439329904,K_h=-0.33075029810048756,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.532, MAE_h(kcal/mol): 0.313)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.532, MAE_h(kcal/mol): 0.313)"""), +) + +entry( + index = 825, + label = "COC=O + [O] <=> [OH] + CO[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.13400078566659823,B_g=0.43938769654572757,E_g=-0.0891896914226204,L_g=0.0425313215775494,A_g=-0.26795025812205503,K_g=1.328652976086247,S_h=0.08984210224999059,B_h=0.9112200034503372,E_h=0.23257346426937434,L_h=0.04654108250531905,A_h=-0.2789459462238,K_h=0.34166535115615304,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.273, MAE_h(kcal/mol): 0.16899999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.273, MAE_h(kcal/mol): 0.16899999999999998)"""), +) + +entry( + index = 826, + label = "COC=O + [O] <=> [OH] + [CH2]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5362670391808348,B_g=0.6394579067863438,E_g=-0.10095507769148748,L_g=-0.05286726839318964,A_g=0.04192289350258618,K_g=1.8724850486810827,S_h=0.5626053774138813,B_h=1.2653691258313378,E_h=0.24299737658982853,L_h=-0.05530831115177701,A_h=-0.337413685090145,K_h=1.0816531690273836,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11900000000000001, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.287, MAE_h(kcal/mol): 0.18)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11900000000000001, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.287, MAE_h(kcal/mol): 0.18)"""), +) + +entry( + index = 827, + label = "COCO[O] + C=O <=> COCOO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3400673111520328,B_g=-0.12189086783720982,E_g=-0.4201525728264084,L_g=0.23530039491860708,A_g=0.36972634719180614,K_g=-0.35936840899996236,S_h=-0.31506311640866486,B_h=0.11209737496792234,E_h=-0.2675690742678612,L_h=0.22105731359748013,A_h=0.6330290944761903,K_h=-1.3210512903785743,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.162, MAE_h(kcal/mol): 0.135)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.162, MAE_h(kcal/mol): 0.135)"""), +) + +entry( + index = 828, + label = "COCO[O] + CC=O <=> COCOO + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.603106161921975,B_g=-0.2584646445196164,E_g=-0.610913100474214,L_g=0.3352951825158755,A_g=0.2200237189159161,K_g=-1.088155285924882,S_h=-0.6577327404114439,B_h=-0.031484320264662996,E_h=-0.3823420666738748,L_h=0.3422224660199748,A_h=0.35203795026546575,K_h=-2.2691728230983674,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.13, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.268, MAE_h(kcal/mol): 0.223)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.13, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.268, MAE_h(kcal/mol): 0.223)"""), +) + +entry( + index = 829, + label = "CO[O] + C=O <=> COO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5354606887200403,B_g=-0.07808404643985802,E_g=-0.44823556023826494,L_g=0.2730156051075922,A_g=0.26710725536758795,K_g=-0.40271341149704093,S_h=-0.48219757555518783,B_h=0.11588722213365711,E_h=-0.3025720147250826,L_h=0.2282411631572868,A_h=0.5661459889826431,K_h=-1.3118295732905774,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.134)"""), +) + +entry( + index = 830, + label = "CO[O] + CC=O <=> COO + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5258724486953187,B_g=-0.14153649724566078,E_g=-0.4931272895283223,L_g=0.29716946663775856,A_g=0.03477569623645197,K_g=-0.5864513596771987,S_h=-0.5575107085934061,B_h=0.10479623806836372,E_h=-0.2448299912734527,L_h=0.2726344212533984,A_h=0.16741301657843388,K_h=-1.5713351429504925,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.233, MAE_h(kcal/mol): 0.19399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.233, MAE_h(kcal/mol): 0.19399999999999998)"""), +) + +entry( + index = 831, + label = "CO[O] + CCCC <=> COO + [CH2]CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.18473489056804937,B_g=0.5974617086964127,E_g=1.8628821477388922,L_g=-0.583885699120125,A_g=-2.0796951257290983,K_g=1.6763146424872184,S_h=0.0768232075375246,B_h=0.310342300983649,E_h=1.9785787779454524,L_h=-0.5834971848071966,A_h=-2.0356463991935083,K_h=0.828913612779409,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.125, MAE_g(kcal/mol): 0.705, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.119, MAE_h(kcal/mol): 0.7)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.125, MAE_g(kcal/mol): 0.705, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.119, MAE_h(kcal/mol): 0.7)"""), +) + +entry( + index = 832, + label = "CO[O] + CCC <=> COO + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05596805243788171,B_g=-0.31913885146504495,E_g=-0.010101372136136346,L_g=-0.004171031019928577,A_g=0.4914925972305295,K_g=0.3680623330590754,S_h=0.3826646068581926,B_h=-0.7254515182007237,E_h=0.05329976545852494,L_h=-0.01894190536993927,A_h=0.5650684115486722,K_h=-0.39573481478180017,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18600000000000003, MAE_g(kcal/mol): 0.124, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.217, MAE_h(kcal/mol): 0.158)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18600000000000003, MAE_g(kcal/mol): 0.124, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.217, MAE_h(kcal/mol): 0.158)"""), +) + +entry( + index = 833, + label = "CO[O] + CCC <=> COO + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.01760043142152639,B_g=-0.21380748990906295,E_g=0.013143512510952445,L_g=0.005094668820475152,A_g=0.31128059970166455,K_g=0.3619633913919742,S_h=0.2949703290174096,B_h=-0.5131027895798256,E_h=0.11117373716737576,L_h=-0.009207056170527757,A_h=0.3559157629360145,K_h=-0.4355025534164443,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17800000000000002, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.135)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17800000000000002, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.135)"""), +) + +entry( + index = 834, + label = "CO[O] + [O]O <=> COO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1222639104164949,B_g=-5.088188694953858,E_g=0.0026243042269497906,L_g=0.7444593976992735,A_g=0.755997539747371,K_g=-2.4125419350276522,S_h=-0.6285795060243509,B_h=-8.300439695162684,E_h=-0.0031887495495060304,L_h=0.8513008337545618,A_h=2.2003544764989127,K_h=-4.543293705842521,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6, MAE_g(kcal/mol): 0.479, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2329999999999999, MAE_h(kcal/mol): 1.0070000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6, MAE_g(kcal/mol): 0.479, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2329999999999999, MAE_h(kcal/mol): 1.0070000000000001)"""), +) + +entry( + index = 835, + label = "C[CH2] + CCC <=> CC + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0006230889924322128,B_g=-0.13048949593277437,E_g=-0.23606276262699474,L_g=0.0918139956495702,A_g=0.3719474761883586,K_g=0.17409106448556028,S_h=0.09036256482013987,B_h=-0.05219286618961595,E_h=-0.032671854579651445,L_h=0.11799106379045762,A_h=0.4011666847040622,K_h=-0.8756379567530905,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.146, MAE_h(kcal/mol): 0.092)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.146, MAE_h(kcal/mol): 0.092)"""), +) + +entry( + index = 836, + label = "C[CH2] + CCC <=> CC + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.012410466637502782,B_g=-0.12400203995274485,E_g=-0.23178910518478318,L_g=0.09191662207185315,A_g=0.38332434814429733,K_g=0.2486271688979219,S_h=0.08763563417090713,B_h=-0.0306046652165234,E_h=-0.01052653874273715,L_h=0.12650905683994268,A_h=0.39633591239802884,K_h=-0.7794916599914329,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.098)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.098)"""), +) + +entry( + index = 837, + label = "C[CH]C + CCC <=> CCC + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.047266797920034215,B_g=-0.11184080891221497,E_g=-0.24331991677414638,L_g=0.08099423855745318,A_g=0.40570423866071553,K_g=0.03978239955211317,S_h=0.09102963656497905,B_h=0.02373602538230006,E_h=0.001568718169182277,L_h=0.13473383154004792,A_h=0.3398473973899979,K_h=-1.0556227100611861,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21600000000000003, MAE_h(kcal/mol): 0.13)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21600000000000003, MAE_h(kcal/mol): 0.13)"""), +) + +entry( + index = 838, + label = "C[C](C)C=O + C=C(C)C <=> CC(C)C=O + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05749278785465701,B_g=-0.14209361210948254,E_g=-0.1617978851878094,L_g=0.036945512021862977,A_g=0.3848930663134797,K_g=-0.47456656801257674,S_h=0.009382987180155677,B_h=-0.03731936541732231,E_h=0.009229047546731248,L_h=0.08721046756430632,A_h=0.4520693901564067,K_h=-1.7276425145461638,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.156, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.209, MAE_h(kcal/mol): 0.145)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.156, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.209, MAE_h(kcal/mol): 0.145)"""), +) + +entry( + index = 839, + label = "C[C](C)C=O + C=O <=> CC(C)C=O + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6102240373531713,B_g=0.21308177449434781,E_g=-0.5680519082536122,L_g=0.2911218381817988,A_g=0.12925797886537893,K_g=-0.7860744119350108,S_h=-0.676894559543418,B_h=0.6633552022608028,E_h=-0.3463641752049654,L_h=0.27615304144595676,A_h=0.3315786399374857,K_h=-1.9625837169867806,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.22899999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.22899999999999998)"""), +) + +entry( + index = 840, + label = "C[C](C)C=O + [H][H] <=> CC(C)C=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4174256421771756,B_g=-0.09108094977612052,E_g=-0.41578361942064845,L_g=0.24744696504166797,A_g=-0.4378996134226247,K_g=0.1280264617979835,S_h=-0.3644264255267651,B_h=0.13028424308820846,E_h=-0.13487311025600335,L_h=0.224597925166242,A_h=-0.8108660233750784,K_h=-1.1417262783565834,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.292, MAE_h(kcal/mol): 0.209)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.292, MAE_h(kcal/mol): 0.209)"""), +) + +entry( + index = 841, + label = "C[C](C)C=O + [O]O <=> CC(C)C=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0763679082798114,B_g=-5.034419780136325,E_g=-0.0841903185656937,L_g=0.740882133836839,A_g=0.39080141605348384,K_g=-2.770041077050318,S_h=-0.6505488908516373,B_h=-8.1518219747795,E_h=0.0004618189002732872,L_h=0.8865896621024284,A_h=1.3576302794637125,K_h=-5.191570154486463,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.196, MAE_h(kcal/mol): 0.9590000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.196, MAE_h(kcal/mol): 0.9590000000000001)"""), +) + +entry( + index = 842, + label = "C[O] + CO <=> CO + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.30772532721543366,B_g=1.3946490960729205,E_g=-0.25206515404440083,L_g=0.05898820143649432,A_g=-0.19429380875783298,K_g=0.5939650798800578,S_h=-0.15185045268509753,B_h=1.8907012386363067,E_h=0.04679764856102643,L_h=0.02165417510170302,A_h=-0.319021564125293,K_h=-0.2564341074501608,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.235, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.441, MAE_h(kcal/mol): 0.354)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.235, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.441, MAE_h(kcal/mol): 0.354)"""), +) + +entry( + index = 843, + label = "O=CCCO + CO[O] <=> COO + O=[C]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8442855847456485,B_g=-0.3214186241314734,E_g=-0.6647479894203571,L_g=0.3988575902026957,A_g=-0.023061623178726374,K_g=-1.1036665366070768,S_h=-0.8339423074712737,B_h=-0.2674371260106403,E_h=-0.46170161293353523,L_h=0.36517413231768375,A_h=0.15695245196430718,K_h=-2.0907714488769233,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.183, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.263, MAE_h(kcal/mol): 0.212)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.183, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.263, MAE_h(kcal/mol): 0.212)"""), +) + +entry( + index = 844, + label = "O=CCCO + C[O] <=> CO + O=[C]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8548561062407927,B_g=-0.2369644090513378,E_g=-0.5636682939303832,L_g=0.3974134898319998,A_g=-0.3090961229987846,K_g=-0.7996430910525641,S_h=-0.9521166327300938,B_h=-0.08292947966336028,E_h=-0.2598354403029673,L_h=0.35420043559214226,A_h=0.15818396903170262,K_h=-1.787143848094073,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19699999999999998, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.3, MAE_h(kcal/mol): 0.244)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19699999999999998, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.3, MAE_h(kcal/mol): 0.244)"""), +) + +entry( + index = 845, + label = "O=CCCO + [CH3] <=> C + O=[C]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.28442179889846897,B_g=-0.0581598595994962,E_g=-0.43542924882909934,L_g=0.21297181761333037,A_g=-0.016134339674627064,K_g=0.024645002265377643,S_h=-0.18368663496901638,B_h=0.17571109586588404,E_h=-0.21967185689666027,L_h=0.16634276960319733,A_h=-0.0854951402204341,K_h=-0.9030318810439043,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.095, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.193, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.095, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.193, MAE_h(kcal/mol): 0.154)"""), +) + +entry( + index = 846, + label = "O=CCCO + [H] <=> [H][H] + O=[C]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05770537115795741,B_g=0.336380090408581,E_g=-0.4575525732898102,L_g=0.18062983367673127,A_g=-0.552254769680772,K_g=0.841104165654877,S_h=-0.006736691577002396,B_h=1.0131427016947783,E_h=-0.061465896488754175,L_h=0.1480019618494868,A_h=-1.1971078940957054,K_h=-0.22434135911053465,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.455, MAE_h(kcal/mol): 0.29600000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.455, MAE_h(kcal/mol): 0.29600000000000004)"""), +) + +entry( + index = 847, + label = "O=CCCO + [OH] <=> O + O=[C]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25924167314547303,B_g=-1.4625951180829695,E_g=-0.06722763705406852,L_g=0.30061478224297195,A_g=0.25362654175484867,K_g=-0.36067323065470275,S_h=-0.25447687496805027,B_h=-1.9622758377199319,E_h=0.403541753334039,L_h=0.270193378494811,A_h=0.5410684896519302,K_h=-1.3871500367875302,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.221, MAE_g(kcal/mol): 0.158, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.428, MAE_h(kcal/mol): 0.337)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.221, MAE_g(kcal/mol): 0.158, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.428, MAE_h(kcal/mol): 0.337)"""), +) + +entry( + index = 848, + label = "O=CCCO + [O]O <=> OO + O=[C]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2676717006901441,B_g=-4.577556269967557,E_g=-0.07847256075278634,L_g=0.6034287021062928,A_g=-0.07765154937452272,K_g=-1.9490956729153068,S_h=0.0009456291767500644,B_h=-6.9538710779293265,E_h=0.40454602618066504,L_h=0.6866440696602986,A_h=-0.19022540416018735,K_h=-3.726856533829224,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.599, MAE_g(kcal/mol): 0.444, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.156, MAE_h(kcal/mol): 0.858)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.599, MAE_g(kcal/mol): 0.444, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.156, MAE_h(kcal/mol): 0.858)"""), +) + +entry( + index = 849, + label = "O=CCCO + [O][O] <=> [O]O + O=[C]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05901019281269781,B_g=0.3736701339909653,E_g=-0.4779092571955073,L_g=0.17246370264650202,A_g=-0.5082793477325268,K_g=0.30806985877595505,S_h=-0.1619151725275614,B_h=0.9045786078368832,E_h=-0.12103320416527372,L_h=0.27050125776165984,A_h=-1.0454773551726426,K_h=-0.8119949140201908,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.54, MAE_h(kcal/mol): 0.33)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.54, MAE_h(kcal/mol): 0.33)"""), +) + +entry( + index = 850, + label = "O=CCCO + [O] <=> [OH] + O=[C]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5661826412763156,B_g=0.8384065568405821,E_g=-0.3987403028629438,L_g=-0.00392912588169019,A_g=-0.0657468843897002,K_g=1.1485289440621962,S_h=0.8095538712616035,B_h=1.8982369502153695,E_h=-0.0019499020233761015,L_h=-0.11752191443144985,A_h=-1.0326783742222116,K_h=0.7279951873815941,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34299999999999997, MAE_h(kcal/mol): 0.244)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34299999999999997, MAE_h(kcal/mol): 0.244)"""), +) + +entry( + index = 851, + label = "O=CCO + CO[O] <=> COO + O=[C]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6416350530304893,B_g=-0.24556303714690236,E_g=-0.48411082528489147,L_g=0.32460004322224495,A_g=-0.010973696725541443,K_g=-0.9315693568972998,S_h=-0.6967894245488419,B_h=-0.02578122336922462,E_h=-0.21710619633958644,L_h=0.26554586765714017,A_h=0.1885393986512531,K_h=-1.9326827758087688,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.161, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.258, MAE_h(kcal/mol): 0.221)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.161, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.258, MAE_h(kcal/mol): 0.221)"""), +) + +entry( + index = 852, + label = "O=CCO + C[O] <=> CO + O=[C]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.48743152309161836,B_g=0.4713045138757258,E_g=-0.6384609643984523,L_g=0.27986958402434653,A_g=0.3716909101326512,K_g=-0.4719495942443615,S_h=-0.39168107110162353,B_h=1.7002192684204123,E_h=-0.28170952916670516,L_h=0.07771752350313318,A_h=0.5391405790047575,K_h=-0.957211301550569,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.258, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.483, MAE_h(kcal/mol): 0.408)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.258, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.483, MAE_h(kcal/mol): 0.408)"""), +) + +entry( + index = 853, + label = "O=CCO + [CH3] <=> C + O=[C]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34064641739205803,B_g=0.09932771585242924,E_g=-0.2898316774445274,L_g=0.1726176422799265,A_g=-0.21196021430796985,K_g=0.0839704048036588,S_h=-0.22514037911259477,B_h=0.6116388158889291,E_h=-0.024982203367164488,L_h=0.07907365836901507,A_h=-0.31449867108610857,K_h=-0.8206741771618348,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27, MAE_h(kcal/mol): 0.22)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27, MAE_h(kcal/mol): 0.22)"""), +) + +entry( + index = 854, + label = "O=CCO + [H] <=> [H][H] + O=[C]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1391321067807459,B_g=0.571973703676568,E_g=-0.5025542594608849,L_g=0.18932375773584426,A_g=-0.5025029462497435,K_g=0.6715506551259701,S_h=-0.09712857823208025,B_h=1.8320722296778027,E_h=-0.02931450447925199,L_h=0.08088428167643573,A_h=-1.055725336483469,K_h=-0.321264684498049,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.192, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.594, MAE_h(kcal/mol): 0.426)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.192, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.594, MAE_h(kcal/mol): 0.426)"""), +) + +entry( + index = 855, + label = "O=CCO + [OH] <=> O + O=[C]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4484041607891584,B_g=-1.9622025331325867,E_g=-0.06618671191377,L_g=0.4118398326214892,A_g=0.22213489103145115,K_g=-0.7995404646302812,S_h=-0.6216668834377206,B_h=-2.506239858571988,E_h=0.5532663729861326,L_h=0.3770348145500992,A_h=0.33173257957091007,K_h=-1.9268990438672513,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.53, MAE_h(kcal/mol): 0.426)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.53, MAE_h(kcal/mol): 0.426)"""), +) + +entry( + index = 856, + label = "O=CCO + [O]O <=> OO + O=[C]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5419188228651318,B_g=-1.0990116953106714,E_g=-0.21512697248127238,L_g=0.33806609591751524,A_g=0.27113167721282655,K_g=-0.7618765676524373,S_h=-0.5780726453436691,B_h=-1.1204166348154017,E_h=0.0872691112341823,L_h=0.28702411174921527,A_h=0.4337139214852272,K_h=-1.7995982974839826,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.207, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.332, MAE_h(kcal/mol): 0.272)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.207, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.332, MAE_h(kcal/mol): 0.272)"""), +) + +entry( + index = 857, + label = "O=CCO + [O][O] <=> [O]O + O=[C]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2219956123154957,B_g=0.3391583342689552,E_g=-0.5164674701389596,L_g=0.22843908554311826,A_g=-0.3495895770481439,K_g=0.00018326146836241555,S_h=-0.40066088305138187,B_h=1.0289764925612908,E_h=-0.0936905930856013,L_h=0.2992366560008866,A_h=-0.756144148922061,K_h=-1.1902319238027474,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.127, MAE_g(kcal/mol): 0.102, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.573, MAE_h(kcal/mol): 0.35)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.127, MAE_g(kcal/mol): 0.102, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.573, MAE_h(kcal/mol): 0.35)"""), +) + +entry( + index = 858, + label = "O=CCO + [O] <=> [OH] + O=[C]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0358166213767505,B_g=0.3322090593886524,E_g=-0.3341736223294975,L_g=0.17057977475173638,A_g=-0.21349961064221412,K_g=0.6266735867533817,S_h=-0.1371895352161043,B_h=1.0533795896884302,E_h=0.12612054252701438,L_h=0.1332164265820071,A_h=-0.5104564939766723,K_h=-0.17345331457565905,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.102, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34, MAE_h(kcal/mol): 0.22699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.102, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34, MAE_h(kcal/mol): 0.22699999999999998)"""), +) + +entry( + index = 859, + label = "OO + CC(=O)O[O] <=> CC(=O)OO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6426906390882569,B_g=-0.7319389741807533,E_g=-0.5175523780316651,L_g=0.34396711519878503,A_g=0.16587362024418958,K_g=-0.6698866409932394,S_h=0.06057891098188008,B_h=-3.2682190526467085,E_h=-0.6050414030278821,L_h=0.47971988050292796,A_h=1.1753730839479228,K_h=-2.6150458575681212,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13, MAE_g(kcal/mol): 0.109, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42200000000000004, MAE_h(kcal/mol): 0.34299999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13, MAE_g(kcal/mol): 0.109, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42200000000000004, MAE_h(kcal/mol): 0.34299999999999997)"""), +) + +entry( + index = 860, + label = "OO + CCCCO[O] <=> CCCCOO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8895145151374926,B_g=-1.155360931602747,E_g=-0.42880251413311443,L_g=0.4227109029247477,A_g=0.0310298318231242,K_g=-0.9577904077905941,S_h=-0.2465379881585904,B_h=-3.6394188220441483,E_h=-0.46303575642321365,L_h=0.5398516335020038,A_h=1.0850325105039864,K_h=-2.7889976433377264,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.135, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.473, MAE_h(kcal/mol): 0.371)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.135, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.473, MAE_h(kcal/mol): 0.371)"""), +) + +entry( + index = 861, + label = "OO + [H] <=> [H][H] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7460574377033936,B_g=-1.2286655189477131,E_g=-0.1990805983114593,L_g=0.36738060039676723,A_g=-0.35404649595871784,K_g=0.3919816199097379,S_h=-0.2066236403492563,B_h=-3.6079345017794857,E_h=-0.17959623899516725,L_h=0.5358052202805615,A_h=0.5898160402363327,K_h=-1.7371427890660713,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.193, MAE_g(kcal/mol): 0.136, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45399999999999996, MAE_h(kcal/mol): 0.34600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.193, MAE_g(kcal/mol): 0.136, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45399999999999996, MAE_h(kcal/mol): 0.34600000000000003)"""), +) + +entry( + index = 862, + label = "OO + [OH] <=> O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5862607677501018,B_g=-1.5953277343884997,E_g=-0.10671681825680182,L_g=0.3648735835095694,A_g=0.7040245873197901,K_g=-0.2871780513826397,S_h=0.05112994967311394,B_h=-4.419042430292802,E_h=-0.15981133087076085,L_h=0.523072213458741,A_h=2.3176491467095937,K_h=-2.2994256262956347,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.174, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.442)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.174, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.442)"""), +) + +entry( + index = 863, + label = "[CH2] + CC <=> [CH3] + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06180309759054102,B_g=-0.1851600571746502,E_g=-0.15657859856884784,L_g=0.1126324984555406,A_g=0.27130027776371995,K_g=0.684892090022754,S_h=0.05789596308505432,B_h=-0.25461615368400564,E_h=0.021294982623712686,L_h=0.16871050777443974,A_h=0.33296409663830556,K_h=-0.3569933403699855,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20800000000000002, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20800000000000002, MAE_h(kcal/mol): 0.134)"""), +) + +entry( + index = 864, + label = "[CH2] + [H][H] <=> [CH3] + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23700106134501028,B_g=-0.09796425052781287,E_g=-0.08129478736556754,L_g=0.14817789285911473,A_g=0.15761952370914636,K_g=1.28623894184845,S_h=-0.10931913110754811,B_h=-0.12425127554971775,E_h=0.06694174916342316,L_h=0.17434030008253318,A_h=0.30366425307652256,K_h=0.24147997163178772,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13699999999999998, MAE_h(kcal/mol): 0.091)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13699999999999998, MAE_h(kcal/mol): 0.091)"""), +) + +entry( + index = 865, + label = "[CH2]C(=C)CO + C=C(C)C <=> C=C(C)CO + [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.33190851058053805,B_g=-1.896404335531745,E_g=0.7736566148387735,L_g=0.04310309735884014,A_g=0.2491256400918677,K_g=-0.257086518277531,S_h=0.04096993386710162,B_h=-4.266400288064379,E_h=0.7602492058133792,L_h=0.29900208132138273,A_h=1.4540331422810775,K_h=-2.2668857199732044,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.522, MAE_g(kcal/mol): 0.387, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.807, MAE_h(kcal/mol): 0.621)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.522, MAE_g(kcal/mol): 0.387, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.807, MAE_h(kcal/mol): 0.621)"""), +) + +entry( + index = 866, + label = "[CH2]C(=C)CO + C=O <=> C=C(C)CO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7156067121202948,B_g=-1.957599005047323,E_g=-0.22982454224393808,L_g=0.43288557964822905,A_g=0.6225172166509222,K_g=-0.976402442517481,S_h=-0.39032493623574166,B_h=-4.105753284897886,E_h=-0.26350800012895004,L_h=0.6152893843387085,A_h=1.8945204076369795,K_h=-2.894101760672939,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.552, MAE_h(kcal/mol): 0.40399999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.552, MAE_h(kcal/mol): 0.40399999999999997)"""), +) + +entry( + index = 867, + label = "[CH2]C(=C)CO + [H][H] <=> C=C(C)CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05241277995165084,B_g=0.14206429027454454,E_g=-0.060864798872525445,L_g=0.05345370509194937,A_g=0.09153543821765933,K_g=1.3391795148289845,S_h=0.2132577055039757,B_h=0.22472987342346296,E_h=0.15156456479445216,L_h=0.06941211375694852,A_h=-0.024124539695228386,K_h=0.35359200751717906,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17300000000000001, MAE_h(kcal/mol): 0.11)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17300000000000001, MAE_h(kcal/mol): 0.11)"""), +) + +entry( + index = 868, + label = "[CH2]C=C + [CH]=O <=> C=CC + [C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34055845188724404,B_g=-0.3922821687178522,E_g=-0.1571503743501386,L_g=0.17505135457977936,A_g=0.37222603362026946,K_g=0.0709661710086618,S_h=-0.23409086922741515,B_h=-0.5430330525927752,E_h=-0.04349161167176845,L_h=0.20120643134446328,A_h=0.5749205480878355,K_h=-1.0652695937557837,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.085)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.085)"""), +) + +entry( + index = 869, + label = "[CH2]OC + C=O <=> COC + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6586490477532561,B_g=-0.24390635347290612,E_g=-0.3514075308142991,L_g=0.29218475469830085,A_g=0.18911850489127835,K_g=-0.34280890271873454,S_h=-0.6339527322767369,B_h=-0.18155347147727782,E_h=-0.20298773281694596,L_h=0.25917569901686255,A_h=0.6615079266597097,K_h=-1.383484807420282,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.113, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17, MAE_h(kcal/mol): 0.135)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.113, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17, MAE_h(kcal/mol): 0.135)"""), +) + +entry( + index = 870, + label = "[CH2]OC + CC=O <=> COC + C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5426665296560504,B_g=-0.20438051997650034,E_g=-0.440560569943247,L_g=0.27325751024583056,A_g=0.02975433200332179,K_g=-0.5727214104674866,S_h=-0.5293177643005321,B_h=-0.05688435977969379,E_h=-0.2107213667818399,L_h=0.2360920844619327,A_h=0.13958659522228467,K_h=-1.6408132308360515,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.16399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.16399999999999998)"""), +) + +entry( + index = 871, + label = "[CH3] + CCC <=> C + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.018905253076266785,B_g=-0.11986033076775426,E_g=-0.17480944944154095,L_g=0.08479874664065692,A_g=0.27915852952710035,K_g=0.45158557987992987,S_h=0.10736922908417204,B_h=-0.12817307097267344,E_h=0.00024923559697288513,L_h=0.10432708870935593,A_h=0.3150704468673993,K_h=-0.5742388154255275,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.131, MAE_h(kcal/mol): 0.084)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.131, MAE_h(kcal/mol): 0.084)"""), +) + +entry( + index = 872, + label = "[CH3] + CCC <=> C + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.030626656592726887,B_g=-0.1178517850745022,E_g=-0.17063841842161237,L_g=0.092239162256171,A_g=0.2934162717656963,K_g=0.529361747052939,S_h=0.08444688462140108,B_h=-0.11578459571137416,E_h=0.0016493532152617397,L_h=0.12650905683994268,A_h=0.32958475516170266,K_h=-0.48774673281720177,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14400000000000002, MAE_h(kcal/mol): 0.09300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14400000000000002, MAE_h(kcal/mol): 0.09300000000000001)"""), +) + +entry( + index = 873, + label = "[CH3] + CO <=> C + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07268149835253401,B_g=-2.2979595345487356,E_g=-0.04377749956241383,L_g=0.26867597353677014,A_g=0.015679851233088272,K_g=-0.08251164351549398,S_h=0.6951767236272526,B_h=-4.968174424552679,E_h=-0.02046664078671457,L_h=0.3990188602948546,A_h=0.44335347472109027,K_h=-1.883678659168659,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.626, MAE_h(kcal/mol): 0.501)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.626, MAE_h(kcal/mol): 0.501)"""), +) + +entry( + index = 874, + label = "[CH3] + [OH] <=> O + [CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04987644122951502,B_g=-0.9448521481242076,E_g=0.11377605001812206,L_g=0.09136683766676591,A_g=0.7485644545905916,K_g=0.835511025640456,S_h=0.2489130567885673,B_h=-1.4426416094076695,E_h=0.22558020663666456,L_h=0.09972356062409206,A_h=1.107888880838147,K_h=-0.10184206319836157,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18600000000000003, MAE_g(kcal/mol): 0.138, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28800000000000003, MAE_h(kcal/mol): 0.23199999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18600000000000003, MAE_g(kcal/mol): 0.138, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28800000000000003, MAE_h(kcal/mol): 0.23199999999999998)"""), +) + +entry( + index = 875, + label = "[CH3] + [O]O <=> C + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6877436384704732,B_g=-4.960030284898653,E_g=0.3318791887456001,L_g=0.5628692739283232,A_g=0.7277092994909488,K_g=-1.4993133858840633,S_h=-0.17440627421114363,B_h=-8.274768428674477,E_h=0.3570959667922684,L_h=0.7184802519442174,A_h=2.0372810914913013,K_h=-3.684596439224851,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.585, MAE_g(kcal/mol): 0.466, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.188, MAE_h(kcal/mol): 0.9590000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.585, MAE_g(kcal/mol): 0.466, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.188, MAE_h(kcal/mol): 0.9590000000000001)"""), +) + +entry( + index = 876, + label = "[CH]=C + CCC <=> C=C + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07109078880714824,B_g=-0.22954598481202726,E_g=-0.188773973330757,L_g=0.10292697109106706,A_g=0.39260470890217014,K_g=0.33119012562455735,S_h=0.09432834299550252,B_h=-0.3724899301347113,E_h=-0.0242931402461218,L_h=0.11049200450506759,A_h=0.5043648827683056,K_h=-0.5961275652067343,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.085, MAE_h(kcal/mol): 0.066)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.085, MAE_h(kcal/mol): 0.066)"""), +) + +entry( + index = 877, + label = "[CH]=C + CCC <=> C=C + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11433316488194381,B_g=-0.21217279761127025,E_g=-0.1922999239820499,L_g=0.11668624213571722,A_g=0.376572995649826,K_g=0.29623116791974297,S_h=0.015291336920159954,B_h=-0.3127906742009709,E_h=-0.031308389255035075,L_h=0.14521638753037808,A_h=0.4862659801528334,K_h=-0.6911449713232796,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.113, MAE_h(kcal/mol): 0.081)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.113, MAE_h(kcal/mol): 0.081)"""), +) + +entry( + index = 878, + label = "[CH]=C + [H] <=> [H][H] + [C]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.194205843253019,B_g=-0.09328008739646952,E_g=-0.09954762961446413,L_g=0.13230744969892955,A_g=0.07435284294399923,K_g=1.1238692808793496,S_h=-0.061817758508010016,B_h=-0.13240274566247798,E_h=0.05886358363800787,L_h=0.16434888482741428,A_h=0.1657929851981101,K_h=-0.07341454422598367,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.133)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.133)"""), +) + +entry( + index = 879, + label = "[CH]=C=C + [CH]=O <=> C=C=C + [C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5359811512901895,B_g=-0.33864520215754046,E_g=-0.1616952587655265,L_g=0.21271525155762297,A_g=0.3556738577977761,K_g=0.0785458653401313,S_h=-0.38632250576670657,B_h=-0.595812355481151,E_h=-0.0902745993153259,L_h=0.19607511023031565,A_h=0.732540071796982,K_h=-0.9590145943992551,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.067, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.121)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.067, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.121)"""), +) + +entry( + index = 880, + label = "[CH]=C=C + [O]O <=> C=C=C + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9684635557080212,B_g=-5.012201159712066,E_g=0.20860286420757038,L_g=0.6535470484740463,A_g=0.8401878583130649,K_g=-1.9418971624380312,S_h=-0.47152442763776065,B_h=-8.367982541942336,E_h=0.17931035110452187,L_h=0.8274768428674478,A_h=2.2633304474869735,K_h=-4.209288684063916,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.466, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2, MAE_h(kcal/mol): 0.976)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.466, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2, MAE_h(kcal/mol): 0.976)"""), +) + +entry( + index = 881, + label = "[CH]=CC + [CH]=O <=> C=CC + [C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.36968969489813364,B_g=-0.33835198380816056,E_g=-0.08696123196733342,L_g=0.1668778930908156,A_g=0.2430413593422355,K_g=0.1468804016631088,S_h=-0.24381838796809216,B_h=-0.5024296416623985,E_h=0.024461740797015227,L_h=0.1401803623797789,A_h=0.6126284278180861,K_h=-0.8595915825832773,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.096, MAE_h(kcal/mol): 0.077)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.096, MAE_h(kcal/mol): 0.077)"""), +) + +entry( + index = 882, + label = "[CH]=CC=C + OO <=> C=CC=C + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.606250928719074,B_g=-1.8096043736565706,E_g=-0.1619298334450304,L_g=0.3561210157805804,A_g=0.1622743650055517,K_g=-0.4138850306084138,S_h=0.020576597667732018,B_h=-4.513260816407287,E_h=-0.20303904602808745,L_h=0.49442478072432816,A_h=1.1711947224692598,K_h=-2.2172218620469897,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.212, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.604, MAE_h(kcal/mol): 0.48200000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.212, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.604, MAE_h(kcal/mol): 0.48200000000000004)"""), +) + +entry( + index = 883, + label = "[CH]=CC=C + [CH]=O <=> C=CC=C + [C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3878985543946233,B_g=-0.3610544145088966,E_g=-0.16546311455505774,L_g=0.18003606651923704,A_g=0.3565241910109777,K_g=0.07710176496943547,S_h=-0.23993324483880893,B_h=-0.561095302914575,E_h=-0.06540968328791336,L_h=0.15874108389552435,A_h=0.6622043202394869,K_h=-0.9325076556153153,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.1)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.1)"""), +) + +entry( + index = 884, + label = "[CH]=CC=C + [O]O <=> C=CC=C + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8720460319731872,B_g=-4.947524522297602,E_g=0.2526735821193641,L_g=0.6180089845292068,A_g=0.7674843685843273,K_g=-1.7892110374572012,S_h=-0.34780827557566124,B_h=-8.255386695780468,E_h=0.2558550012101356,L_h=0.7502797819344639,A_h=2.164185993102907,K_h=-3.83832348934598,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5770000000000001, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.213, MAE_h(kcal/mol): 0.991)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5770000000000001, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.213, MAE_h(kcal/mol): 0.991)"""), +) + +entry( + index = 885, + label = "[CH]=O + [CH]=O <=> C=O + [C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2959672714053011,B_g=-0.4207463399839026,E_g=-0.12585664601257252,L_g=0.1629634281265944,A_g=0.35966895780807673,K_g=0.4033878137006146,S_h=-0.09209255308148105,B_h=-0.6906171782943958,E_h=-0.01950635069249551,L_h=0.10794833532419726,A_h=0.7051094952124956,K_h=-0.4637614718379288,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.078, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.125)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.078, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.125)"""), +) + +entry( + index = 886, + label = "[CH]=O + [OH] <=> O + [C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07993865249968565,B_g=1.4587979404585003,E_g=-0.24364978741719873,L_g=-0.024908898779819524,A_g=-0.09690133401131085,K_g=1.5897859075852205,S_h=0.38965053403216793,B_h=1.6541033525216937,E_h=-0.14006307504002696,L_h=-0.060417640889721166,A_h=0.04270725258717732,K_h=0.8535146322923797,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37200000000000005, MAE_h(kcal/mol): 0.293)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37200000000000005, MAE_h(kcal/mol): 0.293)"""), +) + +entry( + index = 887, + label = "[H] + CCC <=> [H][H] + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2061691519077175,B_g=0.09822081658352023,E_g=-0.043249706533530066,L_g=0.01768839692634035,A_g=0.0262650336457014,K_g=1.4484693241015945,S_h=0.332055119755228,B_h=0.17500737182737236,E_h=0.22022897176048203,L_h=0.06076217245024249,A_h=-0.14509176973189164,K_h=0.31369965108404846,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.309, MAE_h(kcal/mol): 0.195)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.309, MAE_h(kcal/mol): 0.195)"""), +) + +entry( + index = 888, + label = "[H] + CCC <=> [H][H] + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10118232191225686,B_g=0.09186530886071168,E_g=-0.057199569505277145,L_g=0.050748765818920114,A_g=0.009097099289510307,K_g=1.4051609738981885,S_h=0.19125166838301688,B_h=0.21776593762569116,E_h=0.18641356561824912,L_h=0.11929588544519802,A_h=-0.14954135818373107,K_h=0.2090866744840472,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35700000000000004, MAE_h(kcal/mol): 0.222)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35700000000000004, MAE_h(kcal/mol): 0.222)"""), +) + +entry( + index = 889, + label = "[H][H] + CC(C)(C)O[O] <=> CC(C)(C)OO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.38855096522199345,B_g=-0.07130337211044865,E_g=-0.20903536127290565,L_g=0.1955546476601664,A_g=0.05936938529068814,K_g=0.6351989102616014,S_h=-0.285338106240281,B_h=-0.0035626029449653583,E_h=-0.035999882845112914,L_h=0.196419641790837,A_h=0.1581619776554991,K_h=-0.4275343447720465,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.15, MAE_h(kcal/mol): 0.10800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.15, MAE_h(kcal/mol): 0.10800000000000001)"""), +) + +entry( + index = 890, + label = "[H][H] + CC(C)CO[O] <=> CC(C)COO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5374325821196199,B_g=-0.17607761880260886,E_g=-0.212656607887747,L_g=0.23642195510498504,A_g=-0.03136703292491104,K_g=0.5557440680383924,S_h=-0.428780522756911,B_h=-0.13577475668034644,E_h=-0.03086123127223078,L_h=0.20686554548749467,A_h=0.1443220715647695,K_h=-0.4734889905786058,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.078, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.15, MAE_h(kcal/mol): 0.11599999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.078, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.15, MAE_h(kcal/mol): 0.11599999999999999)"""), +) + +entry( + index = 891, + label = "[H][H] + CC(C)O[O] <=> CC(C)OO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.45000220079327863,B_g=-0.07998996571082714,E_g=-0.19908792877019377,L_g=0.20912332677771966,A_g=0.018113563532941152,K_g=0.6306027126350718,S_h=-0.34447291685146525,B_h=-0.021448922257137116,E_h=-0.03663030229627962,L_h=0.19951309537679454,A_h=0.20074461244418998,K_h=-0.40484657498877946,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.136, MAE_h(kcal/mol): 0.10300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.136, MAE_h(kcal/mol): 0.10300000000000001)"""), +) + +entry( + index = 892, + label = "[H][H] + CCCCO[O] <=> CCCCOO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.38784724118348174,B_g=-0.12817307097267344,E_g=-0.2135949066057626,L_g=0.2028484541009905,A_g=0.1328205818103443,K_g=0.6644254492360393,S_h=-0.3011572361893248,B_h=-0.06386295649493458,E_h=-0.037246060829977334,L_h=0.2187482190961137,A_h=0.22262603176666243,K_h=-0.4530663325442983,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.078, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.158, MAE_h(kcal/mol): 0.11599999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.078, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.158, MAE_h(kcal/mol): 0.11599999999999999)"""), +) + +entry( + index = 893, + label = "[H][H] + CCCO[O] <=> CCCOO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4089956146325045,B_g=-0.12410466637502782,E_g=-0.2130671135768788,L_g=0.20565601979630274,A_g=0.08990807637860107,K_g=0.6911742931582174,S_h=-0.33128542158810587,B_h=-0.054157429130461045,E_h=-0.031616268521883935,L_h=0.22264802314286591,A_h=0.20718075521307802,K_h=-0.42220510127206745,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.11699999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.11699999999999999)"""), +) + +entry( + index = 894, + label = "[H][H] + CCO[O] <=> CCOO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4278715458738333,B_g=-0.14525303982405055,E_g=-0.19427181738162946,L_g=0.20668961447786674,A_g=0.04467914598675691,K_g=0.732452106292168,S_h=-0.30105460976704174,B_h=-0.14218890807303097,E_h=-0.027525872548034815,L_h=0.19472630582316827,A_h=0.21818377377355747,K_h=-0.28357879614400183,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.09300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.09300000000000001)"""), +) + +entry( + index = 895, + label = "[H][H] + CO[O] <=> COO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4704835024974622,B_g=-0.17172332631431786,E_g=-0.19298165664435807,L_g=0.2198477879062882,A_g=0.05038957334092978,K_g=0.6394065935752024,S_h=-0.36145025928055946,B_h=-0.18389188781358223,E_h=-0.0460059590177008,L_h=0.21321372275156875,A_h=0.27310357061240614,K_h=-0.4401940470065222,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.128, MAE_h(kcal/mol): 0.098)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.128, MAE_h(kcal/mol): 0.098)"""), +) + +entry( + index = 896, + label = "[OH] + [H][H] <=> O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.029805645214463265,B_g=-0.7705998135464883,E_g=0.07910298020395304,L_g=0.1130869868970794,A_g=0.6648652767601091,K_g=1.0948040119970706,S_h=0.0961462967616577,B_h=-1.1658288266756083,E_h=0.192094671137484,L_h=0.17423767366025023,A_h=0.9583255312782124,K_h=0.015188710497877,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.15, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.243, MAE_h(kcal/mol): 0.18899999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.15, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.243, MAE_h(kcal/mol): 0.18899999999999997)"""), +) + +entry( + index = 897, + label = "[O] + O <=> [OH] + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6717998907229429,B_g=-0.277780403285015,E_g=-0.6725402670551272,L_g=0.3641551985535887,A_g=-1.926334598544695,K_g=0.14265805743203874,S_h=-0.157304313983563,B_h=-1.770496376308031,E_h=-0.5365749184476837,L_h=0.3604166645989954,A_h=-2.3994204138929036,K_h=-1.433522518741956,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.519, MAE_h(kcal/mol): 0.41)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.519, MAE_h(kcal/mol): 0.41)"""), +) + +entry( + index = 898, + label = "[O]C=O + OO <=> O=CO + [O]O", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.906037369125048,B_g=-5.729787095690674,E_g=-0.20780384420551026,L_g=0.7957946002169533,A_g=0.7063630036560945,K_g=-2.418384310639046,S_h=0.22929674921505436,B_h=-11.252466740755615,E_h=-0.390625485043856,L_h=1.05804176144357,A_h=2.552333783094503,K_h=-5.1440247991345185,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.621, MAE_g(kcal/mol): 0.47700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.508, MAE_h(kcal/mol): 1.197)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.621, MAE_g(kcal/mol): 0.47700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.508, MAE_h(kcal/mol): 1.197)"""), +) + +entry( + index = 899, + label = "[O]O + CC(=O)CO[O] <=> CC(=O)COO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0270632428315871,B_g=-5.083966350722787,E_g=0.04881352471301301,L_g=0.7043251361279045,A_g=0.7600732748037514,K_g=-2.3900740790064203,S_h=-0.510141284251089,B_h=-8.336256316539435,E_h=0.03223935751431614,L_h=0.8153962468729972,A_h=2.186426604903369,K_h=-4.466851682159189,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.601, MAE_g(kcal/mol): 0.486, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.234, MAE_h(kcal/mol): 1.013)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.601, MAE_g(kcal/mol): 0.486, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.234, MAE_h(kcal/mol): 1.013)"""), +) + +entry( + index = 900, + label = "[O]O + [OH] <=> O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.600005377877283,B_g=-6.5446042363236465,E_g=0.4910527697064597,L_g=0.6437022423936175,A_g=1.8399964555697939,K_g=-2.129930759436604,S_h=0.23801999510910532,B_h=-10.797193940132235,E_h=0.41788013061871443,L_h=0.7145364651450582,A_h=3.8057102784362047,K_h=-4.1816381937173945,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8059999999999999, MAE_g(kcal/mol): 0.633, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.656, MAE_h(kcal/mol): 1.34)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8059999999999999, MAE_g(kcal/mol): 0.633, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.656, MAE_h(kcal/mol): 1.34)"""), +) + +entry( + index = 901, + label = "[O]O + [O]O <=> OO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5905344251923134,B_g=-6.333135162750888,E_g=0.09728251786550467,L_g=0.7087234113686025,A_g=0.9093507364730404,K_g=-2.4279578897462986,S_h=0.11537409002224233,B_h=-9.809883775017822,E_h=0.06536570053550637,L_h=0.7748588100712309,A_h=2.2294050844637234,K_h=-4.537378025643781,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.769, MAE_g(kcal/mol): 0.628, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.492, MAE_h(kcal/mol): 1.225)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.769, MAE_g(kcal/mol): 0.628, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.492, MAE_h(kcal/mol): 1.225)"""), +) + +entry( + index = 902, + label = "[O]OCCCCO + OO <=> OCCCCOO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3923041600940558,B_g=-7.079441836051254,E_g=0.31427142686533915,L_g=0.7319463046394877,A_g=0.12399470949401036,K_g=-2.0199225652080135,S_h=1.028375394945062,B_h=-14.633296300481662,E_h=0.23815194336632625,L_h=1.1858189876445806,A_h=1.867353727566935,K_h=-5.879958873325571,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.7879999999999999, MAE_g(kcal/mol): 0.591, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.965, MAE_h(kcal/mol): 1.5330000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.7879999999999999, MAE_g(kcal/mol): 0.591, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.965, MAE_h(kcal/mol): 1.5330000000000001)"""), +) + +entry( + index = 903, + label = "[O]OCCCCO + [O]O <=> OCCCCOO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6690656296149757,B_g=-4.9754609005347685,E_g=0.24408961494126852,L_g=0.5680079255012053,A_g=1.2281963695887055,K_g=-1.777460312105803,S_h=0.01763708371519887,B_h=-8.354157296769076,E_h=0.2190194460692901,L_h=0.6955725683989155,A_h=2.776792429544789,K_h=-3.681788873529539,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.597, MAE_g(kcal/mol): 0.474, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.202, MAE_h(kcal/mol): 0.966)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.597, MAE_g(kcal/mol): 0.474, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.202, MAE_h(kcal/mol): 0.966)"""), +) + +entry( + index = 904, + label = "[O]OCO + [O]O <=> OCOO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7783187865939134,B_g=-6.414393297822783,E_g=0.16007522738520272,L_g=0.7546927180926306,A_g=1.083800993436591,K_g=-2.476228960512959,S_h=0.24630341347908652,B_h=-11.396818134155323,E_h=0.1369842823715384,L_h=0.9232859385273186,A_h=2.9290827097539567,K_h=-4.965315545646225,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.759, MAE_g(kcal/mol): 0.599, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.672, MAE_h(kcal/mol): 1.3559999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.759, MAE_g(kcal/mol): 0.599, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.672, MAE_h(kcal/mol): 1.3559999999999999)"""), +) + +entry( + index = 905, + label = "[CH2]C(=C)CO <=> C=C(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0755403772589877,B_g=-1.8734599996927708,E_g=0.30626656592726886,L_g=0.13155241244927637,A_g=0.1453996489987405,K_g=-0.27303759648379566,S_h=0.1959578228905637,B_h=-4.23573697917798,E_h=0.2625990232458725,L_h=0.3339683694849316,A_h=0.6805891107456044,K_h=-1.1753877448653918,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.569, MAE_h(kcal/mol): 0.425)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.569, MAE_h(kcal/mol): 0.425)"""), +) + +entry( + index = 906, + label = "[CH2]C=C=C <=> C=C=[C]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3515907922826615,B_g=0.27044994455051835,E_g=0.021888749781206914,L_g=-0.09885856649342144,A_g=-0.040405488544545384,K_g=0.3422517878549128,S_h=0.38216613566424684,B_h=0.4131666456524331,E_h=0.05667177647639339,L_h=-0.08475476388824994,A_h=-0.3541271310047973,K_h=0.49751823431028575,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.094, MAE_h(kcal/mol): 0.066)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.094, MAE_h(kcal/mol): 0.066)"""), +) + +entry( + index = 907, + label = "[CH]=CC <=> C=[C]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.014506977835568816,B_g=-0.004456918910573946,E_g=-0.021023755650536314,L_g=0.008085495984149774,A_g=-0.039086005972335996,K_g=-0.06871572017717134,S_h=0.011985300030901978,B_h=0.020935790145722354,E_h=0.004530223497918913,L_h=-0.009844806080428965,A_h=0.03295041201156231,K_h=-0.025414700432499788,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.013999999999999999, MAE_g(kcal/mol): 0.01, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.015, MAE_h(kcal/mol): 0.012)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.013999999999999999, MAE_g(kcal/mol): 0.01, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.015, MAE_h(kcal/mol): 0.012)"""), +) + +entry( + index = 908, + label = "[CH2]C(OO)C(C)=O <=> CC(=O)C(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0335360378941478,B_g=-0.17031587823729452,E_g=0.20784782695791723,L_g=0.17163536080950392,A_g=-0.16119678757158074,K_g=-0.3704227407715833,S_h=-1.1170592847150023,B_h=-0.610913100474214,E_h=0.05178236050048413,L_h=0.193157587653986,A_h=0.8093339574995686,K_h=-0.6401836222010591,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.187, MAE_g(kcal/mol): 0.14800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.215, MAE_h(kcal/mol): 0.165)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.187, MAE_g(kcal/mol): 0.14800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.215, MAE_h(kcal/mol): 0.165)"""), +) + +entry( + index = 909, + label = "[CH2]C(C)(C)OO <=> CC(C)(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9427776283023451,B_g=-1.868138086651526,E_g=0.25907307259457957,L_g=0.3573745242241793,A_g=-0.3554466135770067,K_g=-0.9084564205074319,S_h=-0.9304331357934529,B_h=-3.996851989938204,E_h=0.24554837622943335,L_h=0.5664905205431644,A_h=0.7351717064826662,K_h=-2.0426763091198907,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.254, MAE_g(kcal/mol): 0.19899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.541, MAE_h(kcal/mol): 0.38799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.254, MAE_g(kcal/mol): 0.19899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.541, MAE_h(kcal/mol): 0.38799999999999996)"""), +) + +entry( + index = 910, + label = "CC(C)([C]=O)COO <=> CC(C)(C=O)CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5253666470426384,B_g=-3.131359388073656,E_g=0.5586909124496601,L_g=0.055425598491528956,A_g=0.6599172171143238,K_g=0.1186801269115003,S_h=1.0453673982916254,B_h=-6.062516617649476,E_h=0.4532642549301297,L_h=0.24706578118747416,A_h=1.4243521148651006,K_h=-0.8154475600841389,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.419, MAE_g(kcal/mol): 0.319, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.861, MAE_h(kcal/mol): 0.674)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.419, MAE_g(kcal/mol): 0.319, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.861, MAE_h(kcal/mol): 0.674)"""), +) + +entry( + index = 911, + label = "CC(C)([C]=O)OO <=> CC(C)(C=O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34448757776893424,B_g=-0.5784758205740664,E_g=0.3789700556560064,L_g=0.03635907532310324,A_g=0.47774798710334837,K_g=0.27413716529397014,S_h=-0.4657406956962429,B_h=-1.8962357349808519,E_h=0.18310019827025664,L_h=0.22750811728383713,A_h=1.1856430566349527,K_h=-0.1354009032848871,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.469, MAE_h(kcal/mol): 0.389)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.469, MAE_h(kcal/mol): 0.389)"""), +) + +entry( + index = 912, + label = "[CH2]C(C)(C=O)OO <=> CC(C)(C=O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5604795443808772,B_g=-3.167190670367876,E_g=0.5513604537151634,L_g=0.28796974092596533,A_g=0.10671681825680182,K_g=-0.8045691593221459,S_h=-0.2641677414150547,B_h=-6.058382238923219,E_h=0.4152558263917646,L_h=0.4778652744431003,A_h=1.3125406277878235,K_h=-1.8984128812249972,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39, MAE_g(kcal/mol): 0.302, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.851, MAE_h(kcal/mol): 0.6779999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39, MAE_g(kcal/mol): 0.302, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.851, MAE_h(kcal/mol): 0.6779999999999999)"""), +) + +entry( + index = 913, + label = "CC(C)([CH]O)OO <=> CC(C)(CO)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0328836270667776,B_g=2.439847893813652,E_g=0.6527993416831276,L_g=-0.1606176813315555,A_g=0.3902443011896622,K_g=1.5900278127234588,S_h=-1.6265188363037832,B_h=1.4923421196275566,E_h=0.20131638822548076,L_h=0.16725174648627494,A_h=1.3266004476405882,K_h=1.301640235649627,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.595, MAE_g(kcal/mol): 0.49, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.083, MAE_h(kcal/mol): 0.826)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.595, MAE_g(kcal/mol): 0.49, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.083, MAE_h(kcal/mol): 0.826)"""), +) + +entry( + index = 914, + label = "[CH2]C(C)(CO)OO <=> CC(C)(CO)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0023376055201303,B_g=-0.7469664145864714,E_g=0.5580385016222899,L_g=0.1736805587964285,A_g=-0.8811797835563699,K_g=-0.2348312455595993,S_h=-1.2513239668960423,B_h=-2.0829425189484807,E_h=0.47304183259580157,L_h=0.34362258363826365,A_h=-0.24355449145365027,K_h=-0.9536340376881346,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.43, MAE_h(kcal/mol): 0.311)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.43, MAE_h(kcal/mol): 0.311)"""), +) + +entry( + index = 915, + label = "[CH2]C(C)(COO)OO <=> CC(C)(COO)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13122254180622403,B_g=-0.6827735874484844,E_g=-0.6717778993467395,L_g=0.13294519960883072,A_g=-4.909083596693901,K_g=0.2597108225044808,S_h=0.2886368126708045,B_h=-2.115343146554956,E_h=-0.2752000818104722,L_h=0.12208145976430676,A_h=-4.504163717117777,K_h=-0.29645108168177786,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.7, MAE_g(kcal/mol): 1.317, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.736, MAE_h(kcal/mol): 1.295)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.7, MAE_g(kcal/mol): 1.317, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.736, MAE_h(kcal/mol): 1.295)"""), +) + +entry( + index = 916, + label = "[CH2]C(C)(COO)OO <=> CC(C)(CO[O])OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05852638253622103,B_g=-0.4643185867017506,E_g=-0.022335907764011207,L_g=0.07386903266752246,A_g=-0.08462281563102901,K_g=-0.4054256812288046,S_h=-0.14860305946571553,B_h=-0.4738261916803927,E_h=0.10280968375131513,L_h=0.08894778628438202,A_h=-0.1924905159091468,K_h=-0.45885006448581606,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.068, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14800000000000002, MAE_h(kcal/mol): 0.115)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.068, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14800000000000002, MAE_h(kcal/mol): 0.115)"""), +) + +entry( + index = 917, + label = "[CH2]C(C)(O)COO <=> CC(C)(O)CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2606197993875584,B_g=-0.8681755497613729,E_g=0.15478263617889618,L_g=-0.005116660196678642,A_g=-0.5860042016943945,K_g=-0.09712857823208025,S_h=0.34327072161900785,B_h=-1.205149407327448,E_h=0.2768860873194064,L_h=-0.007638338001345481,A_h=-1.2833727324832618,K_h=-0.45405594447345526,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.282, MAE_h(kcal/mol): 0.21100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.282, MAE_h(kcal/mol): 0.21100000000000002)"""), +) + +entry( + index = 918, + label = "C[C](C)C(O)OO <=> CC(C)C(O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.28233994861787187,B_g=0.12287314930763238,E_g=0.32457805184604144,L_g=-0.054714543994282785,A_g=0.30864163455724575,K_g=0.4603528085263879,S_h=-0.4593705270559653,B_h=-1.284897467900037,E_h=0.06617205099630101,L_h=0.1662548040983834,A_h=0.9642485419356857,K_h=0.012469110307378755,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6779999999999999, MAE_h(kcal/mol): 0.524)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6779999999999999, MAE_h(kcal/mol): 0.524)"""), +) + +entry( + index = 919, + label = "[CH2]C(C)C(O)OO <=> CC(C)C(O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8279679836026589,B_g=-0.8794791171299667,E_g=0.24491795677826667,L_g=0.17937632523313235,A_g=0.3313440652579818,K_g=0.06216962052726585,S_h=-1.0855383121566669,B_h=-2.739099210732008,E_h=-0.0588049399681319,L_h=0.476325878108856,A_h=1.2235268673748312,K_h=-0.8926226296409191,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.299, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7, MAE_h(kcal/mol): 0.523)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.299, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7, MAE_h(kcal/mol): 0.523)"""), +) + +entry( + index = 920, + label = "C[C](C)COO <=> CC(C)CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4719789160792995,B_g=-2.6779485239688374,E_g=0.5387374037743602,L_g=0.021360956752323156,A_g=0.5595778979565341,K_g=-0.16488400831503253,S_h=0.9950804513729785,B_h=-5.539429743273266,E_h=0.4356271712149307,L_h=0.22504508314904628,A_h=1.3195338854205334,K_h=-1.2080595994450432,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.365, MAE_g(kcal/mol): 0.28, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7490000000000001, MAE_h(kcal/mol): 0.5820000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.365, MAE_g(kcal/mol): 0.28, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7490000000000001, MAE_h(kcal/mol): 0.5820000000000001)"""), +) + +entry( + index = 921, + label = "[CH2]C(C)COO <=> CC(C)CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3197546099987426,B_g=-2.9536983901843965,E_g=0.4821535928027808,L_g=0.08401438755606577,A_g=0.5759468123106651,K_g=-0.022079341708303824,S_h=0.861402205890698,B_h=-5.928926337672009,E_h=0.3343862056327979,L_h=0.28047068164057526,A_h=1.3454543875057134,K_h=-1.2505615991876546,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8059999999999999, MAE_h(kcal/mol): 0.626)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8059999999999999, MAE_h(kcal/mol): 0.626)"""), +) + +entry( + index = 922, + label = "[CH2]C(C)CO <=> CC(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2624524140711826,B_g=-0.6288947157499343,E_g=0.30381819270994703,L_g=0.06238953428930075,A_g=-0.016090356922220085,K_g=0.0633718157597233,S_h=-0.4568781710862365,B_h=-1.7575068034305033,E_h=0.29771192058411133,L_h=0.2343914180355295,A_h=0.32163853789350827,K_h=-0.46048475678360884,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.135, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.385, MAE_h(kcal/mol): 0.28300000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.135, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.385, MAE_h(kcal/mol): 0.28300000000000003)"""), +) + +entry( + index = 923, + label = "C[C](C)OO <=> CC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5975570046599611,B_g=-2.6755514639626563,E_g=0.5074876581892012,L_g=-0.01652285398755539,A_g=0.46888546249334195,K_g=-0.19850149207143405,S_h=1.1846974274582025,B_h=-5.596321433511694,E_h=0.414522780518315,L_h=0.1635865171190266,A_h=0.960077510915757,K_h=-1.0678645761477954,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.762, MAE_h(kcal/mol): 0.593)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.762, MAE_h(kcal/mol): 0.593)"""), +) + +entry( + index = 924, + label = "[CH2]C(C)OO <=> CC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0228115767655792,B_g=-1.9857333056703208,E_g=0.23598212758091525,L_g=0.40201701791726374,A_g=-0.3316446140660962,K_g=-0.9563902901723051,S_h=-0.9772307843544792,B_h=-4.178464105085358,E_h=0.1990072937241143,L_h=0.6059430494522253,A_h=0.8178079677966466,K_h=-2.0534227616246628,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.569, MAE_h(kcal/mol): 0.419)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.569, MAE_h(kcal/mol): 0.419)"""), +) + +entry( + index = 925, + label = "CC(C[CH]O)OO <=> CC(CCO)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.45867413347618813,B_g=1.3872893155034858,E_g=0.19675684289262382,L_g=-0.2872660168874536,A_g=-0.008100156901618768,K_g=1.1643554044699744,S_h=0.26734183004709183,B_h=2.474249736654645,E_h=0.19803967317116075,L_h=-0.3313587261754508,A_h=-0.10783104798444532,K_h=1.5962953549414536,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.406, MAE_h(kcal/mol): 0.32)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.406, MAE_h(kcal/mol): 0.32)"""), +) + +entry( + index = 926, + label = "CC([CH]CO)OO <=> CC(CCO)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4825347766569747,B_g=-1.3984609346148587,E_g=2.3144530667013528,L_g=-0.2085222291614909,A_g=-1.5245081725545282,K_g=-0.5465736641615371,S_h=-0.05167973407820118,B_h=-2.5407003450828567,E_h=2.3573215893806894,L_h=-0.20430721538915536,A_h=-0.7308320749118442,K_h=-0.8478408572318794,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.084, MAE_g(kcal/mol): 0.605, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.218, MAE_h(kcal/mol): 0.773)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.084, MAE_g(kcal/mol): 0.605, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.218, MAE_h(kcal/mol): 0.773)"""), +) + +entry( + index = 927, + label = "CC([CH]O)COO <=> CC(CO)CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.14013637962737194,B_g=-0.16952418869396887,E_g=0.25206515404440083,L_g=-0.06758682953205886,A_g=0.3117570795194068,K_g=0.06914821724250664,S_h=0.0831200715904572,B_h=-0.33363116838314477,E_h=0.27138824326853395,L_h=-0.03675492009476606,A_h=0.6229717050924609,K_h=0.0885666024301882,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13, MAE_h(kcal/mol): 0.111)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13, MAE_h(kcal/mol): 0.111)"""), +) + +entry( + index = 928, + label = "C[C](CO)COO <=> CC(CO)CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7796455996248574,B_g=-1.2572323166360466,E_g=-0.08780423472180054,L_g=-0.03612450064359936,A_g=0.3716762492151822,K_g=-0.8222135734960792,S_h=1.3169682248634595,B_h=-1.8822418892566977,E_h=-0.037693218812781634,L_h=-0.0794548422232089,A_h=0.3931398323897884,K_h=-0.7098449715549804,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.16899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.418, MAE_h(kcal/mol): 0.315)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.16899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.418, MAE_h(kcal/mol): 0.315)"""), +) + +entry( + index = 929, + label = "[CH2]C(CO)COO <=> CC(CO)CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0164935321526174,B_g=-0.6286528106116958,E_g=0.12884014271751262,L_g=0.05284527701698615,A_g=-0.47985182876014887,K_g=-0.1004492760388072,S_h=-0.2687272867479117,B_h=-0.7674183944557168,E_h=0.31122928649052306,L_h=0.08565641031259302,A_h=-0.8799922492413815,K_h=-0.4319472809302135,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.127, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.205)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.127, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.205)"""), +) + +entry( + index = 930, + label = "C[C](COO)COO <=> CC(CO[O])COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2274128213202887,B_g=-3.2039382600039072,E_g=0.2964290903055744,L_g=0.19543736032041445,A_g=-0.00967620552953554,K_g=-1.2132935469814738,S_h=0.5264442244766094,B_h=-5.764533470092188,E_h=0.36945512021862975,L_h=0.36902995361202895,A_h=0.5637196071415248,K_h=-1.9714315806793183,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.402, MAE_g(kcal/mol): 0.303, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.831, MAE_h(kcal/mol): 0.629)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.402, MAE_g(kcal/mol): 0.303, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.831, MAE_h(kcal/mol): 0.629)"""), +) + +entry( + index = 931, + label = "[CH2]C(COO)COO <=> CC(CO[O])COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6381091023791965,B_g=0.6044622967878569,E_g=0.037957115327223505,L_g=0.09446762171145798,A_g=-0.30766668354555776,K_g=-0.08195452865167223,S_h=-0.9149878592398684,B_h=0.6991498322613499,E_h=0.09205590078780858,L_h=0.17302081751032378,A_h=-0.10871803349131941,K_h=-0.2531500619371064,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.185, MAE_g(kcal/mol): 0.125, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.255, MAE_h(kcal/mol): 0.168)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.185, MAE_g(kcal/mol): 0.125, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.255, MAE_h(kcal/mol): 0.168)"""), +) + +entry( + index = 932, + label = "[CH2]C(COO)OO <=> CC(CO[O])OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6552037321480426,B_g=2.610860165630724,E_g=0.06297597098806049,L_g=-0.12355488196994056,A_g=-0.3263960056121966,K_g=1.0148287072037123,S_h=-1.373405426660349,B_h=4.140939486823469,E_h=-0.02358941620761013,L_h=-0.07054833486079548,A_h=-0.2583913399322714,K_h=1.140450778536781,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.371, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.735, MAE_h(kcal/mol): 0.583)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.371, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.735, MAE_h(kcal/mol): 0.583)"""), +) + +entry( + index = 933, + label = "C[C](O)C(C)OO <=> CC(O)C(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.49809001009157644,B_g=1.8419536880519043,E_g=0.4064226236166962,L_g=-0.16790415731364514,A_g=0.3226208193639309,K_g=1.193501308398333,S_h=-1.0629238469607447,B_h=1.4836701869446471,E_h=-0.008276087911246687,L_h=0.1159092135098606,A_h=0.9405125165533856,K_h=0.9494263543745335,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.828, MAE_h(kcal/mol): 0.6509999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.828, MAE_h(kcal/mol): 0.6509999999999999)"""), +) + +entry( + index = 934, + label = "[CH2]C(O)C(C)OO <=> CC(O)C(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4074195660045878,B_g=-1.1692741422808217,E_g=-0.014360368660878883,L_g=0.028009682824511595,A_g=-0.8321316841638531,K_g=-0.23552763913937644,S_h=0.584889971966751,B_h=-1.56787516642781,E_h=0.15633669343060946,L_h=-0.022805057123018994,A_h=-1.8275566670973529,K_h=-0.4181073748394838,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.359, MAE_h(kcal/mol): 0.278)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.359, MAE_h(kcal/mol): 0.278)"""), +) + +entry( + index = 935, + label = "[CH2]C(OO)C(C)O <=> CC(O)C(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.652271548654244,B_g=-2.332669256656577,E_g=0.03827965551154136,L_g=0.05596805243788171,A_g=-0.44732658335518743,K_g=-0.9117697878554244,S_h=1.1321453687905962,B_h=-3.259642415927347,E_h=0.22234747433475152,L_h=-0.046247864155939185,A_h=-0.7060917766829181,K_h=-1.2023638330083393,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.614, MAE_h(kcal/mol): 0.48200000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.614, MAE_h(kcal/mol): 0.48200000000000004)"""), +) + +entry( + index = 936, + label = "CC(O)[CH]COO <=> CC(O)CCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3995173314888004,B_g=-0.09390317638890172,E_g=-0.1332164265820071,L_g=0.1282317146425494,A_g=-0.10924582652020316,K_g=-1.0243656340172924,S_h=-0.5566530449214699,B_h=-0.09520799804364212,E_h=-0.015386632883708411,L_h=0.13426468218104012,A_h=0.22579278993996493,K_h=-0.9133458364833411,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11800000000000001, MAE_h(kcal/mol): 0.086)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11800000000000001, MAE_h(kcal/mol): 0.086)"""), +) + +entry( + index = 937, + label = "C[C](O)CCOO <=> CC(O)CCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2797303053083911,B_g=0.17781493752268454,E_g=0.1588583712352763,L_g=-0.10233320393357284,A_g=0.24594422100109614,K_g=0.06001446565932384,S_h=0.2609716614068142,B_h=0.16513324391200537,E_h=0.21388079449640793,L_h=-0.08014390534425157,A_h=0.31827385733437435,K_h=0.2226626840603349,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.094)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.094)"""), +) + +entry( + index = 938, + label = "[CH2]C(O)CCOO <=> CC(O)CCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1278065480359486,B_g=-2.4974066557969197,E_g=-0.19301097847929605,L_g=0.2855580200023159,A_g=0.6307199999748239,K_g=-1.3816008795255164,S_h=0.3994953401125969,B_h=-4.9639740716978125,E_h=-0.35809290918015996,L_h=0.4551775046598332,A_h=1.578694923519927,K_h=-2.253243736268306,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.305, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6729999999999999, MAE_h(kcal/mol): 0.529)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.305, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6729999999999999, MAE_h(kcal/mol): 0.529)"""), +) + +entry( + index = 939, + label = "C[CH]C(C)(O)OO <=> CCC(C)(O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16613018629989695,B_g=-1.2020046405303493,E_g=0.2840186236680716,L_g=0.0972238741956287,A_g=-0.8123541064981812,K_g=0.13383951557443932,S_h=0.04715684103901677,B_h=-3.176302430574855,E_h=0.23118800756855445,L_h=0.27721595796245874,A_h=-0.025334065386420326,K_h=-0.7568991861717143,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.233, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48100000000000004, MAE_h(kcal/mol): 0.373)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.233, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48100000000000004, MAE_h(kcal/mol): 0.373)"""), +) + +entry( + index = 940, + label = "[CH2]C(O)(CC)OO <=> CCC(C)(O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.691122979947076,B_g=0.5155365018796785,E_g=0.1666873011637187,L_g=0.08645543031465316,A_g=-1.126061088040964,K_g=0.48027699536674967,S_h=-1.0228555595179862,B_h=-0.3892253674255671,E_h=0.11384202414673254,L_h=0.3039941237195749,A_h=-0.8390882895028904,K_h=-0.15422552131507444,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47100000000000003, MAE_h(kcal/mol): 0.336)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47100000000000003, MAE_h(kcal/mol): 0.336)"""), +) + +entry( + index = 941, + label = "[CH2]CC(C)(O)OO <=> CCC(C)(O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.641319843304906,B_g=-0.9737854687492659,E_g=0.2509069415643504,L_g=0.13961591705722265,A_g=0.3629163510274588,K_g=0.07406695505335387,S_h=-0.7765448155801651,B_h=-2.862470831233586,E_h=-0.11120305900231375,L_h=0.4039595894819053,A_h=1.2250076200391997,K_h=-0.8179692378888056,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.503)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.503)"""), +) + +entry( + index = 942, + label = "C[CH]C(C)OO <=> CCC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6272307016172035,B_g=-2.7065886262445153,E_g=0.3197032967876012,L_g=0.3509677032902293,A_g=-0.2621445348043337,K_g=-1.0951192217226537,S_h=-0.3885069824695864,B_h=-5.165972192585601,E_h=0.29786586021753575,L_h=0.5532077293162565,A_h=0.6933294480261596,K_h=-2.420700735599147,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.295, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6759999999999999, MAE_h(kcal/mol): 0.513)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.295, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6759999999999999, MAE_h(kcal/mol): 0.513)"""), +) + +entry( + index = 943, + label = "[CH2]C(CC)OO <=> CCC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9287544607432531,B_g=-2.1458525158079307,E_g=0.22196629048055772,L_g=0.3995246619475349,A_g=-0.28325625595968396,K_g=-0.9794445828922971,S_h=-0.838949010786935,B_h=-4.388591704709703,E_h=0.20074461244418998,L_h=0.6030915010045061,A_h=0.795699304253405,K_h=-2.1022729386313483,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.596, MAE_h(kcal/mol): 0.442)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.596, MAE_h(kcal/mol): 0.442)"""), +) + +entry( + index = 944, + label = "[CH2]CC(C)OO <=> CCC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.30271862389977255,B_g=-2.9488969397133014,E_g=0.4524505740106005,L_g=0.09749510116880508,A_g=0.49136797943204313,K_g=-0.11516883717767643,S_h=0.8148244710917066,B_h=-5.884672358291853,E_h=0.32159455514110136,L_h=0.3017510033468189,A_h=1.2373521125480917,K_h=-1.3733028002380663,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.363, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7829999999999999, MAE_h(kcal/mol): 0.61)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.363, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7829999999999999, MAE_h(kcal/mol): 0.61)"""), +) + +entry( + index = 945, + label = "[CH2]CC(C)O <=> CCC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17917107238856642,B_g=-0.4489979279466526,E_g=0.24143598887938073,L_g=0.048351705812739725,A_g=-0.38857295659819696,K_g=-0.0844248932451976,S_h=-0.3868429683368557,B_h=-1.2026937036513918,E_h=0.3134210936521376,L_h=0.16921630942712004,A_h=-0.4929293671424908,K_h=-0.4801597080269977,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.145, MAE_g(kcal/mol): 0.11699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.309, MAE_h(kcal/mol): 0.247)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.145, MAE_g(kcal/mol): 0.11699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.309, MAE_h(kcal/mol): 0.247)"""), +) + +entry( + index = 946, + label = "CCC([CH]O)OO <=> CCC(CO)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.380663391623675,B_g=1.4677924133257276,E_g=0.5655815436600868,L_g=-0.16883512557292618,A_g=0.1655584105186062,K_g=1.3557243601927433,S_h=-0.6548885224224592,B_h=0.28543340220382946,E_h=0.30339302610334623,L_h=0.10038330191019675,A_h=0.9856241596054778,K_h=0.927471630464716,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.369, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.711, MAE_h(kcal/mol): 0.556)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.369, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.711, MAE_h(kcal/mol): 0.556)"""), +) + +entry( + index = 947, + label = "C[CH]C(CO)OO <=> CCC(CO)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.3393627762973468,B_g=-1.9406363235356976,E_g=0.5018651963398423,L_g=0.3792559435466517,A_g=-0.31036429235985247,K_g=-0.8595989130420119,S_h=-1.2911796710355008,B_h=-5.002217074915681,E_h=0.2361214062968707,L_h=0.7140453244098469,A_h=1.2334376475838706,K_h=-2.1664144525581936,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.292, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.536)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.292, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.536)"""), +) + +entry( + index = 948, + label = "[CH2]CC(CO)OO <=> CCC(CO)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3386818544512129,B_g=-1.8583739156171768,E_g=0.27445237501955355,L_g=0.18370129588648534,A_g=-0.04200352854866564,K_g=-0.11889271021480072,S_h=-0.27239251611516,B_h=-4.00745916372702,E_h=0.17552783439752162,L_h=0.38455586521169277,A_h=0.5431943226849343,K_h=-1.1037471716531564,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.267, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.602, MAE_h(kcal/mol): 0.447)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.267, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.602, MAE_h(kcal/mol): 0.447)"""), +) + +entry( + index = 949, + label = "CC[C](O)COO <=> CCC(O)CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2295972980231687,B_g=-0.07544508129543924,E_g=0.38308977346479345,L_g=-0.04989843260571851,A_g=0.43104563450587036,K_g=0.3997299147921008,S_h=-0.5118346202187577,B_h=-0.9555179655829003,E_h=0.1311345763014101,L_h=0.14359635615005434,A_h=1.2053619906307487,K_h=0.013825245173260628,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.16, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46299999999999997, MAE_h(kcal/mol): 0.38299999999999995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.16, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46299999999999997, MAE_h(kcal/mol): 0.38299999999999995)"""), +) + +entry( + index = 950, + label = "C[CH]C(O)COO <=> CCC(O)CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21240004183203964,B_g=-1.4484106804317185,E_g=0.3328761311334916,L_g=0.031535633475804466,A_g=-0.3202677421101574,K_g=0.44368334536414256,S_h=0.6578133754575235,B_h=-3.7071375998334277,E_h=0.3077106662979647,L_h=0.1897415938837106,A_h=-0.25169863110767604,K_h=-0.5221412451994599,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.193, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.488, MAE_h(kcal/mol): 0.37200000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.193, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.488, MAE_h(kcal/mol): 0.37200000000000005)"""), +) + +entry( + index = 951, + label = "[CH2]CC(O)COO <=> CCC(O)CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.22008969304452658,B_g=-3.3402114878781997,E_g=0.21955456955690833,L_g=0.19507816784242407,A_g=0.15636601526554744,K_g=-0.6732659824698423,S_h=0.7244325844366286,B_h=-6.11231242383291,E_h=0.1653384967565713,L_h=0.3551314038514234,A_h=0.5150453611444672,K_h=-1.8289274628807037,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39, MAE_g(kcal/mol): 0.313, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.83, MAE_h(kcal/mol): 0.6659999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39, MAE_g(kcal/mol): 0.313, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.83, MAE_h(kcal/mol): 0.6659999999999999)"""), +) + +entry( + index = 952, + label = "CC[CH]C(O)OO <=> CCCC(O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5635803284255693,B_g=0.7800780966901926,E_g=0.2514787173456411,L_g=0.0019865543170485846,A_g=-1.1258998179488053,K_g=0.7454563400871649,S_h=-0.7154747638630737,B_h=-0.319006903207824,E_h=0.08004860938070311,L_h=0.21316973999916178,A_h=-0.6998242344649235,K_h=0.103073580265757,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.331, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.534, MAE_h(kcal/mol): 0.37)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.331, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.534, MAE_h(kcal/mol): 0.37)"""), +) + +entry( + index = 953, + label = "C[CH]CC(O)OO <=> CCCC(O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5753603756119053,B_g=1.2015208302538722,E_g=0.2097684071463553,L_g=-0.05291125114559662,A_g=0.3078939277663271,K_g=0.5113361490248118,S_h=-1.094957951630495,B_h=1.1803138131349735,E_h=-0.004610858543998375,L_h=0.11782979369829873,A_h=0.9069023632557187,K_h=0.12792383537570054,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5429999999999999, MAE_h(kcal/mol): 0.429)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5429999999999999, MAE_h(kcal/mol): 0.429)"""), +) + +entry( + index = 954, + label = "[CH2]CCC(O)OO <=> CCCC(O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.22448796828522458,B_g=-4.2122428589339185,E_g=0.3707746027908392,L_g=0.3240062760647507,A_g=0.30135515857515616,K_g=-0.6785072604650073,S_h=0.33322066269401296,B_h=-8.61889681396542,E_h=0.13961591705722265,L_h=0.6636777424451208,A_h=1.1781586582670316,K_h=-2.6041821177235978,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.539, MAE_g(kcal/mol): 0.413, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.18, MAE_h(kcal/mol): 0.93)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.539, MAE_g(kcal/mol): 0.413, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.18, MAE_h(kcal/mol): 0.93)"""), +) + +entry( + index = 955, + label = "CC[CH]COO <=> CCCCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0009814706542481,B_g=-0.09533994630086305,E_g=0.05284527701698615,L_g=0.2500346169749453,A_g=-0.60143481733051,K_g=-0.8727790778466368,S_h=-1.2577234573712581,B_h=0.006436142768888034,E_h=0.09453359584006843,L_h=0.2779416733771739,A_h=-0.015166719121673512,K_h=-1.315927299723161,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23600000000000002, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.289, MAE_h(kcal/mol): 0.23199999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23600000000000002, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.289, MAE_h(kcal/mol): 0.23199999999999998)"""), +) + +entry( + index = 956, + label = "C[CH]CCOO <=> CCCCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23998455804995042,B_g=-0.8063724521708318,E_g=0.3902662925658656,L_g=0.028119639705529047,A_g=0.3753121567474925,K_g=0.2906013756116496,S_h=-0.3138169384238004,B_h=-2.453643817151975,E_h=0.16350588207294717,L_h=0.26273097150309344,A_h=1.116465517557508,K_h=-0.5660433625603601,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.214, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.503, MAE_h(kcal/mol): 0.396)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.214, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.503, MAE_h(kcal/mol): 0.396)"""), +) + +entry( + index = 957, + label = "[CH2]CCCOO <=> CCCCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09377855859041528,B_g=-0.10190070686823754,E_g=0.13797389430069543,L_g=0.0017153273438722096,A_g=-0.035024931833424866,K_g=0.15507585452827602,S_h=-0.12614986436195239,B_h=-0.269071818308433,E_h=0.14797997047328332,L_h=0.02790705640222864,A_h=0.12516025243279533,K_h=-0.18096703477851808,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.046, MAE_h(kcal/mol): 0.033)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.046, MAE_h(kcal/mol): 0.033)"""), +) + +entry( + index = 958, + label = "C[CH]CCO <=> CCCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05884159226180439,B_g=-0.38110321914774486,E_g=0.28862948221207,L_g=-0.004830772306033274,A_g=-0.06721297613659952,K_g=0.18313685056392912,S_h=-0.2643583333421517,B_h=-1.071859676158096,E_h=0.3729150967413121,L_h=0.10212795108900694,A_h=0.1087107030325849,K_h=-0.15487793214244464,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.10400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.293, MAE_h(kcal/mol): 0.22399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.10400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.293, MAE_h(kcal/mol): 0.22399999999999998)"""), +) + +entry( + index = 959, + label = "[CH2]CCCO <=> CCCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0718531565155359,B_g=0.01784233655976478,E_g=0.15483394939003764,L_g=-0.033016386140172785,A_g=-0.38825774687261355,K_g=0.21326503596271024,S_h=-0.029131243010889575,B_h=0.0440560569943247,E_h=0.3553659785309273,L_h=-0.04152704873092336,A_h=-0.8877112222888065,K_h=0.14506977835568816,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09300000000000001, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20199999999999999, MAE_h(kcal/mol): 0.146)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09300000000000001, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20199999999999999, MAE_h(kcal/mol): 0.146)"""), +) + +entry( + index = 960, + label = "C[CH]COO <=> CCCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.4153796333740767,B_g=-1.4735614843497766,E_g=0.2159259924833325,L_g=0.4448049055505205,A_g=-0.34148208968779065,K_g=-1.2761962133821894,S_h=-1.5938689731003348,B_h=-3.457858020108136,E_h=0.11881940562745576,L_h=0.6983581427180242,A_h=0.9181912697068435,K_h=-2.513042524277601,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.285, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.531, MAE_h(kcal/mol): 0.359)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.285, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.531, MAE_h(kcal/mol): 0.359)"""), +) + +entry( + index = 961, + label = "[CH2]CCOO <=> CCCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4277982412864883,B_g=-0.9779198474755219,E_g=0.39334508523435424,L_g=0.09900517566811137,A_g=0.2804047075119648,K_g=0.21304512220067534,S_h=-0.4798078460077419,B_h=-2.8796094437548394,E_h=0.1712395160378411,L_h=0.3641551985535887,A_h=1.126251679968061,K_h=-0.799599108300157,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.525, MAE_h(kcal/mol): 0.392)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.525, MAE_h(kcal/mol): 0.392)"""), +) + +entry( + index = 962, + label = "[CH2]OCOO <=> COCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3979779351545561,B_g=-1.8238254636014941,E_g=0.4871822874946455,L_g=0.15770015875522583,A_g=0.4208123141125131,K_g=0.07786413267782312,S_h=-0.24807005403410018,B_h=-4.428550035271444,E_h=0.35469157632735354,L_h=0.4132692720747161,A_h=1.416369245303234,K_h=-1.0415775511258905,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.24, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.705, MAE_h(kcal/mol): 0.511)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.24, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.705, MAE_h(kcal/mol): 0.511)"""), +) + +entry( + index = 963, + label = "[CH2]OC=O <=> CO[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.011032340395417416,B_g=0.11052132634000558,E_g=0.12388475261299292,L_g=-0.019433046105150547,A_g=-0.2714615478558789,K_g=0.04838102764767771,S_h=-0.12507228692798136,B_h=0.1645101549195732,E_h=0.18518937900958818,L_h=-7.330458734496623e-05,A_h=-0.15277409048564408,K_h=-0.1206886726047524,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.094, MAE_h(kcal/mol): 0.06)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.094, MAE_h(kcal/mol): 0.06)"""), +) + +entry( + index = 964, + label = "[CH2]CO <=> C[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8786507752929685,B_g=1.8921160171720648,E_g=-0.1236721693096925,L_g=-0.3116104703447169,A_g=-1.3425735172230562,K_g=0.6274652762967075,S_h=1.008165320214055,B_h=2.8787664410003724,E_h=0.3055921637236952,L_h=-0.49720302458470234,A_h=-2.6336432313775395,K_h=1.1570029543592744,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.317, MAE_g(kcal/mol): 0.258, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.594, MAE_h(kcal/mol): 0.475)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.317, MAE_g(kcal/mol): 0.258, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.594, MAE_h(kcal/mol): 0.475)"""), +) + +entry( + index = 965, + label = "C=[C]C <=> [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16544845363758878,B_g=0.11879741425125225,E_g=-0.009962093420180911,L_g=-0.04762599039802455,A_g=0.06852512825007442,K_g=0.09912979346659781,S_h=0.2052675054833744,B_h=0.17022058227374606,E_h=-0.051291219765272865,L_h=-0.036879537893252504,A_h=-0.05651050638423445,K_h=0.17867993165335516,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.036000000000000004, MAE_h(kcal/mol): 0.032)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.036000000000000004, MAE_h(kcal/mol): 0.032)"""), +) + +entry( + index = 966, + label = "[CH]=CC <=> [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5704489682597926,B_g=0.5462584544359538,E_g=0.47172235002359214,L_g=-0.33304473168438503,A_g=3.233934497145468,K_g=1.4302971168987775,S_h=0.5156464587606959,B_h=0.5444185092935951,E_h=0.3531228581581713,L_h=-0.18994684672827644,A_h=5.091934559367185,K_h=1.5864065661086175,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.381, MAE_g(kcal/mol): 0.284, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.37)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.381, MAE_g(kcal/mol): 0.284, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.37)"""), +) + +entry( + index = 967, + label = "CCC[CH]O <=> [CH2]CCCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7904287044233017,B_g=-1.6958723063908556,E_g=0.01679408096073176,L_g=-0.024960211990960997,A_g=0.3748283464710158,K_g=-0.07504923652377642,S_h=1.2949328659075627,B_h=-2.334025391522459,E_h=0.10859341569283297,L_h=-0.08262893085524592,A_h=0.3688613530611355,K_h=-0.3388064722496994,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.271, MAE_g(kcal/mol): 0.18899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.483, MAE_h(kcal/mol): 0.35100000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.271, MAE_g(kcal/mol): 0.18899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.483, MAE_h(kcal/mol): 0.35100000000000003)"""), +) + +entry( + index = 968, + label = "CCO[O] <=> [CH2]COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2167689952377996,B_g=0.02652159970140878,E_g=0.05828447739798264,L_g=-0.06560027521501027,A_g=0.11482430561715509,K_g=0.13376621098709437,S_h=0.22818251948741086,B_h=0.0050213642331301865,E_h=0.07450678257742366,L_h=-0.026096433094807976,A_h=-0.06505049080992302,K_h=0.03574331678940553,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.07400000000000001, MAE_h(kcal/mol): 0.055)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.07400000000000001, MAE_h(kcal/mol): 0.055)"""), +) + +entry( + index = 969, + label = "C#C[C]=C <=> [CH]=CC#C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1658149765743136,B_g=0.05862900895850398,E_g=-0.07973339965511976,L_g=-0.02086981601711188,A_g=4.398275240697973e-05,K_g=-0.10287565787992561,S_h=0.13394947245545677,B_h=0.2422056870465029,E_h=-0.01002073709005688,L_h=-0.04014159203010351,A_h=-0.17966221312377773,K_h=-0.013011564253731503,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.039, MAE_h(kcal/mol): 0.028999999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.039, MAE_h(kcal/mol): 0.028999999999999998)"""), +) + +entry( + index = 970, + label = "C=[C]C=C <=> [CH]=CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16444418079096274,B_g=0.12777722620101062,E_g=-0.035999882845112914,L_g=-0.047985182876014894,A_g=0.030084202646374136,K_g=0.004691493590077839,S_h=0.18511607442224323,B_h=0.21514163339874137,E_h=-0.028104978788060047,L_h=-0.04223077276943504,A_h=-0.25178659661249,K_h=0.03555272486230862,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.038, MAE_h(kcal/mol): 0.028999999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.038, MAE_h(kcal/mol): 0.028999999999999998)"""), +) + +entry( + index = 971, + label = "O=[C]OCO <=> [O]COC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6060456758745082,B_g=-1.054779707306719,E_g=0.3181345786184189,L_g=0.16522120941681936,A_g=0.41975672805474556,K_g=-0.1208646036143803,S_h=-0.7348638272158174,B_h=-2.7349575015470173,E_h=0.15369039782745617,L_h=0.431954611388948,A_h=1.0271512083364012,K_h=-0.6832207454312886,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.542, MAE_h(kcal/mol): 0.401)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.542, MAE_h(kcal/mol): 0.401)"""), +) + +entry( + index = 972, + label = "[O]OCO <=> [O]COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8781742954752262,B_g=-2.058590735032483,E_g=0.22904018315934696,L_g=0.33645339499592597,A_g=0.2664181922465452,K_g=-0.8839946797104167,S_h=-0.7276579862798073,B_h=-4.623862777793372,E_h=0.0909196796839616,L_h=0.5468228997585101,A_h=1.4127919814407996,K_h=-1.7631072739036586,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.204, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6579999999999999, MAE_h(kcal/mol): 0.491)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.204, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6579999999999999, MAE_h(kcal/mol): 0.491)"""), +) + +entry( + index = 973, + label = "O=[C]COO <=> [O]OCC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4288538273442559,B_g=-0.589141638032759,E_g=0.4085557871084347,L_g=0.0570602907893217,A_g=0.4448049055505205,K_g=0.2916496312106826,S_h=-0.5019311704684527,B_h=-2.1394823471676534,E_h=0.21060407944208795,L_h=0.26764970931394066,A_h=1.099004364851937,K_h=-0.16058835949661748,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.177, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.513, MAE_h(kcal/mol): 0.414)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.177, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.513, MAE_h(kcal/mol): 0.414)"""), +) + +entry( + index = 974, + label = "OCC[CH]COO <=> [O]OCCCCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7705338394178779,B_g=1.2079423121052915,E_g=0.9412309015093663,L_g=-0.5850732334351134,A_g=-4.608410170781053,K_g=2.669994976241908,S_h=-1.1159963681985003,B_h=1.61702589224261,E_h=0.8625457574532795,L_h=-0.5296476349435845,A_h=-3.877607417704147,K_h=2.818114225431147,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.301, MAE_g(kcal/mol): 1.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.291, MAE_h(kcal/mol): 1.072)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.301, MAE_g(kcal/mol): 1.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.291, MAE_h(kcal/mol): 1.072)"""), +) + +entry( + index = 975, + label = "OC[CH]CCOO <=> [O]OCCCCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5559713122591619,B_g=0.6686258020909059,E_g=0.03572132541320204,L_g=-0.20621313466012448,A_g=0.40570423866071553,K_g=0.5439127076409148,S_h=0.5179775446382658,B_h=1.3331612082079627,E_h=-0.03446781696960312,L_h=-0.21232673724469467,A_h=0.42795951137864735,K_h=1.0109215726982257,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.2)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.2)"""), +) + +entry( + index = 976, + label = "O[CH]CCCOO <=> [O]OCCCCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1992638597798217,B_g=0.08100889947492217,E_g=0.18191266395526817,L_g=-0.10116766099478788,A_g=0.0633864766771923,K_g=0.41453744143578397,S_h=0.2651426924267428,B_h=0.04899678618137542,E_h=0.2100836168719387,L_h=-0.10722995036821659,A_h=0.1664673874016838,K_h=0.43002670074177535,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.067, MAE_h(kcal/mol): 0.053)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.067, MAE_h(kcal/mol): 0.053)"""), +) + +entry( + index = 977, + label = "C=CC + C#C[CH2] <=> C#CC + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.13919075045062185,B_g=-0.16827801070910445,E_g=-0.17870192302955867,L_g=0.04785323461879394,A_g=0.3406244260158545,K_g=0.1744649178810196,S_h=0.238694397312679,B_h=-0.1950341850900171,E_h=0.055887417391802245,L_h=0.09620494043153366,A_h=0.28107910971553846,K_h=-0.8763123589566643,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21, MAE_h(kcal/mol): 0.134)"""), +) + +entry( + index = 978, + label = "C + C#C[CH2] <=> C#CC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10629165165020102,B_g=-0.1614606840860226,E_g=-0.12215476435165172,L_g=0.057485457395922514,A_g=0.21752403248745278,K_g=0.5657281528347768,S_h=0.18176605478057822,B_h=-0.1797061958761847,E_h=0.12552677536952017,L_h=0.14147785357578482,A_h=0.13136182052217946,K_h=-0.5479664513210915,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.052000000000000005, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.326, MAE_h(kcal/mol): 0.20600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.052000000000000005, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.326, MAE_h(kcal/mol): 0.20600000000000002)"""), +) + +entry( + index = 979, + label = "C=C=C + C#C[CH2] <=> C#CC + [CH]=C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.010805096174648022,B_g=-0.14227687357784494,E_g=-0.21477511046201656,L_g=0.09487812740058978,A_g=0.2726050994184604,K_g=0.14919682662320974,S_h=0.12241133040735909,B_h=-0.13315778291213115,E_h=0.0014807526643683176,L_h=0.08625017747008724,A_h=0.2888933787265119,K_h=-0.6989592403342529,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.109, MAE_h(kcal/mol): 0.078)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.109, MAE_h(kcal/mol): 0.078)"""), +) + +entry( + index = 980, + label = "C=C + C#C[CH2] <=> C#CC + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.01753445729291592,B_g=-0.11577726525263965,E_g=-0.15071423158125055,L_g=0.08402171801480028,A_g=0.29995504095686726,K_g=0.4608806015552716,S_h=0.08734974628026174,B_h=-0.1004785978737452,E_h=0.0735611534006736,L_h=0.15347781452415576,A_h=0.26136017571974257,K_h=-0.551323801421491,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23600000000000002, MAE_h(kcal/mol): 0.15)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23600000000000002, MAE_h(kcal/mol): 0.15)"""), +) + +entry( + index = 981, + label = "[H][H] + C#C[CH2] <=> C#CC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04956856196266616,B_g=-0.004193022396132068,E_g=-0.07250556734290609,L_g=0.09228314500857798,A_g=0.12076197719209734,K_g=1.2386642646615669,S_h=0.036960172939331966,B_h=0.053175147660038495,E_h=0.15025241268097725,L_h=0.13959392568101917,A_h=0.09761971896729152,K_h=0.1803219544098824,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22, MAE_h(kcal/mol): 0.141)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22, MAE_h(kcal/mol): 0.141)"""), +) + +entry( + index = 982, + label = "O + C#C[CH2] <=> C#CC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1057198758689103,B_g=-2.79011187306537,E_g=0.07436750386146823,L_g=0.22671642774051154,A_g=-0.13145711648572792,K_g=-0.12355488196994056,S_h=1.2606556408650564,B_h=-6.200365894151686,E_h=0.28022877650233685,L_h=0.2554078432273313,A_h=-0.004757467718688308,K_h=-1.8692962991315767,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.831, MAE_h(kcal/mol): 0.69)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.831, MAE_h(kcal/mol): 0.69)"""), +) + +entry( + index = 983, + label = "[OH] + C#C[CH2] <=> C#CC + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1471589590950197,B_g=-2.783250563689881,E_g=0.24943351935871652,L_g=0.26141881938961853,A_g=0.71276249413131,K_g=-0.12836366289977033,S_h=0.5441985955315602,B_h=-5.7556636150234475,E_h=0.2507530019309259,L_h=0.3975087857955483,A_h=1.6766225217540673,K_h=-1.9614401654241993,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.26899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8109999999999999, MAE_h(kcal/mol): 0.633)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.26899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8109999999999999, MAE_h(kcal/mol): 0.633)"""), +) + +entry( + index = 984, + label = "[H][H] + C#C[C]=C <=> C#CC=C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16700251088930204,B_g=-0.04206217221854161,E_g=-0.10958302762199001,L_g=0.1159312048860641,A_g=0.16549243638999572,K_g=1.0188018158378096,S_h=-0.028867346496447698,B_h=-0.0438361432322898,E_h=0.06690509686975067,L_h=0.11728733975194595,A_h=0.23589416207610128,K_h=-0.01513006682800103,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.068)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.068)"""), +) + +entry( + index = 985, + label = "[H][H] + [CH]=CC#C <=> C#CC=C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23094610243031607,B_g=-0.07321662184015226,E_g=-0.08247499122182149,L_g=0.13080470565835772,A_g=0.1471589590950197,K_g=1.1042383123883677,S_h=-0.08649208260832565,B_h=-0.12446385885301814,E_h=0.0663919647583359,L_h=0.14575884147673085,A_h=0.28190012109380214,K_h=0.06352575539314773,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.114, MAE_h(kcal/mol): 0.075)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.114, MAE_h(kcal/mol): 0.075)"""), +) + +entry( + index = 986, + label = "O + C#C[C]=C <=> C#CC=C + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2902201917574558,B_g=-1.971446241596787,E_g=-0.21525159027975882,L_g=0.28759588753050597,A_g=-0.4361256424088765,K_g=-0.3342322659993735,S_h=0.24705845072873966,B_h=-4.444163912375922,E_h=-0.06225758603207981,L_h=0.29068934111646355,A_h=-0.44585316114955353,K_h=-1.8325120572018725,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6679999999999999, MAE_h(kcal/mol): 0.539)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6679999999999999, MAE_h(kcal/mol): 0.539)"""), +) + +entry( + index = 987, + label = "O + [CH]=CC#C <=> C#CC=C + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.22733951673294375,B_g=-3.5578674686228733,E_g=-0.10465695935240828,L_g=0.4153364614378441,A_g=-0.3545376366939291,K_g=-0.3565755042221192,S_h=0.8800362319937886,B_h=-8.316442086580091,E_h=-0.17052846154059495,L_h=0.6158171773675922,A_h=0.12820972326634592,K_h=-2.570615947178337,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.42200000000000004, MAE_g(kcal/mol): 0.327, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.103, MAE_h(kcal/mol): 0.86)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.42200000000000004, MAE_g(kcal/mol): 0.327, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.103, MAE_h(kcal/mol): 0.86)"""), +) + +entry( + index = 988, + label = "C#CC + [C]=O <=> C#C[CH2] + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6709348965922723,B_g=0.6424194121150806,E_g=0.005204625701492602,L_g=-0.13598000952491235,A_g=0.09207056170527757,K_g=1.614269639758439,S_h=0.8440803319010826,B_h=0.9851036970353285,E_h=0.22914280958162994,L_h=-0.12980776327046617,A_h=-0.3111413209857091,K_h=1.078574376358895,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13699999999999998, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.14400000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13699999999999998, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.14400000000000002)"""), +) + +entry( + index = 989, + label = "C#CC + [O][O] <=> C#C[CH2] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2434738564075708,B_g=0.4239864027445501,E_g=-0.20107448308724232,L_g=0.025546648689720727,A_g=0.06085013795505646,K_g=0.9530476009893749,S_h=0.288644143129539,B_h=0.8135416408131696,E_h=0.03130105879630058,L_h=0.11612912727189549,A_h=-0.19839886564915107,K_h=-0.05220752710708495,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.377, MAE_h(kcal/mol): 0.226)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.377, MAE_h(kcal/mol): 0.226)"""), +) + +entry( + index = 990, + label = "CC(=O)OO + [CH3] <=> C + CC(=O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0190885145446292,B_g=0.03683555514084553,E_g=0.12436123243073519,L_g=-0.029988906682825684,A_g=-0.0831420629666607,K_g=0.8850356048507151,S_h=0.2677450052774891,B_h=-0.4874608449265564,E_h=0.1745382224683646,L_h=-0.032957742470296814,A_h=0.27371932914610386,K_h=-0.08406570076720725,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.294, MAE_g(kcal/mol): 0.226, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.326, MAE_h(kcal/mol): 0.243)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.294, MAE_g(kcal/mol): 0.226, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.326, MAE_h(kcal/mol): 0.243)"""), +) + +entry( + index = 991, + label = "CC(C)OO + [CH3] <=> C + CC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.353811921279214,B_g=-2.812293841195957,E_g=0.05506640601353863,L_g=0.3675931837000676,A_g=0.3495382638370024,K_g=-0.4684163131343342,S_h=0.15349247544162478,B_h=-5.542941033007089,E_h=0.1306361051074643,L_h=0.5696572787164671,A_h=1.2185274945179045,K_h=-2.4755105755569784,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7240000000000001, MAE_h(kcal/mol): 0.55)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7240000000000001, MAE_h(kcal/mol): 0.55)"""), +) + +entry( + index = 992, + label = "CCC(C)OO + [CH3] <=> C + CCC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.26025327645083357,B_g=-2.809376318619627,E_g=0.049348648200631264,L_g=0.351612783658865,A_g=0.5224344635488397,K_g=-0.37410263105630065,S_h=0.26764237885520614,B_h=-5.498005320964626,E_h=0.1193471986563395,L_h=0.5649657851263892,A_h=1.3042278875829045,K_h=-2.3446912089811516,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.713, MAE_h(kcal/mol): 0.5379999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.713, MAE_h(kcal/mol): 0.5379999999999999)"""), +) + +entry( + index = 993, + label = "CCCCOO + [CH3] <=> C + CCCCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1610428479381563,B_g=-2.8820798083483643,E_g=0.364602356536393,L_g=0.2426015318181657,A_g=0.2920967891934869,K_g=-0.08882316848589557,S_h=0.455851906863407,B_h=-5.694124413947349,E_h=0.43278295322594607,L_h=0.44626366683868535,A_h=1.0640673985233262,K_h=-2.0782070426059955,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.375, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.612)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.375, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.612)"""), +) + +entry( + index = 994, + label = "CCOO + [CH3] <=> C + CCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.26899118326235355,B_g=-2.751436372782166,E_g=0.01797428481698572,L_g=0.3340416740722766,A_g=0.2421763652115649,K_g=-0.33688589206126124,S_h=0.26474684765508,B_h=-5.455752556818987,E_h=0.09379321950788429,L_h=0.5291491637496386,A_h=1.1216848041764695,K_h=-2.3427632983339786,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.266, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.738, MAE_h(kcal/mol): 0.5760000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.266, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.738, MAE_h(kcal/mol): 0.5760000000000001)"""), +) + +entry( + index = 995, + label = "COO + [CH3] <=> C + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2507896542245984,B_g=-2.780421006618365,E_g=0.14894026056750237,L_g=0.30960192465146485,A_g=0.29391474295964204,K_g=-0.3238010232201848,S_h=0.3486146260364559,B_h=-5.611803362358952,E_h=0.19563528270624586,L_h=0.49089149961430084,A_h=1.2436343156835554,K_h=-2.365385093988636,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.249, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.743, MAE_h(kcal/mol): 0.5820000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.249, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.743, MAE_h(kcal/mol): 0.5820000000000001)"""), +) + +entry( + index = 996, + label = "[CH3] + [CH3] <=> C + [CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13090733208064068,B_g=-0.10308091072449149,E_g=-0.14866903359432598,L_g=0.11882673608619024,A_g=0.2056633502550372,K_g=0.7417178061325718,S_h=0.014822187561152169,B_h=-0.1336562541060769,E_h=0.0017739710137481823,L_h=0.12206679884683776,A_h=0.33522187792853053,K_h=-0.23412019106235313,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.099, MAE_h(kcal/mol): 0.069)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.099, MAE_h(kcal/mol): 0.069)"""), +) + +entry( + index = 997, + label = "[H][H] + [CH3] <=> C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.139989770452682,B_g=-0.022343238222745705,E_g=-0.06453735869850825,L_g=0.11834292580971346,A_g=0.1254461403234407,K_g=1.341180730063502,S_h=-0.023486789785327176,B_h=0.01969694261959242,E_h=0.09364661033319435,L_h=0.1523196020441053,A_h=0.2031050201566979,K_h=0.2874126260621436,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.163, MAE_h(kcal/mol): 0.105)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.163, MAE_h(kcal/mol): 0.105)"""), +) + +entry( + index = 998, + label = "O + [CH3] <=> C + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.27720129704498975,B_g=-1.8428553344762473,E_g=-0.049502587834055686,L_g=0.23994057529754342,A_g=-0.7810823695368185,K_g=0.361296319647135,S_h=0.28435582476985843,B_h=-4.368374299519961,E_h=0.08537785288068216,L_h=0.2909678985483744,A_h=-0.7980597119659127,K_h=-1.2092178119250936,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.294, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.645, MAE_h(kcal/mol): 0.5379999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.294, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.645, MAE_h(kcal/mol): 0.5379999999999999)"""), +) + +entry( + index = 999, + label = "OO + [CH3] <=> C + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5348009474339356,B_g=-1.843023935027141,E_g=0.08263626131398041,L_g=0.2740491997891562,A_g=-0.10514076962888505,K_g=0.036036535138785394,S_h=0.0809649167225152,B_h=-4.555528241470395,E_h=0.05843841703140707,L_h=0.4216186645733077,A_h=0.8418225506108576,K_h=-1.894659686352935,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.249, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.613, MAE_h(kcal/mol): 0.49)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.249, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.613, MAE_h(kcal/mol): 0.49)"""), +) + +entry( + index = 1000, + label = "[OH] + [CH3] <=> C + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.14762077799529297,B_g=-3.0041905899476093,E_g=0.2509362633992883,L_g=0.27825688310275726,A_g=0.6083987531282816,K_g=0.040251548911120955,S_h=0.5878441468367531,B_h=-6.129546332317713,E_h=0.23659055565587847,L_h=0.4303932236785002,A_h=1.583474382614819,K_h=-1.890554629461617,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.359, MAE_g(kcal/mol): 0.284, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.83, MAE_h(kcal/mol): 0.657)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.359, MAE_g(kcal/mol): 0.284, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.83, MAE_h(kcal/mol): 0.657)"""), +) + +entry( + index = 1001, + label = "CCOO + [CH]1CO1 <=> C1CO1 + CCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4972176855021713,B_g=-2.813217478996503,E_g=-0.03704813844414592,L_g=0.4026034546160234,A_g=0.6255666874844726,K_g=-1.0096314119609542,S_h=0.10000211805600293,B_h=-5.634425158013607,E_h=-0.038763465788018134,L_h=0.5467422647124306,A_h=1.7265502761947238,K_h=-2.882878828350425,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.24100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.611)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.24100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.611)"""), +) + +entry( + index = 1002, + label = "COO + [CH]1CO1 <=> C1CO1 + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23442807032920196,B_g=-2.7546617746253443,E_g=0.12676562289565008,L_g=0.3070142727181875,A_g=0.46708216964465576,K_g=-0.555648772074844,S_h=0.37899937749094437,B_h=-5.576001401899669,E_h=0.15105876314177188,L_h=0.4742953410394004,A_h=1.4773000183043699,K_h=-2.47512206124405,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.764, MAE_h(kcal/mol): 0.603)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.764, MAE_h(kcal/mol): 0.603)"""), +) + +entry( + index = 1003, + label = "CO + [CH]1CO1 <=> C1CO1 + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11279376854769953,B_g=-2.1377523589063117,E_g=-0.03712877349022539,L_g=0.25945425644877346,A_g=0.4445043567424062,K_g=-0.187740378649193,S_h=0.6068080435828959,B_h=-4.730564935132705,E_h=-0.06022704896262424,L_h=0.39838111038495344,A_h=1.3195045635855955,K_h=-1.892636479742214,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.636, MAE_h(kcal/mol): 0.49200000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.636, MAE_h(kcal/mol): 0.49200000000000005)"""), +) + +entry( + index = 1004, + label = "C + [CH]1CO1 <=> C1CO1 + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.015181380039142503,B_g=-0.16437087620361776,E_g=-0.1308633493282337,L_g=0.07194845247908435,A_g=0.3190435555014965,K_g=0.552416039772931,S_h=0.15048698736048116,B_h=-0.2828017675181452,E_h=0.006634065154719444,L_h=0.11325558744797282,A_h=0.351554139988989,K_h=-0.49583955926008605,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.157, MAE_h(kcal/mol): 0.107)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.157, MAE_h(kcal/mol): 0.107)"""), +) + +entry( + index = 1005, + label = "[H][H] + [CH]1CO1 <=> C1CO1 + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05378357573500172,B_g=0.03324363036094218,E_g=-0.07908831928648406,L_g=0.09536926813580104,A_g=0.11243457606970918,K_g=1.2712408232776697,S_h=0.06396558291721753,B_h=0.08327401122388163,E_h=0.12944124033374135,L_h=0.11518349809514541,A_h=0.17115888099176163,K_h=0.25441090083943974,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.032, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.171, MAE_h(kcal/mol): 0.11)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.032, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.171, MAE_h(kcal/mol): 0.11)"""), +) + +entry( + index = 1006, + label = "O + [CH]1CO1 <=> C1CO1 + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2448079998972492,B_g=-1.733829421718079,E_g=0.2585232881894924,L_g=0.1685419072235463,A_g=-0.32816997662594477,K_g=0.35474288953849503,S_h=0.23311591821572708,B_h=-4.223187233824521,E_h=0.4969537889877295,L_h=0.21995774478730565,A_h=-0.029483105030145413,K_h=-1.1982954284106937,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6409999999999999, MAE_h(kcal/mol): 0.514)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6409999999999999, MAE_h(kcal/mol): 0.514)"""), +) + +entry( + index = 1007, + label = "OO + [CH]1CO1 <=> C1CO1 + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04039815808581088,B_g=-3.2101618194694947,E_g=0.14270937064318023,L_g=0.257233127452221,A_g=0.11629039736405442,K_g=-0.4835976931734767,S_h=0.9577977382493287,B_h=-6.282459701519312,E_h=0.12542414894723722,L_h=0.33757495518230396,A_h=0.9517281184171655,K_h=-2.3953959920476646,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.32799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9, MAE_h(kcal/mol): 0.742)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.32799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9, MAE_h(kcal/mol): 0.742)"""), +) + +entry( + index = 1008, + label = "C=CCO + [CH2]C(=C)C <=> C=C(C)C + C=[C]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0585548935549847,B_g=-1.2177358049745788,E_g=2.7159349611309986,L_g=-0.34153340289893214,A_g=-0.9000923670913711,K_g=0.5366995362461702,S_h=-0.7265510870108981,B_h=-3.4295624493929795,E_h=2.705496387893075,L_h=-0.12416331004490379,A_h=0.06619404237250451,K_h=-1.2554143628698915,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.175, MAE_g(kcal/mol): 0.653, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3630000000000002, MAE_h(kcal/mol): 0.7929999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.175, MAE_g(kcal/mol): 0.653, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3630000000000002, MAE_h(kcal/mol): 0.7929999999999999)"""), +) + +entry( + index = 1009, + label = "C=CC + [CH2]C(=C)C <=> C=C(C)C + C=[C]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03437252100605466,B_g=-0.1298224241879352,E_g=-0.20895472622682623,L_g=0.07834794295429989,A_g=0.4266913420175794,K_g=-0.056869698862224795,S_h=0.08402171801480028,B_h=-0.12640643041765975,E_h=-0.026309016398108377,L_h=0.09127154170321744,A_h=0.4333693899247058,K_h=-1.0622567752159056,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.096, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09300000000000001, MAE_h(kcal/mol): 0.064)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.096, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09300000000000001, MAE_h(kcal/mol): 0.064)"""), +) + +entry( + index = 1010, + label = "COO + [CH2]C(=C)C <=> C=C(C)C + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0003445315605213413,B_g=-2.9036973311563954,E_g=0.12691956252907452,L_g=0.2228679369049008,A_g=0.22047820735745488,K_g=-0.4571054153070058,S_h=0.6677534775015007,B_h=-5.860877689239676,E_h=0.09565515602644643,L_h=0.421933874298891,A_h=1.185723691681032,K_h=-2.5024353504887844,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.465, MAE_g(kcal/mol): 0.366, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7929999999999999, MAE_h(kcal/mol): 0.615)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.465, MAE_g(kcal/mol): 0.366, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7929999999999999, MAE_h(kcal/mol): 0.615)"""), +) + +entry( + index = 1011, + label = "C=CC + [CH2]C(=C)C <=> C=C(C)C + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07287209027963092,B_g=-0.1297784414355282,E_g=-0.2513321081709512,L_g=0.05630525353966856,A_g=0.5500629625191575,K_g=-0.10676080100920882,S_h=0.15896832811629374,B_h=-0.09952563823826063,E_h=-0.09103696702371356,L_h=0.14177107192516467,A_h=0.3525437519181461,K_h=-1.3310646970098967,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.083, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19699999999999998, MAE_h(kcal/mol): 0.11900000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.083, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19699999999999998, MAE_h(kcal/mol): 0.11900000000000001)"""), +) + +entry( + index = 1012, + label = "C + [CH2]C(=C)C <=> C=C(C)C + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0051972952427581055,B_g=-0.08063504607946284,E_g=-0.16379176996359252,L_g=0.07476334863313104,A_g=0.2746283060291815,K_g=0.3814110984145938,S_h=0.062118307316124374,B_h=-0.020884476934580874,E_h=0.020283379318352154,L_h=0.16904770887622658,A_h=0.13493908438461383,K_h=-0.8025019699590176,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.299, MAE_h(kcal/mol): 0.184)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.299, MAE_h(kcal/mol): 0.184)"""), +) + +entry( + index = 1013, + label = "C=CC + [CH2]C(=C)C <=> C=C(C)C + [CH]=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08422697085936619,B_g=-0.13292320823262724,E_g=-0.21668102973298567,L_g=0.10333747678019889,A_g=0.40036766470200197,K_g=0.07144265082640408,S_h=0.01139153287340775,B_h=-0.08561242756018606,E_h=-0.015797138572840222,L_h=0.1354448860372941,A_h=0.40579953462426405,K_h=-0.872177980230408,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.085)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.085)"""), +) + +entry( + index = 1014, + label = "[H][H] + [CH2]C(=C)C <=> C=C(C)C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05354900105549783,B_g=0.009163073418120778,E_g=-0.07317263908774528,L_g=0.0904945130773608,A_g=0.1356428084231255,K_g=1.2092691251362353,S_h=0.05166507316073219,B_h=0.07893437965305962,E_h=0.13291587777389277,L_h=0.12505029555177788,A_h=0.12016087957586864,K_h=0.149761271945766,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19, MAE_h(kcal/mol): 0.122)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19, MAE_h(kcal/mol): 0.122)"""), +) + +entry( + index = 1015, + label = "O + [CH2]C(=C)C <=> C=C(C)C + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.01109098406529339,B_g=-2.6918470737294427,E_g=0.35204528072420027,L_g=0.15292069966033403,A_g=0.15119804185772734,K_g=0.04473045919789839,S_h=0.8823233351189514,B_h=-6.210291335278193,E_h=0.5695913045878565,L_h=0.24468338209876278,A_h=0.5483036524228784,K_h=-1.774124953381607,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.847, MAE_h(kcal/mol): 0.672)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.847, MAE_h(kcal/mol): 0.672)"""), +) + +entry( + index = 1016, + label = "O=COO + [CH2]C(=C)C <=> C=C(C)C + [O]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10836617147206355,B_g=0.7126671981677616,E_g=1.067798602019185,L_g=-0.2260420255369378,A_g=-1.3723351796851126,K_g=0.9568521090725786,S_h=0.3964971824901878,B_h=-0.12098922141286675,E_h=1.0639574416423088,L_h=-0.13961591705722265,A_h=-1.1313096964948637,K_h=-0.28915727524095375,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8440000000000001, MAE_g(kcal/mol): 0.578, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.878, MAE_h(kcal/mol): 0.5770000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8440000000000001, MAE_g(kcal/mol): 0.578, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.878, MAE_h(kcal/mol): 0.5770000000000001)"""), +) + +entry( + index = 1017, + label = "OO + [CH2]C(=C)C <=> C=C(C)C + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.02287103125162946,B_g=-2.9207992913839753,E_g=0.22630592205137973,L_g=0.1858124680020204,A_g=0.24233763530372382,K_g=-0.39084539880589086,S_h=0.9624745709219376,B_h=-6.080952721366735,E_h=0.12791650491696605,L_h=0.3112952606191336,A_h=1.073171828271571,K_h=-2.370223196753403,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38299999999999995, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.856, MAE_h(kcal/mol): 0.708)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38299999999999995, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.856, MAE_h(kcal/mol): 0.708)"""), +) + +entry( + index = 1018, + label = "[O]O + [CH2]C(=C)C <=> C=C(C)C + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6447138456989778,B_g=-4.988237890108996,E_g=0.27185006216880725,L_g=0.5572907948313711,A_g=0.8798529705254262,K_g=-1.86662801215222,S_h=-0.18994684672827644,B_h=-8.254551023484735,E_h=0.2992733082945591,L_h=0.7676969518876279,A_h=2.082070194359076,K_h=-4.249745485819603,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.17, MAE_h(kcal/mol): 0.9279999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.17, MAE_h(kcal/mol): 0.9279999999999999)"""), +) + +entry( + index = 1019, + label = "[OH] + [CH2]C(=C)C <=> C=C(C)C + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.035750647248140026,B_g=-2.982946920535038,E_g=0.38932066338911564,L_g=0.1983548828967441,A_g=0.97437923590676,K_g=0.03529615880660123,S_h=0.7470103973388783,B_h=-6.126716775246197,E_h=0.3238889887249987,L_h=0.38986311733546836,A_h=2.1235459298788575,K_h=-1.8575602346976476,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.396, MAE_g(kcal/mol): 0.308, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.667)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.396, MAE_g(kcal/mol): 0.308, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.667)"""), +) + +entry( + index = 1020, + label = "C + C=C(C)[C]=O <=> C=C(C)C=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.19770247206937389,B_g=-0.11184080891221497,E_g=-0.008576636719361048,L_g=-0.014030498017826536,A_g=0.33662932600555384,K_g=0.9175901720906147,S_h=0.38333167860303186,B_h=-0.23769745492478747,E_h=0.18714661149169878,L_h=0.046035280852638784,A_h=0.18852473773378414,K_h=0.05341705279827689,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.207, MAE_h(kcal/mol): 0.151)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.207, MAE_h(kcal/mol): 0.151)"""), +) + +entry( + index = 1021, + label = "[H][H] + C=C(C)[C]=O <=> C=C(C)C=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10978095000782141,B_g=0.006714700200798906,E_g=-0.05914214106991875,L_g=0.05401081995577111,A_g=0.19968169592768797,K_g=1.4731656395781139,S_h=0.2545281881791917,B_h=0.016772089584528273,E_h=0.20344955171721926,L_h=0.08059106332705587,A_h=0.121568327652892,K_h=0.5801251737893282,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.12300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.12300000000000001)"""), +) + +entry( + index = 1022, + label = "O + C=C(C)[C]=O <=> C=C(C)C=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3605192910212784,B_g=-2.3738151215333065,E_g=0.026338338233046366,L_g=0.31193301052903477,A_g=0.06308592786907793,K_g=-0.18323947698621204,S_h=-0.03066330888639937,B_h=-5.097864900483393,E_h=0.4443210952740438,L_h=0.39907750396473063,A_h=0.42643477596187196,K_h=-1.732414643182321,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7490000000000001, MAE_h(kcal/mol): 0.573)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7490000000000001, MAE_h(kcal/mol): 0.573)"""), +) + +entry( + index = 1023, + label = "OO + C=C(C)[C]=O <=> C=C(C)C=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23213363674530454,B_g=-2.399471727104045,E_g=-0.10595445054841418,L_g=0.3010252879321038,A_g=0.4514389707052399,K_g=-0.4167292485973984,S_h=0.43704928020942313,B_h=-5.227885247057159,E_h=-0.08884515986209907,L_h=0.441579503707342,A_h=1.3839099740268828,K_h=-2.136117666608519,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7040000000000001, MAE_h(kcal/mol): 0.5579999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7040000000000001, MAE_h(kcal/mol): 0.5579999999999999)"""), +) + +entry( + index = 1024, + label = "[O]O + C=C(C)[C]=O <=> C=C(C)C=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8663136132428108,B_g=-4.982644750094575,E_g=0.25098024615169534,L_g=0.6240566129851665,A_g=0.8256295672663546,K_g=-1.8194638406544683,S_h=-0.40947209445024674,B_h=-8.268427581869137,E_h=0.308172485198238,L_h=0.7931409741550655,A_h=2.1927454603325054,K_h=-3.96901823812332,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.586, MAE_g(kcal/mol): 0.47100000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2, MAE_h(kcal/mol): 0.971)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.586, MAE_g(kcal/mol): 0.47100000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2, MAE_h(kcal/mol): 0.971)"""), +) + +entry( + index = 1025, + label = "[OH] + C=C(C)[C]=O <=> C=C(C)C=O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.02263645657212557,B_g=-2.877908777328436,E_g=0.3327661742524742,L_g=0.23470662776111287,A_g=0.9365540688367574,K_g=-0.06782140421156276,S_h=0.631489698141946,B_h=-5.938705169623829,E_h=0.3685021605831452,L_h=0.4216699777844492,A_h=2.176413198272047,K_h=-1.8140466316496757,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8390000000000001, MAE_h(kcal/mol): 0.6559999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8390000000000001, MAE_h(kcal/mol): 0.6559999999999999)"""), +) + +entry( + index = 1026, + label = "[O]O + [CH2]C(=C)CO <=> C=C(C)CO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7095517532056005,B_g=-6.752671977043598,E_g=0.23609941492066722,L_g=0.7499279199152078,A_g=1.087165673995725,K_g=-2.571627550483698,S_h=0.1796475522063087,B_h=-12.072173297364499,E_h=0.1182696212223685,L_h=1.0650496799937488,A_h=2.7904344132496877,K_h=-5.519586191478984,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.7809999999999999, MAE_g(kcal/mol): 0.612, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.6669999999999998, MAE_h(kcal/mol): 1.32)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.7809999999999999, MAE_g(kcal/mol): 0.612, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.6669999999999998, MAE_h(kcal/mol): 1.32)"""), +) + +entry( + index = 1027, + label = "C=C(C)CO + [CH2]C(=C)C <=> C=C(C)C[O] + C=C(C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.20828765448198702,B_g=-1.8282750520533335,E_g=0.3246733478095899,L_g=0.13536425099121463,A_g=0.4075515142618087,K_g=-0.41769686915035203,S_h=0.07221967945226072,B_h=-4.051156028243355,E_h=0.4983319152298149,L_h=0.37317899325575404,A_h=0.9878379581432958,K_h=-2.295393873991662,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.607, MAE_h(kcal/mol): 0.45)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.607, MAE_h(kcal/mol): 0.45)"""), +) + +entry( + index = 1028, + label = "C=C(C)CO + [H] <=> C=C(C)C[O] + [H][H]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.44893928427677665,B_g=-1.6189391419723134,E_g=-0.09209988354021556,L_g=0.35862803266777826,A_g=-0.35370929485693103,K_g=0.22872497343376358,S_h=-0.17890717587412455,B_h=-3.5692443405788126,E_h=0.11744860984410488,L_h=0.5499456751794056,A_h=-0.14339843376422293,K_h=-1.8363385566612798,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.221, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5589999999999999, MAE_h(kcal/mol): 0.428)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.221, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5589999999999999, MAE_h(kcal/mol): 0.428)"""), +) + +entry( + index = 1029, + label = "C + C=C(O)[CH]C <=> C=C(O)CC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13701360420647635,B_g=0.14484253413491877,E_g=-0.14894759102623686,L_g=0.07968208644397828,A_g=-0.0007403763321841588,K_g=0.19565727408244932,S_h=-0.1419470029347926,B_h=0.2744670359370225,E_h=0.1115255991866316,L_h=0.1516671912167351,A_h=-0.10303692797208451,K_h=-1.0050278838756903,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.20600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.20600000000000002)"""), +) + +entry( + index = 1030, + label = "[H][H] + C=C(O)[CH]C <=> C=C(O)CC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10382861751541017,B_g=0.4283113733979031,E_g=-0.09497342336413822,L_g=0.0720584093601018,A_g=-0.09011332922316698,K_g=1.130217458143424,S_h=-0.09365394079192883,B_h=0.6613100042738782,E_h=0.17173798723178688,L_h=0.11057997000988155,A_h=-0.15065558791137457,K_h=-0.0011142297276434865,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057999999999999996, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27399999999999997, MAE_h(kcal/mol): 0.171)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057999999999999996, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27399999999999997, MAE_h(kcal/mol): 0.171)"""), +) + +entry( + index = 1031, + label = "O + C=C(O)[CH]C <=> C=C(O)CC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6158391687437957,B_g=-1.4959047225725222,E_g=2.1783411089192195,L_g=-0.31002709125806566,A_g=-1.619774814268046,K_g=1.576818326083896,S_h=0.22122591414837356,B_h=-5.881373651861329,E_h=2.4102841537374275,L_h=-0.1119874180869049,A_h=-0.5082426954388543,K_h=-0.5970438725485464,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.879, MAE_g(kcal/mol): 0.6629999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.224, MAE_h(kcal/mol): 0.934)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.879, MAE_g(kcal/mol): 0.6629999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.224, MAE_h(kcal/mol): 0.934)"""), +) + +entry( + index = 1032, + label = "[O]O + C=C(O)[CH]C <=> C=C(O)CC + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7183043209345894,B_g=-4.29484979841296,E_g=0.11988965260269226,L_g=0.5635656675081003,A_g=0.4089149795864251,K_g=-2.0439518089396933,S_h=-0.3582615097310534,B_h=-7.218977118062398,E_h=0.2675837351853302,L_h=0.7190227058905702,A_h=1.5874841435425884,K_h=-4.400364421437304,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.495, MAE_g(kcal/mol): 0.38799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.031, MAE_h(kcal/mol): 0.8109999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.495, MAE_g(kcal/mol): 0.38799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.031, MAE_h(kcal/mol): 0.8109999999999999)"""), +) + +entry( + index = 1033, + label = "CC(=O)OO + [CH]=C <=> C=C + CC(=O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.19087048452882305,B_g=-0.33784618215548035,E_g=-0.1236868302271615,L_g=0.10499416045419512,A_g=0.5913627670293115,K_g=0.24574629861526476,S_h=0.059083497400042775,B_h=-0.8107340751178573,E_h=-0.08784088701547302,L_h=0.09338271381875247,A_h=1.0612671632867485,K_h=-0.6439294866143868,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.195, MAE_h(kcal/mol): 0.138)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.195, MAE_h(kcal/mol): 0.138)"""), +) + +entry( + index = 1034, + label = "CC(C)(C)OO + [CH]=C <=> C=C + CC(C)(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4547596685119669,B_g=-2.8386101880527996,E_g=-0.11932520728013601,L_g=0.43590572864684163,A_g=0.6024170988009324,K_g=-0.8880117710969209,S_h=0.03143300705352152,B_h=-5.514322922107615,E_h=-0.055674834088501844,L_h=0.621615570226579,A_h=1.5088942954500504,K_h=-2.8112822378905955,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29, MAE_g(kcal/mol): 0.20800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7040000000000001, MAE_h(kcal/mol): 0.534)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29, MAE_g(kcal/mol): 0.20800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7040000000000001, MAE_h(kcal/mol): 0.534)"""), +) + +entry( + index = 1035, + label = "CC(C)OO + [CH]=C <=> C=C + CC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.47624524306277655,B_g=-2.854187412863605,E_g=-0.06795335246878369,L_g=0.43616229470254897,A_g=0.5423879722241396,K_g=-0.8122661409933672,S_h=0.028427518972377903,B_h=-5.5909848595529805,E_h=-0.012989572877528013,L_h=0.612049321578061,A_h=1.5433327905847154,K_h=-2.7139410763552156,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.295, MAE_g(kcal/mol): 0.213, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.731, MAE_h(kcal/mol): 0.5579999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.295, MAE_g(kcal/mol): 0.213, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.731, MAE_h(kcal/mol): 0.5579999999999999)"""), +) + +entry( + index = 1036, + label = "CCC(C)OO + [CH]=C <=> C=C + CCC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3320917720489005,B_g=-2.8816033285306224,E_g=-0.04327169790973356,L_g=0.3790580211608203,A_g=0.6219747627045693,K_g=-0.8137835459514079,S_h=0.2596008656234634,B_h=-5.64342696133957,E_h=-0.0158411213252472,L_h=0.530571272744131,A_h=1.516818521342041,K_h=-2.6332034038534697,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.209, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.715, MAE_h(kcal/mol): 0.552)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.209, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.715, MAE_h(kcal/mol): 0.552)"""), +) + +entry( + index = 1037, + label = "CCCCOO + [CH]=C <=> C=C + CCCCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17416436907290525,B_g=-3.1242708344773984,E_g=0.007147197266134207,L_g=0.3578729954181251,A_g=0.87979432685555,K_g=-0.5860628453642703,S_h=0.42117150659050345,B_h=-5.965219438866502,E_h=0.05104198416829998,L_h=0.5684257616490717,A_h=1.7399576852201184,K_h=-2.551505441257505,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.586)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.586)"""), +) + +entry( + index = 1038, + label = "CCCOO + [CH]=C <=> C=C + CCCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3208468483501826,B_g=-2.9716360227077097,E_g=-0.006516777814967498,L_g=0.3875540228341019,A_g=0.6456374834995244,K_g=-0.751760534598832,S_h=0.2846637040367073,B_h=-5.779890781140959,E_h=0.023626068501282613,L_h=0.5540800539056617,A_h=1.6361144067872393,K_h=-2.644851502782585,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7390000000000001, MAE_h(kcal/mol): 0.573)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7390000000000001, MAE_h(kcal/mol): 0.573)"""), +) + +entry( + index = 1039, + label = "CCOO + [CH]=C <=> C=C + CCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4459264657368985,B_g=-2.796357423907161,E_g=-0.04626985553214268,L_g=0.417740851902759,A_g=0.5135279561864263,K_g=-0.7929137299342962,S_h=0.07473402679819306,B_h=-5.495395677655145,E_h=0.017761701513685318,L_h=0.5869351699536756,A_h=1.525006643748474,K_h=-2.7004676932012104,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.725, MAE_h(kcal/mol): 0.5589999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.725, MAE_h(kcal/mol): 0.5589999999999999)"""), +) + +entry( + index = 1040, + label = "COO + [CH]=C <=> C=C + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.33141736984532677,B_g=-2.896938648203189,E_g=0.004149039643725088,L_g=0.3776945558362039,A_g=0.5606188230968326,K_g=-0.6288653939149962,S_h=0.2610889487465662,B_h=-5.733203089460949,E_h=0.03302371659890728,L_h=0.5495718217839463,A_h=1.5867217758342007,K_h=-2.6014918393680375,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.306, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.591)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.306, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.591)"""), +) + +entry( + index = 1041, + label = "CO + [CH]=C <=> C=C + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05963328180513003,B_g=-2.311975371649093,E_g=-0.13319443520580362,L_g=0.29557142663363833,A_g=0.16390905730334446,K_g=-0.2608836959020003,S_h=0.7000588091444274,B_h=-4.938273483374667,E_h=-0.1000094485147374,L_h=0.4261928708236336,A_h=0.5258504573191152,K_h=-2.0021828550705316,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.248, MAE_g(kcal/mol): 0.19399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.629, MAE_h(kcal/mol): 0.496)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.248, MAE_g(kcal/mol): 0.19399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.629, MAE_h(kcal/mol): 0.496)"""), +) + +entry( + index = 1042, + label = "C + [CH]=C <=> C=C + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15945946885150505,B_g=-0.16135805766373965,E_g=-0.1660348903363485,L_g=0.1316770302477628,A_g=0.23519776849632415,K_g=0.550143597565237,S_h=-0.05395950674462964,B_h=-0.20932124916355108,E_h=-0.0042516660660080405,L_h=0.18650886158179758,A_h=0.3300319131445069,K_h=-0.5355999674359957,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.209, MAE_h(kcal/mol): 0.131)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.209, MAE_h(kcal/mol): 0.131)"""), +) + +entry( + index = 1043, + label = "[H][H] + [CH]=C <=> C=C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.22184167268207128,B_g=-0.046328499202018654,E_g=-0.09037722573760887,L_g=0.13685966457305193,A_g=0.14097938238183902,K_g=1.1469675563517485,S_h=-0.09278161620252376,B_h=-0.044847746537650335,E_h=0.05494911867378668,L_h=0.1479873009320178,A_h=0.27169612253538283,K_h=0.09993614392739246,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.114, MAE_h(kcal/mol): 0.077)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.114, MAE_h(kcal/mol): 0.077)"""), +) + +entry( + index = 1044, + label = "O + [CH]=C <=> C=C + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.33739169371394157,B_g=-2.0190429101598735,E_g=-0.20106715262850788,L_g=0.31068683254417034,A_g=-0.5056330521293735,K_g=-0.11346817075127322,S_h=0.2338562945479112,B_h=-4.557917971017841,E_h=-0.08237236479953854,L_h=0.3464448102510449,A_h=-0.45313963713164324,K_h=-1.6811234234170485,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.212, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.652, MAE_h(kcal/mol): 0.531)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.212, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.652, MAE_h(kcal/mol): 0.531)"""), +) + +entry( + index = 1045, + label = "[O]O + [CH]=C <=> C=C + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8394768038158186,B_g=-4.897677402903025,E_g=0.26278961517296945,L_g=0.6052246644962446,A_g=0.7487916988113609,K_g=-1.6766811654239433,S_h=-0.32039235990864384,B_h=-8.193656902777272,E_h=0.2528568435877265,L_h=0.7409334470479807,A_h=2.1329655693526854,K_h=-3.7972509290565957,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5770000000000001, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.209, MAE_h(kcal/mol): 0.987)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5770000000000001, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.209, MAE_h(kcal/mol): 0.987)"""), +) + +entry( + index = 1046, + label = "C=CC + [CH]=C=C <=> C=C=C + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1276232865675862,B_g=-0.24826064596119707,E_g=-0.2163878113836058,L_g=0.1262524907842353,A_g=0.33827134876208115,K_g=-0.02373602538230006,S_h=-0.03237130577153709,B_h=-0.34748573539134336,E_h=-0.038462916979903776,L_h=0.1923512371931914,A_h=0.4748084731508152,K_h=-1.145897309376512,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.134)"""), +) + +entry( + index = 1047, + label = "C + [CH]=C=C <=> C=C=C + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.20292175868833545,B_g=-0.22189298589321277,E_g=-0.13115656767761355,L_g=0.1358773831026294,A_g=0.22757409141244764,K_g=0.42851662624246906,S_h=-0.08993006775480455,B_h=-0.35366531210452407,E_h=0.018216189955224105,L_h=0.22903285270061247,A_h=0.31922681696985894,K_h=-0.7148590053293761,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28600000000000003, MAE_h(kcal/mol): 0.179)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28600000000000003, MAE_h(kcal/mol): 0.179)"""), +) + +entry( + index = 1048, + label = "O + [CH]=C=C <=> C=C=C + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.31050357107580795,B_g=-2.2467562802882766,E_g=0.1625822442724006,L_g=0.24592956008362718,A_g=0.1610501783968908,K_g=-0.007029909926382262,S_h=0.18916248764368535,B_h=-5.029420407279398,E_h=0.3362847944450325,L_h=0.3321724070949799,A_h=0.5014107078983034,K_h=-1.6118799102109933,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.711, MAE_h(kcal/mol): 0.5539999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.711, MAE_h(kcal/mol): 0.5539999999999999)"""), +) + +entry( + index = 1049, + label = "OO + [CH]=C=C <=> C=C=C + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21831572203077837,B_g=-2.3484370733944795,E_g=-0.043660212222661886,L_g=0.27833018769010226,A_g=0.4174989467645206,K_g=-0.3499707609023377,S_h=0.5945002033676761,B_h=-5.333465844210115,E_h=-0.15447475691204735,L_h=0.4283113733979031,A_h=1.3826198132896113,K_h=-2.2923224117819077,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.237, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.664, MAE_h(kcal/mol): 0.53)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.237, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.664, MAE_h(kcal/mol): 0.53)"""), +) + +entry( + index = 1050, + label = "C + [CH2]C=C=C <=> C=C=CC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03768588835404714,B_g=-0.090084007388229,E_g=-0.1716133694333004,L_g=0.08861058518259517,A_g=0.20608851686163804,K_g=0.34802085887896167,S_h=0.04135844818002995,B_h=-0.04012693111263451,E_h=0.03836029055762082,L_h=0.1449231691809982,A_h=0.1731527657675447,K_h=-0.7502504600995259,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.263, MAE_h(kcal/mol): 0.162)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.263, MAE_h(kcal/mol): 0.162)"""), +) + +entry( + index = 1051, + label = "[H][H] + [CH2]C=C=C <=> C=C=CC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.042267425063107524,B_g=0.0316895731092289,E_g=-0.06978596715240784,L_g=0.0872324589405098,A_g=0.10253845677813875,K_g=1.2529439982763662,S_h=0.05568949500597085,B_h=0.12095989957792876,E_h=0.15065558791137457,L_h=0.12440521518314217,A_h=0.07636138863725131,K_h=0.20753261723233385,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.131)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.131)"""), +) + +entry( + index = 1052, + label = "[H][H] + [CH]=C=O <=> C=C=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0034746374401513993,B_g=-0.12277785334408392,E_g=-0.06591548494059363,L_g=0.09800090282148534,A_g=0.07084155321017536,K_g=1.225784648665056,S_h=0.13018894712466,B_h=-0.13351697539012147,E_h=0.12576868050775855,L_h=0.14742285560946156,A_h=0.07593622203065052,K_h=0.19393461627984265,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.248, MAE_h(kcal/mol): 0.162)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.248, MAE_h(kcal/mol): 0.162)"""), +) + +entry( + index = 1053, + label = "O + [CH]=C=O <=> C=C=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2883875770738316,B_g=-2.1293809750315167,E_g=-0.08102356039239116,L_g=0.29829102682413655,A_g=-0.5376964786340617,K_g=-0.14789933542720385,S_h=0.24828263733740058,B_h=-4.752131144729594,E_h=0.12660435280349117,L_h=0.35838612752953986,A_h=-0.4728439102099701,K_h=-1.7211770499423378,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.669, MAE_h(kcal/mol): 0.54)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.669, MAE_h(kcal/mol): 0.54)"""), +) + +entry( + index = 1054, + label = "[OH] + [CH]=C=O <=> C=C=O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2534066279928137,B_g=-2.8872331208387156,E_g=0.21420333468072578,L_g=0.3262713878137101,A_g=0.48295994326357544,K_g=-0.4523332866708486,S_h=0.38300180795997957,B_h=-5.793188233285336,E_h=0.2714615478558789,L_h=0.4805042395875191,A_h=1.468283554060939,K_h=-2.3246277434248346,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.262, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.797, MAE_h(kcal/mol): 0.623)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.262, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.797, MAE_h(kcal/mol): 0.623)"""), +) + +entry( + index = 1055, + label = "CC(=O)OO + [CH2]C=C <=> C=CC + CC(=O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.413401220331937,B_g=0.2540956911138564,E_g=0.512105847191934,L_g=-0.17329937494223463,A_g=-0.15887303215274529,K_g=0.8587412493700758,S_h=0.7483372103698223,B_h=-0.4095820513312643,E_h=0.5357319156932167,L_h=-0.14498914330960871,A_h=0.10214994246521043,K_h=-0.09454825675753742,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6709999999999999, MAE_g(kcal/mol): 0.498, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7070000000000001, MAE_h(kcal/mol): 0.516)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6709999999999999, MAE_g(kcal/mol): 0.498, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7070000000000001, MAE_h(kcal/mol): 0.516)"""), +) + +entry( + index = 1056, + label = "CC(C)OO + [CH2]C=C <=> C=CC + CC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.26784763169977205,B_g=-2.8026469575013593,E_g=0.20118443996825983,L_g=0.2790852249397554,A_g=0.6334835829177291,K_g=-0.7782967952177098,S_h=0.252790869459116,B_h=-5.591629939921616,E_h=0.21217279761127025,L_h=0.5054571211197456,A_h=1.562384652835672,K_h=-2.7809487996472493,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.755, MAE_h(kcal/mol): 0.573)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.755, MAE_h(kcal/mol): 0.573)"""), +) + +entry( + index = 1057, + label = "CCOO + [CH2]C=C <=> C=CC + CCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.26874927812411514,B_g=-2.6139682801341504,E_g=0.3066990629926042,L_g=0.21165966549985546,A_g=0.4219118829226876,K_g=-0.34824810309973103,S_h=0.3415187419814631,B_h=-5.483241777073349,E_h=0.2859025515628372,L_h=0.427453709725967,A_h=1.3653565829698717,K_h=-2.2943382879338943,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39399999999999996, MAE_g(kcal/mol): 0.331, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.777, MAE_h(kcal/mol): 0.631)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39399999999999996, MAE_g(kcal/mol): 0.331, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.777, MAE_h(kcal/mol): 0.631)"""), +) + +entry( + index = 1058, + label = "COO + [CH2]C=C <=> C=CC + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1501644471761633,B_g=-2.6907694962954714,E_g=0.5042036126761467,L_g=0.17873124486449662,A_g=0.4142222317102006,K_g=-0.44537668133181124,S_h=0.5037857765282804,B_h=-5.631045816537005,E_h=0.45534610521072666,L_h=0.39161509697301305,A_h=1.3614347875469162,K_h=-2.4748948170232805,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.341, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.836, MAE_h(kcal/mol): 0.6659999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.341, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.836, MAE_h(kcal/mol): 0.6659999999999999)"""), +) + +entry( + index = 1059, + label = "CC + [CH2]C=C <=> C=CC + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.02449839309068771,B_g=-0.13593602677250538,E_g=-0.19171348728329018,L_g=0.06609141595022155,A_g=0.3831704085108729,K_g=0.19722599225163162,S_h=0.1419470029347926,B_h=-0.15855049196842744,E_h=-0.014462995083161836,L_h=0.11999227902497521,A_h=0.2707358324411637,K_h=-0.8933556755143689,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.183, MAE_h(kcal/mol): 0.114)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.183, MAE_h(kcal/mol): 0.114)"""), +) + +entry( + index = 1060, + label = "C + C=[C]C <=> C=CC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15510517636321403,B_g=-0.10151219255530922,E_g=-0.2104794616436015,L_g=0.1285395939093983,A_g=0.214841084590627,K_g=0.3098291688722343,S_h=-0.06635531246466343,B_h=-0.053981498120833124,E_h=-0.024095217860290393,L_h=0.15558165618095632,A_h=0.32774481001934397,K_h=-0.7612754700362088,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18600000000000003, MAE_h(kcal/mol): 0.115)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18600000000000003, MAE_h(kcal/mol): 0.115)"""), +) + +entry( + index = 1061, + label = "C + [CH2]C=C <=> C=CC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.046247864155939185,B_g=-0.08815609674105637,E_g=-0.16972944153853478,L_g=0.08757699050103115,A_g=0.2426235231943692,K_g=0.3881917727440031,S_h=0.03478302669518647,B_h=-0.04712751920407878,E_h=0.018626695644355915,L_h=0.16593959437280004,A_h=0.13227812786399154,K_h=-0.7772338787012077,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.174)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.174)"""), +) + +entry( + index = 1062, + label = "C + [CH]=CC <=> C=CC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13332638346302456,B_g=-0.14170509779655419,E_g=-0.19415453004187752,L_g=0.13635386292037166,A_g=0.2447640171448422,K_g=0.5086971838803931,S_h=-0.07425021652171628,B_h=-0.09715056960828374,E_h=0.02368471217115859,L_h=0.19481427132798224,A_h=0.35950768771591785,K_h=-0.5484869138912408,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.24600000000000002, MAE_h(kcal/mol): 0.152)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.24600000000000002, MAE_h(kcal/mol): 0.152)"""), +) + +entry( + index = 1063, + label = "[H][H] + C=[C]C <=> C=CC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.19324555315879993,B_g=0.0007403763321841588,E_g=-0.10852744156422248,L_g=0.13968189118583313,A_g=0.06717632384292704,K_g=1.0461370964587475,S_h=-0.10854943294042597,B_h=0.11171619111372853,E_h=0.09036256482013987,L_h=0.1419470029347926,A_h=0.26957028950237877,K_h=-0.011047001312886408,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.15, MAE_h(kcal/mol): 0.094)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.15, MAE_h(kcal/mol): 0.094)"""), +) + +entry( + index = 1064, + label = "[H][H] + [CH2]C=C <=> C=CC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06884033797565778,B_g=0.0069639357977717906,E_g=-0.06726428934774101,L_g=0.0952959635484561,A_g=0.11605582268455053,K_g=1.21182012477584,S_h=0.027694473098928238,B_h=0.08379447379403088,E_h=0.13719686567483877,L_h=0.13049682639150886,A_h=0.11316762194315884,K_h=0.14442469798705246,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.195, MAE_h(kcal/mol): 0.125)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.195, MAE_h(kcal/mol): 0.125)"""), +) + +entry( + index = 1065, + label = "[H][H] + [CH]=CC <=> C=CC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21610925395169492,B_g=-0.023010309967584894,E_g=-0.093287417855204,L_g=0.1415071754107228,A_g=0.10946574028223804,K_g=1.1421734363393878,S_h=-0.11996295719003722,B_h=0.040251548911120955,E_h=0.08328134168261611,L_h=0.15773681104889833,A_h=0.2946624497505607,K_h=0.09914445438406683,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.145, MAE_h(kcal/mol): 0.09300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.145, MAE_h(kcal/mol): 0.09300000000000001)"""), +) + +entry( + index = 1066, + label = "O + C=[C]C <=> C=CC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2936215246102622,B_g=-2.1042961452420696,E_g=-0.15327989213832438,L_g=0.28692881578566676,A_g=-0.48950604291348093,K_g=-0.2606491212224964,S_h=0.28829228111028316,B_h=-4.680343962342668,E_h=0.020752528677359938,L_h=0.2955860875511073,A_h=-0.2877498271639304,K_h=-1.8402896739191736,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27699999999999997, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.535)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27699999999999997, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.535)"""), +) + +entry( + index = 1067, + label = "O + [CH2]C=C <=> C=CC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09533261584212857,B_g=-2.719219006644053,E_g=0.3531448495343748,L_g=0.13705025650014885,A_g=0.16024382793609615,K_g=0.16080827325865238,S_h=1.0875468578499188,B_h=-6.273692472872854,E_h=0.5493372471044423,L_h=0.2167689952377996,A_h=0.4489099624418386,K_h=-1.6170772054537514,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.389, MAE_g(kcal/mol): 0.309, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.838, MAE_h(kcal/mol): 0.6679999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.389, MAE_g(kcal/mol): 0.309, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.838, MAE_h(kcal/mol): 0.6679999999999999)"""), +) + +entry( + index = 1068, + label = "O + [CH]=CC <=> C=CC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3891887151318946,B_g=-2.0021095504831865,E_g=-0.2009205434538179,L_g=0.32543571551797756,A_g=-0.7163837407461514,K_g=-0.18040258945596188,S_h=0.11679619901673469,B_h=-4.488967676161165,E_h=-0.03752461826188821,L_h=0.3591338343204585,A_h=-0.6045136099989985,K_h=-1.7462398883555819,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28600000000000003, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.544)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28600000000000003, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.544)"""), +) + +entry( + index = 1069, + label = "OO + C=[C]C <=> C=CC + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5210783286829578,B_g=-1.983255610618061,E_g=-0.11274978579529255,L_g=0.3337118034292242,A_g=0.21436460477288474,K_g=-0.40897362325630104,S_h=0.10769909972722437,B_h=-4.715618129773066,E_h=-0.14786268313353138,L_h=0.45077922941913523,A_h=1.3278979388365941,K_h=-2.2467636107470113,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22699999999999998, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.636, MAE_h(kcal/mol): 0.505)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22699999999999998, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.636, MAE_h(kcal/mol): 0.505)"""), +) + +entry( + index = 1070, + label = "OO + [CH2]C=C <=> C=CC + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1785333224786652,B_g=-3.3085292452277053,E_g=0.16908436116989908,L_g=0.22019231946680956,A_g=0.2717767575814623,K_g=-0.4523845998819901,S_h=1.1371667330237265,B_h=-6.471123717969052,E_h=0.18672877534383248,L_h=0.3281333243322723,A_h=1.0612671632867485,K_h=-2.454604107246194,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.4, MAE_g(kcal/mol): 0.32899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.905, MAE_h(kcal/mol): 0.747)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.4, MAE_g(kcal/mol): 0.32899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.905, MAE_h(kcal/mol): 0.747)"""), +) + +entry( + index = 1071, + label = "OO + [CH]=CC <=> C=CC + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5394044755191993,B_g=-1.9182124502668727,E_g=-0.0752911416620148,L_g=0.32888836158192547,A_g=0.1922559412296429,K_g=-0.19739459280252505,S_h=0.09494410152920024,B_h=-4.661226125963101,E_h=-0.10865938982144344,L_h=0.4579850703551454,A_h=1.2911430187418282,K_h=-1.9942439682610718,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.222, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.618, MAE_h(kcal/mol): 0.491)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.222, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.618, MAE_h(kcal/mol): 0.491)"""), +) + +entry( + index = 1072, + label = "[O]O + C=[C]C <=> C=CC + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7333171004228386,B_g=-4.952949061761129,E_g=0.2534506107452207,L_g=0.5898013793188637,A_g=0.739034858235746,K_g=-1.8376213869398166,S_h=-0.24678722375556328,B_h=-8.19019692625459,E_h=0.29949322205659396,L_h=0.737854654379492,A_h=2.1196021430796983,K_h=-4.020316788347327,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.581, MAE_g(kcal/mol): 0.461, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.18, MAE_h(kcal/mol): 0.95)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.581, MAE_g(kcal/mol): 0.461, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.18, MAE_h(kcal/mol): 0.95)"""), +) + +entry( + index = 1073, + label = "[O]O + [CH2]C=C <=> C=CC + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.668288600989119,B_g=-4.969017427307145,E_g=0.28050000347551324,L_g=0.5678100031153739,A_g=0.8256588891012925,K_g=-1.7534823815852643,S_h=-0.2044245027289073,B_h=-8.23947960032661,E_h=0.3177387338467561,L_h=0.7648160816049705,A_h=2.0759272699395677,K_h=-4.0572256480755176,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.589, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.173, MAE_h(kcal/mol): 0.9329999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.589, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.173, MAE_h(kcal/mol): 0.9329999999999999)"""), +) + +entry( + index = 1074, + label = "[O]O + [CH]=CC <=> C=CC + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.700997107862443,B_g=-4.942107313292809,E_g=0.3014064717862976,L_g=0.5709767612886764,A_g=0.7129970688108139,K_g=-1.6917525885820686,S_h=-0.1931795790301895,B_h=-8.215435695677462,E_h=0.3462175660302755,L_h=0.7018327801581756,A_h=2.098241186327375,K_h=-3.784789149207951,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.58, MAE_g(kcal/mol): 0.46, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.19, MAE_h(kcal/mol): 0.965)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.58, MAE_g(kcal/mol): 0.46, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.19, MAE_h(kcal/mol): 0.965)"""), +) + +entry( + index = 1075, + label = "[OH] + C=[C]C <=> C=CC + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06304194511667094,B_g=-2.969576163803316,E_g=0.2963851075531674,L_g=0.2402264631881888,A_g=0.7108858966952789,K_g=0.5137991831596027,S_h=0.6903239599450159,B_h=-6.059291215806297,E_h=0.2520504931269319,L_h=0.36783508883830596,A_h=1.8344399678490455,K_h=-1.3687212635290058,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.365, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.851, MAE_h(kcal/mol): 0.664)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.365, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.851, MAE_h(kcal/mol): 0.664)"""), +) + +entry( + index = 1076, + label = "[OH] + [CH2]C=C <=> C=CC + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10698071477124371,B_g=-2.9371608752793725,E_g=0.3917103929365615,L_g=0.17906111550754897,A_g=0.9259982082590823,K_g=0.20544343649300234,S_h=0.8391102808790938,B_h=-6.077155543742267,E_h=0.3516714273287409,L_h=0.35867934587891975,A_h=2.0066544348985746,K_h=-1.6589707771213997,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.396, MAE_g(kcal/mol): 0.308, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.848, MAE_h(kcal/mol): 0.6629999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.396, MAE_g(kcal/mol): 0.308, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.848, MAE_h(kcal/mol): 0.6629999999999999)"""), +) + +entry( + index = 1077, + label = "C=CC + C=[C]C=C <=> C=CC=C + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09553053822795997,B_g=-0.14362567798499232,E_g=-0.22578545948123047,L_g=0.10334480723893337,A_g=0.33720110178684465,K_g=-0.15349247544162478,S_h=0.010805096174648022,B_h=-0.1369549605366004,E_h=-0.01820885949648961,L_h=0.08803880940130443,A_h=0.44936445088337745,K_h=-1.1152193395726435,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.084, MAE_h(kcal/mol): 0.064)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.084, MAE_h(kcal/mol): 0.064)"""), +) + +entry( + index = 1078, + label = "C + C=[C]C=C <=> C=CC=C + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.00028588789064536824,B_g=-0.10516276100508855,E_g=-0.1641143101479104,L_g=0.07460207854097212,A_g=0.30621525271612743,K_g=0.4589160386144265,S_h=0.10355006008349928,B_h=-0.12047608930145198,E_h=0.03577263862434352,L_h=0.11236860194109873,A_h=0.3092573930909435,K_h=-0.6250022421619166,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17300000000000001, MAE_h(kcal/mol): 0.10800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17300000000000001, MAE_h(kcal/mol): 0.10800000000000001)"""), +) + +entry( + index = 1079, + label = "C + [CH]=CC=C <=> C=CC=C + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11777848048715724,B_g=-0.17379784613618043,E_g=-0.17058710521047088,L_g=0.11972105205179882,A_g=0.2510975334914473,K_g=0.5334081602743813,S_h=0.014177107192516468,B_h=-0.22802124939525192,E_h=0.0014221089944923446,L_h=0.1619298334450304,A_h=0.34417236804335094,K_h=-0.429696830098723,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.188, MAE_h(kcal/mol): 0.11800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.188, MAE_h(kcal/mol): 0.11800000000000001)"""), +) + +entry( + index = 1080, + label = "C=C=C + C=[C]C=C <=> C=CC=C + [CH]=C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03418192907895775,B_g=-0.04786789553626294,E_g=-0.13982116990178858,L_g=0.06859110237868489,A_g=0.3578143517482491,K_g=0.2792904777843213,S_h=0.08765029508837612,B_h=-0.07495394056022796,E_h=0.04288318359680524,L_h=0.06470595924940169,A_h=0.4395929493902934,K_h=-0.6237487337183175,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.067, MAE_h(kcal/mol): 0.052000000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.067, MAE_h(kcal/mol): 0.052000000000000005)"""), +) + +entry( + index = 1081, + label = "C=C + C=[C]C=C <=> C=CC=C + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0711787543119622,B_g=-0.11107111074509284,E_g=-0.20320031612024636,L_g=0.09528130263098708,A_g=0.34434096859424435,K_g=0.10346209457868534,S_h=0.01614900059209606,B_h=-0.09278161620252376,E_h=-0.006260211759260116,L_h=0.11667158121824824,A_h=0.3845925175053652,K_h=-0.9600481890808192,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.081)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.081)"""), +) + +entry( + index = 1082, + label = "C=C + [CH]=CC=C <=> C=CC=C + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1846249336870319,B_g=-0.19430113921656747,E_g=-0.19416186050061202,L_g=0.14001176182888547,A_g=0.35810023963889454,K_g=0.26857334711448727,S_h=-0.07946950314067787,B_h=-0.22208357782030966,E_h=-0.03140368521858353,L_h=0.18087906927370415,A_h=0.4864492416211958,K_h=-0.6854785267215137,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13699999999999998, MAE_h(kcal/mol): 0.094)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13699999999999998, MAE_h(kcal/mol): 0.094)"""), +) + +entry( + index = 1083, + label = "[H][H] + C=[C]C=C <=> C=CC=C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11771250635854676,B_g=-0.0024630341347908653,E_g=-0.07771019304439869,L_g=0.09709192593840776,A_g=0.16114547436043927,K_g=1.0832585394902383,S_h=0.002433712299852879,B_h=0.014323716367206401,E_h=0.0902599383978569,L_h=0.09800090282148534,A_h=0.237660802631115,K_h=0.006150254878242666,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.095, MAE_h(kcal/mol): 0.064)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.095, MAE_h(kcal/mol): 0.064)"""), +) + +entry( + index = 1084, + label = "O + C=[C]C=C <=> C=CC=C + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.27135892143359597,B_g=-1.8943811289210242,E_g=-0.2469265024715187,L_g=0.2725171339136464,A_g=-0.8438310963041097,K_g=-0.35899455560450305,S_h=0.32723167790792923,B_h=-4.376599074220067,E_h=-0.09086836647282012,L_h=0.25980611846802926,A_h=-1.0023889187312716,K_h=-1.9289882246065828,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.22899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6609999999999999, MAE_h(kcal/mol): 0.55)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.22899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6609999999999999, MAE_h(kcal/mol): 0.55)"""), +) + +entry( + index = 1085, + label = "O + [CH]=CC=C <=> C=CC=C + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.42482207504028274,B_g=-1.9639251909351934,E_g=-0.243034028883501,L_g=0.33812473958739125,A_g=-0.6932048302276731,K_g=-0.2629288938889248,S_h=0.12836366289977033,B_h=-4.453063089279601,E_h=-0.11968439975812635,L_h=0.3735308552750099,A_h=-0.6781553984457516,K_h=-1.8052354202508107,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27699999999999997, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.655, MAE_h(kcal/mol): 0.546)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27699999999999997, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.655, MAE_h(kcal/mol): 0.546)"""), +) + +entry( + index = 1086, + label = "[OH] + C=[C]C=C <=> C=CC=C + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.012087926453184931,B_g=-3.0357775366345545,E_g=0.39988385442552526,L_g=0.1987727190446104,A_g=1.2615279654544618,K_g=0.3207662133041032,S_h=0.8123980892505881,B_h=-6.354012309226735,E_h=0.24071760392340008,L_h=0.40363704929758754,A_h=2.5625011293592497,K_h=-1.4995919433159741,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.43700000000000006, MAE_g(kcal/mol): 0.33899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9329999999999999, MAE_h(kcal/mol): 0.7140000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.43700000000000006, MAE_g(kcal/mol): 0.33899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9329999999999999, MAE_h(kcal/mol): 0.7140000000000001)"""), +) + +entry( + index = 1087, + label = "[OH] + [CH]=CC=C <=> C=CC=C + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08321536755400566,B_g=-2.8416523284276156,E_g=0.4348574730478086,L_g=0.16777220905642418,A_g=1.0087370959953457,K_g=1.146667007543634,S_h=0.8691651616905299,B_h=-5.988391018926245,E_h=0.3226648021163378,L_h=0.3105622147456839,A_h=2.199848674846233,K_h=-0.5413690384600445,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39899999999999997, MAE_g(kcal/mol): 0.305, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.915, MAE_h(kcal/mol): 0.693)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39899999999999997, MAE_g(kcal/mol): 0.305, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.915, MAE_h(kcal/mol): 0.693)"""), +) + +entry( + index = 1088, + label = "CC(C)OO + C=C[C]=O <=> C=CC=O + CC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.20300972419314947,B_g=-2.9148029761391574,E_g=-0.04294182726668121,L_g=0.3618461040522223,A_g=0.51638683509288,K_g=-0.9002463067247956,S_h=0.26828745922384184,B_h=-5.656064672197841,E_h=0.1198163480153473,L_h=0.5534129821608225,A_h=1.4034236551781127,K_h=-2.795206541885845,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.725, MAE_h(kcal/mol): 0.547)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.725, MAE_h(kcal/mol): 0.547)"""), +) + +entry( + index = 1089, + label = "COO + C=C[C]=O <=> C=CC=O + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1278138784946831,B_g=-2.926993529014625,E_g=0.04865225462085408,L_g=0.3206855782580237,A_g=0.5167533580296049,K_g=-0.6560687262787132,S_h=0.4379435961750317,B_h=-5.771013595613483,E_h=0.17882654082804508,L_h=0.49138264034951207,A_h=1.477673871699829,K_h=-2.5754173976494323,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.319, MAE_g(kcal/mol): 0.24600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.752, MAE_h(kcal/mol): 0.585)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.319, MAE_g(kcal/mol): 0.24600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.752, MAE_h(kcal/mol): 0.585)"""), +) + +entry( + index = 1090, + label = "CO + C=C[C]=O <=> C=CC=O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0709588405499273,B_g=-2.1723154718394633,E_g=0.026221050893294413,L_g=0.22149714112154992,A_g=0.31537832613424815,K_g=-0.017050647016439144,S_h=0.7199976569022581,B_h=-4.725030438788161,E_h=0.2272002380169883,L_h=0.3495529247544714,A_h=0.9077087137165132,K_h=-1.6192396907804278,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.247, MAE_g(kcal/mol): 0.191, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.608, MAE_h(kcal/mol): 0.469)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.247, MAE_g(kcal/mol): 0.191, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.608, MAE_h(kcal/mol): 0.469)"""), +) + +entry( + index = 1091, + label = "C + C=C[C]=O <=> C=CC=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4450834629824314,B_g=-0.15256150718234368,E_g=0.10479623806836372,L_g=-0.08487205122800189,A_g=0.37527550445382,K_g=1.231876259873423,S_h=0.623770725094521,B_h=-0.3481308157599791,E_h=0.3086269736397768,L_h=-0.006084280749632197,A_h=0.21415935192831884,K_h=0.2406369688773206,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.255, MAE_h(kcal/mol): 0.17600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.255, MAE_h(kcal/mol): 0.17600000000000002)"""), +) + +entry( + index = 1092, + label = "C=C + C=C[C]=O <=> C=CC=O + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3665156062660966,B_g=-0.07680854662005561,E_g=0.04978114526596656,L_g=-0.058885575014211364,A_g=0.33900439463553084,K_g=0.9704501100250699,S_h=0.5577965964840514,B_h=-0.23117334665108547,E_h=0.238694397312679,L_h=-0.036058526514988885,A_h=0.30315112096510777,K_h=0.12881082088257464,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.10099999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.10099999999999999)"""), +) + +entry( + index = 1093, + label = "O + C=C[C]=O <=> C=CC=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2185576271690168,B_g=-2.345365611184725,E_g=0.094394317124113,L_g=0.2645782471041866,A_g=-0.03647636266285519,K_g=0.027547863924238306,S_h=0.11635637149266487,B_h=-5.080623661539856,E_h=0.4855769170317908,L_h=0.3409249748239689,A_h=0.33000259130956894,K_h=-1.5543064873102568,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.74, MAE_h(kcal/mol): 0.5710000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.74, MAE_h(kcal/mol): 0.5710000000000001)"""), +) + +entry( + index = 1094, + label = "OO + C=C[C]=O <=> C=CC=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10110168686617742,B_g=-2.3450210796242037,E_g=0.003569933403699855,L_g=0.24955080669846852,A_g=0.35607703302817345,K_g=-0.1554057251713284,S_h=0.5481057300370469,B_h=-5.159821937707359,E_h=0.04018557478251049,L_h=0.3868942815479972,A_h=1.283526672116686,K_h=-1.9455917136402177,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.213, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6809999999999999, MAE_h(kcal/mol): 0.539)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.213, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6809999999999999, MAE_h(kcal/mol): 0.539)"""), +) + +entry( + index = 1095, + label = "[O]O + C=C[C]=O <=> C=CC=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1705504529167984,B_g=-4.639887160586982,E_g=0.5774055735988299,L_g=0.3707232895796977,A_g=0.6119247037795746,K_g=-0.9156622614434421,S_h=0.3162726420998568,B_h=-7.907417150112647,E_h=0.678411964501459,L_h=0.5204479092317912,A_h=1.8639230728791907,K_h=-2.9975565247928904,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.45, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.1540000000000001, MAE_h(kcal/mol): 0.922)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.45, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.1540000000000001, MAE_h(kcal/mol): 0.922)"""), +) + +entry( + index = 1096, + label = "[OH] + C=C[C]=O <=> C=CC=O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11821830801122703,B_g=-2.7719616572387564,E_g=0.4427890293985339,L_g=0.172522346316378,A_g=0.8022307429858413,K_g=0.42243967595157134,S_h=0.782445834861435,B_h=-5.839993212305097,E_h=0.49885237779996416,L_h=0.33709114490582714,A_h=1.992286735778961,K_h=-1.322847252768526,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8290000000000001, MAE_h(kcal/mol): 0.647)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8290000000000001, MAE_h(kcal/mol): 0.647)"""), +) + +entry( + index = 1097, + label = "CC(C)OO + C=C[CH]C <=> C=CCC + CC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8446960904347802,B_g=-1.532447059363988,E_g=2.6116591856327838,L_g=-0.5661533194413777,A_g=-3.0576442950395584,K_g=1.6965540390531637,S_h=-0.24747628687660597,B_h=-4.400203151345146,E_h=2.614693995548866,L_h=-0.36316558662443166,A_h=-2.1216839933602953,K_h=-0.3073954565723813,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.6669999999999998, MAE_g(kcal/mol): 1.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.905, MAE_h(kcal/mol): 1.354)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.6669999999999998, MAE_g(kcal/mol): 1.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.905, MAE_h(kcal/mol): 1.354)"""), +) + +entry( + index = 1098, + label = "COO + C=C[CH]C <=> C=CCC + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.26137483663721156,B_g=-2.7661486034623004,E_g=0.11909063260063212,L_g=0.312468134016653,A_g=0.7710029887768857,K_g=-0.9329548135981196,S_h=0.38855096522199345,B_h=-5.704540995809068,E_h=0.061465896488754175,L_h=0.5179115705096554,A_h=1.7397451019168177,K_h=-3.011887571618831,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.423, MAE_g(kcal/mol): 0.32799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8420000000000001, MAE_h(kcal/mol): 0.6629999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.423, MAE_g(kcal/mol): 0.32799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8420000000000001, MAE_h(kcal/mol): 0.6629999999999999)"""), +) + +entry( + index = 1099, + label = "COO + [CH2]CC=C <=> C=CCC + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.39149780963326103,B_g=-2.667407324308631,E_g=0.04420999662774913,L_g=0.3424643711582132,A_g=0.4854229773983663,K_g=-0.6046895410086264,S_h=0.24539443659600893,B_h=-5.502594188132421,E_h=0.08592763728576941,L_h=0.5056770348817805,A_h=1.435472420765332,K_h=-2.503432292876676,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.353, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.787, MAE_h(kcal/mol): 0.621)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.353, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.787, MAE_h(kcal/mol): 0.621)"""), +) + +entry( + index = 1100, + label = "CO + C=C[CH]C <=> C=CCC + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07588490881950903,B_g=-2.265800812080499,E_g=0.1132775788241763,L_g=0.18070313826407622,A_g=0.40912756288972546,K_g=-0.2814602935697323,S_h=0.687890247645163,B_h=-4.776248353966087,E_h=0.2927565304795916,L_h=0.3598375583589702,A_h=0.8620179644243958,K_h=-2.129534914664941,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.278, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.617, MAE_h(kcal/mol): 0.465)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.278, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.617, MAE_h(kcal/mol): 0.465)"""), +) + +entry( + index = 1101, + label = "CO + [CH2]CC=C <=> C=CCC + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04849831498742965,B_g=-2.1934418539122826,E_g=-0.02407322648408691,L_g=0.25659537754231976,A_g=0.12035147150296553,K_g=-0.5464417159043162,S_h=0.5243330523610744,B_h=-4.612691158682,E_h=0.13243939795615048,L_h=0.4247047877005308,A_h=0.4601988688929634,K_h=-2.446701872730406,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.618, MAE_h(kcal/mol): 0.47)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.618, MAE_h(kcal/mol): 0.47)"""), +) + +entry( + index = 1102, + label = "C=CC + C=C[CH]C <=> C=CCC + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.005050686068068173,B_g=-0.007220501853479173,E_g=-0.2855653504610504,L_g=0.06947808788555898,A_g=0.43008534441165136,K_g=-0.17475813623039946,S_h=0.06307859741034344,B_h=0.06072552015657001,E_h=-0.11983100893281629,L_h=0.1549365758123206,A_h=0.25057707092129805,K_h=-1.43207841837126,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.221, MAE_h(kcal/mol): 0.141)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.221, MAE_h(kcal/mol): 0.141)"""), +) + +entry( + index = 1103, + label = "C + C=C[CH]C <=> C=CCC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.012974911960059022,B_g=-0.07021113375900864,E_g=-0.18743249938234416,L_g=0.07691117304233856,A_g=0.28058796898032723,K_g=0.2785720928283406,S_h=0.04962720563254213,B_h=0.011003018560479428,E_h=-0.0040537436801766314,L_h=0.17547652118638016,A_h=0.10680478376161578,K_h=-0.9659931911144959,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.052000000000000005, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.315, MAE_h(kcal/mol): 0.192)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.052000000000000005, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.315, MAE_h(kcal/mol): 0.192)"""), +) + +entry( + index = 1104, + label = "C + [CH2]CC=C <=> C=CCC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03040674283069199,B_g=-0.09694531676371783,E_g=-0.1924758549916778,L_g=0.09443829987651998,A_g=0.31463061934332953,K_g=0.3366073346293504,S_h=0.009998745713853393,B_h=-0.005571148638217433,E_h=-0.004163700561194081,L_h=0.18323214652747755,A_h=0.25502665937313745,K_h=-0.8801755107097439,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.16699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.16699999999999998)"""), +) + +entry( + index = 1105, + label = "[H][H] + C=C[CH]C <=> C=CCC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.043946100113307254,B_g=0.031154449621610646,E_g=-0.07410360734702635,L_g=0.08180791947698231,A_g=0.11399596378015696,K_g=1.078706324616116,S_h=0.05019165095509837,B_h=0.11597518763847105,E_h=0.13507103264183473,L_h=0.11592387442732958,A_h=0.07815002056846848,K_h=-0.04504566892348174,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.127)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.127)"""), +) + +entry( + index = 1106, + label = "[H][H] + [CH2]CC=C <=> C=CCC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12013155774093064,B_g=-0.009698196905739032,E_g=-0.09064112225205073,L_g=0.10733990724923403,A_g=0.11544739460958732,K_g=1.0669116165123107,S_h=-0.004669502213874349,B_h=0.05528631977557352,E_h=0.09998012667979944,L_h=0.12315903719827774,A_h=0.14759878661908948,K_h=-0.0031594277145680443,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16, MAE_h(kcal/mol): 0.102)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16, MAE_h(kcal/mol): 0.102)"""), +) + +entry( + index = 1107, + label = "O + C=C[CH]C <=> C=CCC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.17267628594980242,B_g=-2.956161424319187,E_g=0.10083045989300105,L_g=0.19435245242770896,A_g=0.37892607290359936,K_g=-0.20678491044141523,S_h=1.2159545035020962,B_h=-6.651819525774394,E_h=0.3032830692223288,L_h=0.27396123428434227,A_h=0.6861675898425563,K_h=-2.087113549968409,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.377, MAE_g(kcal/mol): 0.28300000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.855, MAE_h(kcal/mol): 0.675)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.377, MAE_g(kcal/mol): 0.28300000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.855, MAE_h(kcal/mol): 0.675)"""), +) + +entry( + index = 1108, + label = "O + C=[C]CC <=> C=CCC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24647201402997995,B_g=-2.2944115925212394,E_g=-0.20364014364431615,L_g=0.28807236734824826,A_g=-0.6005331709061666,K_g=-0.42974081285112997,S_h=0.5165407747263044,B_h=-5.120574661642863,E_h=-0.06917020861871012,L_h=0.2712929473049855,A_h=-0.49882305596502613,K_h=-2.052719037586151,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.72, MAE_h(kcal/mol): 0.585)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.72, MAE_h(kcal/mol): 0.585)"""), +) + +entry( + index = 1109, + label = "O + [CH2]CC=C <=> C=CCC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1206886726047524,B_g=-3.4918933400124037,E_g=0.4451860894047144,L_g=0.21127115118692713,A_g=-0.4768096883853328,K_g=-0.04261928708236336,S_h=0.9755081265518725,B_h=-8.327628366608932,E_h=0.4291763675285737,L_h=0.41606217685255925,A_h=0.29648773397545036,K_h=-2.2762027330247494,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.529, MAE_g(kcal/mol): 0.429, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.171, MAE_h(kcal/mol): 0.932)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.529, MAE_g(kcal/mol): 0.429, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.171, MAE_h(kcal/mol): 0.932)"""), +) + +entry( + index = 1110, + label = "O + [CH]=CCC <=> C=CCC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.40827722967652386,B_g=-1.96841876213944,E_g=-0.19507083738368963,L_g=0.31638992943960875,A_g=-0.699919530428472,K_g=-0.2902055308399868,S_h=0.09631489731255112,B_h=-4.43894462575696,E_h=-0.012667032693210163,L_h=0.3334698982909859,A_h=-0.5680005950424708,K_h=-1.8591802660779715,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6509999999999999, MAE_h(kcal/mol): 0.534)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6509999999999999, MAE_h(kcal/mol): 0.534)"""), +) + +entry( + index = 1111, + label = "OO + [CH2]CC=C <=> C=CCC + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.38956256852735405,B_g=-4.460261599756876,E_g=2.291032251044636,L_g=-0.16137271858120864,A_g=-1.9318324425955673,K_g=0.6487382675442165,S_h=0.7349078099682244,B_h=-10.054112668675046,E_h=2.1406332291889694,L_h=0.15594817911768113,A_h=-0.3414381069353837,K_h=-2.1332587877020655,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.187, MAE_g(kcal/mol): 0.887, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.8869999999999998, MAE_h(kcal/mol): 1.5019999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.187, MAE_g(kcal/mol): 0.887, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.8869999999999998, MAE_h(kcal/mol): 1.5019999999999998)"""), +) + +entry( + index = 1112, + label = "[O]O + C=C[CH]C <=> C=CCC + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6404841710091733,B_g=-4.96931797611526,E_g=0.26251105774105854,L_g=0.5583976941002802,A_g=0.8790246286884279,K_g=-1.9176993181554578,S_h=-0.19194806196279407,B_h=-8.211939066861106,E_h=0.30552618959508465,L_h=0.7562541058030785,A_h=2.0843426365667694,K_h=-4.284345251046427,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.172, MAE_h(kcal/mol): 0.932)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.172, MAE_h(kcal/mol): 0.932)"""), +) + +entry( + index = 1113, + label = "C + C=[C]CO <=> C=CCO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05810854638835473,B_g=-0.31865504118856813,E_g=-0.1287521772126987,L_g=0.09163073418120778,A_g=0.49924089211289246,K_g=0.44723861785037344,S_h=0.08460815471356002,B_h=-0.5287239971430379,E_h=-0.006524108273701994,L_h=0.14872767726420197,A_h=0.7998703352733335,K_h=-0.6387761741240356,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.111)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.111)"""), +) + +entry( + index = 1114, + label = "[H][H] + C=[C]CO <=> C=CCO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23582818794749083,B_g=0.07175786055198742,E_g=-0.09276695528505476,L_g=0.12126777884477762,A_g=0.12841497611091182,K_g=1.0941589316284348,S_h=-0.154056920764181,B_h=0.08964417986415919,E_h=0.05830646877418613,L_h=0.1455975713845719,A_h=0.29993304958066375,K_h=0.018003606651923704,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.124, MAE_h(kcal/mol): 0.08199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.124, MAE_h(kcal/mol): 0.08199999999999999)"""), +) + +entry( + index = 1115, + label = "O + C=[C]CO <=> C=CCO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.48088542344171287,B_g=-2.851753700563752,E_g=0.10256777861307675,L_g=0.3815723685067527,A_g=-0.1102794212017672,K_g=-0.46052140907728134,S_h=0.3717422233437927,B_h=-7.291145484303517,E_h=0.13013030345478405,L_h=0.5897867184013947,A_h=0.6560100826088372,K_h=-2.7083186145058566,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.354, MAE_g(kcal/mol): 0.249, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9740000000000001, MAE_h(kcal/mol): 0.728)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.354, MAE_g(kcal/mol): 0.249, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9740000000000001, MAE_h(kcal/mol): 0.728)"""), +) + +entry( + index = 1116, + label = "[O]O + C=[C]CO <=> C=CCO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9401679849928644,B_g=-4.33723451081582,E_g=0.2628189370079074,L_g=0.5758954990995236,A_g=0.5296916176959914,K_g=-1.6866359283853896,S_h=-0.5316855024717745,B_h=-7.474406952665932,E_h=0.2943692314011808,L_h=0.7224167082846421,A_h=1.8342860282156206,K_h=-3.809177585417621,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.504, MAE_g(kcal/mol): 0.40399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.097, MAE_h(kcal/mol): 0.888)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.504, MAE_g(kcal/mol): 0.40399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.097, MAE_h(kcal/mol): 0.888)"""), +) + +entry( + index = 1117, + label = "COO + C=C[O] <=> C=CO + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7298131411477492,B_g=-2.775355659632828,E_g=-0.32651329295194853,L_g=0.5633310928285965,A_g=0.08929964830363785,K_g=-1.7088765401858526,S_h=-0.3568760530302335,B_h=-5.151912372732836,E_h=-0.21356558477082457,L_h=0.7718459915313528,A_h=0.9746138105862638,K_h=-3.9995495987524983,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.754, MAE_h(kcal/mol): 0.569)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.754, MAE_h(kcal/mol): 0.569)"""), +) + +entry( + index = 1118, + label = "C + C=C[O] <=> C=CO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5570782115280708,B_g=-0.07787879359529212,E_g=-0.3853915375074254,L_g=0.27115366858903006,A_g=-0.3934843639503097,K_g=-0.2532526883593893,S_h=-0.5941043585960133,B_h=0.23627534593029512,E_h=-0.16136538812247417,L_h=0.3339756999436661,A_h=-0.46659835936817895,K_h=-1.552239297947129,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.449, MAE_h(kcal/mol): 0.29)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.449, MAE_h(kcal/mol): 0.29)"""), +) + +entry( + index = 1119, + label = "[H][H] + C=C[O] <=> C=CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7851434436757296,B_g=-0.0008210113782636216,E_g=-0.4136064731765029,L_g=0.3628283855226448,A_g=-0.5395584151526238,K_g=0.18484484744906682,S_h=-0.8644076939718417,B_h=0.4327243095560701,E_h=-0.15047965690174667,L_h=0.3658045517688504,A_h=-0.4963966741239077,K_h=-1.0791241607639823,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39899999999999997, MAE_h(kcal/mol): 0.295)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39899999999999997, MAE_h(kcal/mol): 0.295)"""), +) + +entry( + index = 1120, + label = "[H][H] + [CH]=CO <=> C=CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12224272985646567,B_g=0.5156537892194304,E_g=-0.10096973860895647,L_g=0.06654590439176034,A_g=-0.013685966457305193,K_g=1.4171682653052937,S_h=0.0687963552232508,B_h=0.580608984065805,E_h=0.06216962052726585,L_h=0.05284527701698615,A_h=0.13367091502354592,K_h=0.4481842470271235,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.132, MAE_h(kcal/mol): 0.107)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.132, MAE_h(kcal/mol): 0.107)"""), +) + +entry( + index = 1121, + label = "O + C=C[O] <=> C=CO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7929797040629066,B_g=-2.5634540889947344,E_g=-0.06738890714622744,L_g=0.46901741075056286,A_g=-0.05321179995371098,K_g=-1.4677191087383825,S_h=-0.5563671570308246,B_h=-5.126695594686168,E_h=0.3337851080165692,L_h=0.5619529665865111,A_h=0.35958832276199726,K_h=-3.3034712287009027,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.769, MAE_h(kcal/mol): 0.579)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.769, MAE_h(kcal/mol): 0.579)"""), +) + +entry( + index = 1122, + label = "[O]O + C=C[O] <=> C=CO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.4645523505650802,B_g=-5.051800297795816,E_g=-0.17977950046352967,L_g=0.8897930725694034,A_g=0.3293501804821987,K_g=-2.8896961549735063,S_h=-1.1566071095876116,B_h=-7.967768816873759,E_h=-0.11399596378015696,L_h=1.0498169867434646,A_h=1.6503648185671003,K_h=-5.297671214209568,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.606, MAE_g(kcal/mol): 0.48200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.214, MAE_h(kcal/mol): 0.966)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.606, MAE_g(kcal/mol): 0.48200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.214, MAE_h(kcal/mol): 0.966)"""), +) + +entry( + index = 1123, + label = "[OH] + C=C[O] <=> C=CO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6864754691094052,B_g=-2.808789881920867,E_g=-0.10293430154980159,L_g=0.5184613549147425,A_g=0.2282631545334903,K_g=-0.9689986791956394,S_h=-0.21599196661194298,B_h=-5.350062002785014,E_h=-0.0065680910261089725,L_h=0.7089799774243098,A_h=1.0829653211408585,K_h=-3.00243127985133,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.331, MAE_g(kcal/mol): 0.24600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.772, MAE_h(kcal/mol): 0.583)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.331, MAE_g(kcal/mol): 0.24600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.772, MAE_h(kcal/mol): 0.583)"""), +) + +entry( + index = 1124, + label = "CC(=O)COO + [CH]=O <=> C=O + CC(=O)CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5096941262682846,B_g=-0.17712587440164188,E_g=-0.3990555125885271,L_g=0.28204673026849203,A_g=0.39102866027425337,K_g=0.0008283418369981184,S_h=-0.403615057921384,B_h=-0.4040548854454538,E_h=-0.2929324614892195,L_h=0.31913885146504495,A_h=0.9061473260060655,K_h=-0.9416194158222946,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.087, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.142, MAE_h(kcal/mol): 0.11800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.087, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.142, MAE_h(kcal/mol): 0.11800000000000001)"""), +) + +entry( + index = 1125, + label = "CC(=O)OO + [CH]=O <=> C=O + CC(=O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.319094868712638,B_g=-0.2882996115690177,E_g=-0.1456342236782444,L_g=0.021778792900189466,A_g=0.9415900939873566,K_g=0.722768570303898,S_h=0.6160150997534237,B_h=-0.5791355618601711,E_h=-0.033984006693126345,L_h=-0.003394002394071936,A_h=1.1326145181496041,K_h=0.06527040457195792,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19899999999999998, MAE_g(kcal/mol): 0.145, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.147)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19899999999999998, MAE_g(kcal/mol): 0.145, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.147)"""), +) + +entry( + index = 1126, + label = "CO + [CH]=O <=> C=O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.031198432374017624,B_g=-2.0177380885051335,E_g=-0.0944309694177855,L_g=0.2968395959947062,A_g=0.4205190957631333,K_g=0.060139083457810286,S_h=0.5781606108484831,B_h=-4.3474165179980355,E_h=0.101996002831786,L_h=0.4528610796997323,A_h=0.8071201589617506,K_h=-1.504891864981015,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.253, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.442)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.253, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.442)"""), +) + +entry( + index = 1127, + label = "C + [CH]=O <=> C=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.14575884147673085,B_g=-0.2065869880555838,E_g=-0.05904684510637029,L_g=0.04505299938221624,A_g=0.26919643610691946,K_g=1.041892760851474,S_h=0.29005892166529684,B_h=-0.3390117250942653,E_h=0.1432298332133295,L_h=0.13219016235917758,A_h=0.16753030391818582,K_h=0.04092595111469464,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07400000000000001, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27399999999999997, MAE_h(kcal/mol): 0.179)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07400000000000001, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27399999999999997, MAE_h(kcal/mol): 0.179)"""), +) + +entry( + index = 1128, + label = "O + [CH]=O <=> C=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11052132634000558,B_g=-2.264972470243501,E_g=0.11711140874231803,L_g=0.21716484000946243,A_g=0.7847402684453325,K_g=0.29542481745894833,S_h=0.6734712353144081,B_h=-4.803070502475611,E_h=0.4705421461673382,L_h=0.27048659684419085,A_h=0.92398966256583,K_h=-1.0473246307737358,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6920000000000001, MAE_h(kcal/mol): 0.491)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6920000000000001, MAE_h(kcal/mol): 0.491)"""), +) + +entry( + index = 1129, + label = "O=COO + [CH]=O <=> C=O + [O]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2999843627918053,B_g=-0.4520693901564067,E_g=-0.06409753117443846,L_g=0.041673657905613296,A_g=0.8843172198947346,K_g=0.819464651470643,S_h=0.5370953810178329,B_h=-0.801812906837975,E_h=0.05642987133815499,L_h=0.05539627665659097,A_h=1.0940782965823554,K_h=0.05994849153071337,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.146)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.146)"""), +) + +entry( + index = 1130, + label = "OO + [CH]=O <=> C=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10584449366739675,B_g=-2.24736470836324,E_g=-0.074880635972883,L_g=0.2868701721157908,A_g=0.5389793089125987,K_g=-0.0024850255109943546,S_h=0.5728460282659731,B_h=-4.904040241084568,E_h=-0.07040905614484005,L_h=0.4393217224171171,A_h=1.407499390234493,K_h=-1.7283828908783478,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.263, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.648, MAE_h(kcal/mol): 0.5)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.263, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.648, MAE_h(kcal/mol): 0.5)"""), +) + +entry( + index = 1131, + label = "[O]O + [CH]=O <=> C=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3626011413018754,B_g=-4.507308483914876,E_g=0.3784129407921846,L_g=0.4612617854094654,A_g=0.6643081618962874,K_g=-1.0161775116108598,S_h=0.1315157601556039,B_h=-7.622643489194922,E_h=0.4815085124341451,L_h=0.6107518303820552,A_h=1.8526781491804727,K_h=-3.005847273621605,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5589999999999999, MAE_g(kcal/mol): 0.433, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.139, MAE_h(kcal/mol): 0.899)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5589999999999999, MAE_g(kcal/mol): 0.433, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.139, MAE_h(kcal/mol): 0.899)"""), +) + +entry( + index = 1132, + label = "C=CC + [C]=O <=> C=[C]C + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03369811880248097,B_g=-0.007447746074248567,E_g=-0.16262622702480756,L_g=0.09170403876855274,A_g=0.16105750885562528,K_g=0.4605727222884227,S_h=0.04000231331414807,B_h=0.1460300684499072,E_h=0.01774704059621632,L_h=0.13503438034816226,A_h=0.10469361164608076,K_h=-0.6048288197245818,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21600000000000003, MAE_h(kcal/mol): 0.132)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21600000000000003, MAE_h(kcal/mol): 0.132)"""), +) + +entry( + index = 1133, + label = "C=CC=C + [O]O <=> C=[C]C=C + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0631812238326264,B_g=-1.549189827113578,E_g=0.05688435977969379,L_g=0.15205570552966347,A_g=0.6799513608357033,K_g=-0.24867115165032894,S_h=0.13068741831860578,B_h=-2.0190868929122803,E_h=0.1571503743501386,L_h=0.14314186770851553,A_h=0.8322196496686669,K_h=-1.256645879937287,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.384, MAE_h(kcal/mol): 0.313)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.384, MAE_h(kcal/mol): 0.313)"""), +) + +entry( + index = 1134, + label = "C=CC=C + [C]=O <=> C=[C]C=C + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2644902815993726,B_g=-0.09610964446798521,E_g=-0.20418259759066892,L_g=0.1584332046286755,A_g=0.18614233864507276,K_g=0.2009718566649594,S_h=-0.19412520820693954,B_h=0.031198432374017624,E_h=-0.05640787996195151,L_h=0.18781368323653794,A_h=0.2361140758381362,K_h=-0.8376661805083981,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.05, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.174, MAE_h(kcal/mol): 0.10800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.05, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.174, MAE_h(kcal/mol): 0.10800000000000001)"""), +) + +entry( + index = 1135, + label = "C=CC=C + [O][O] <=> C=[C]C=C + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.1973058164815367,B_g=0.45552936667908905,E_g=0.1591149372909837,L_g=-0.2921774242395664,A_g=0.3594343831285729,K_g=2.232799086857795,S_h=1.411487159786059,B_h=0.5823756246208187,E_h=0.403644379756322,L_h=-0.11261050707933712,A_h=-0.44646158922451673,K_h=1.212186647712565,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27699999999999997, MAE_g(kcal/mol): 0.21, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.488, MAE_h(kcal/mol): 0.33)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27699999999999997, MAE_g(kcal/mol): 0.21, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.488, MAE_h(kcal/mol): 0.33)"""), +) + +entry( + index = 1136, + label = "C=CCO + [O]O <=> C=[C]CO + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05680372473361433,B_g=-4.016431645218044,E_g=0.19048930067462921,L_g=0.39798526561329056,A_g=0.46258859844040934,K_g=-1.2900581108491223,S_h=0.29893610719277225,B_h=-6.5709865573091,E_h=0.4120817377597276,L_h=0.5272579053961385,A_h=0.7333830745514491,K_h=-3.103225087450659,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.529, MAE_g(kcal/mol): 0.409, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.996, MAE_h(kcal/mol): 0.757)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.529, MAE_g(kcal/mol): 0.409, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.996, MAE_h(kcal/mol): 0.757)"""), +) + +entry( + index = 1137, + label = "CC(=O)OO + [O][O] <=> CC(=O)O[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1308633493282337,B_g=0.02121434757763322,E_g=-0.24727103403204007,L_g=0.07044570843851254,A_g=0.278828658884048,K_g=0.6006651191633877,S_h=0.2109925937550163,B_h=0.06738157668749295,E_h=-0.057522109689594994,L_h=0.13909545448707342,A_h=0.3198059232098841,K_h=-0.4556539844775755,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.254, MAE_h(kcal/mol): 0.158)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.254, MAE_h(kcal/mol): 0.158)"""), +) + +entry( + index = 1138, + label = "COO + CC(C)(C)[O] <=> CC(C)(C)O + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8779983644655984,B_g=-2.6597689863072858,E_g=-0.26472485627887654,L_g=0.5605748403444256,A_g=0.2963851075531674,K_g=-1.8109018648525765,S_h=-0.5390965962523505,B_h=-5.030182774987786,E_h=-0.13057013097885384,L_h=0.7530653562535724,A_h=1.482812523272711,K_h=-3.987065827527651,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27899999999999997, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7240000000000001, MAE_h(kcal/mol): 0.545)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27899999999999997, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7240000000000001, MAE_h(kcal/mol): 0.545)"""), +) + +entry( + index = 1139, + label = "COO + [CH2]C(C)(C)O <=> CC(C)(C)O + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5649731155851236,B_g=-4.179563673895532,E_g=0.1314791078619314,L_g=0.5021144319368152,A_g=0.5212102769401789,K_g=-1.40491906875995,S_h=0.28698745945554277,B_h=-8.900657656343268,E_h=-0.0014221089944923446,L_h=0.8746923275763404,A_h=2.1784144135065646,K_h=-4.112944464916427,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.475, MAE_g(kcal/mol): 0.37, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.176, MAE_h(kcal/mol): 0.9129999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.475, MAE_g(kcal/mol): 0.37, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.176, MAE_h(kcal/mol): 0.9129999999999999)"""), +) + +entry( + index = 1140, + label = "CC + CC(C)(C)[O] <=> CC(C)(C)O + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04170297974055128,B_g=-0.1080802835814182,E_g=-0.02663155658242623,L_g=0.006941944421568302,A_g=0.4570687630133334,K_g=0.5117686460901472,S_h=0.2028484541009905,B_h=-0.15292069966033403,E_h=0.2575043544253974,L_h=0.019235123719319135,A_h=0.7216323492000509,K_h=-0.3479402238328822,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.127)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.127)"""), +) + +entry( + index = 1141, + label = "CC + [CH2]C(C)(C)O <=> CC(C)(C)O + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05069012214904414,B_g=0.23064555362220174,E_g=-0.21423998697439825,L_g=0.09179933473210121,A_g=-0.45594720282695533,K_g=0.2040286579572445,S_h=0.016676793620979815,B_h=0.563103848607827,E_h=0.13878757522022456,L_h=0.07522516753340434,A_h=-0.8744211006031641,K_h=-0.7053733917269375,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27899999999999997, MAE_h(kcal/mol): 0.19899999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27899999999999997, MAE_h(kcal/mol): 0.19899999999999998)"""), +) + +entry( + index = 1142, + label = "CO + CC(C)(C)[O] <=> CC(C)(C)O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6614712743660373,B_g=-2.245510102303412,E_g=-0.38984112595926484,L_g=0.512296439119031,A_g=-0.8025752745463628,K_g=-1.4008799859972425,S_h=-0.15657126811011335,B_h=-4.3828739468967965,E_h=-0.09654214153332052,L_h=0.6051660208263686,A_h=-0.8748535976684992,K_h=-3.3677960040961104,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.285, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7040000000000001, MAE_h(kcal/mol): 0.573)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.285, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7040000000000001, MAE_h(kcal/mol): 0.573)"""), +) + +entry( + index = 1143, + label = "CO + [CH2]C(C)(C)O <=> CC(C)(C)O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.428663235417159,B_g=-3.6188862071288237,E_g=-0.036403058075510225,L_g=0.4929293671424908,A_g=-0.20397734474610302,K_g=-1.2412812384297822,S_h=0.42837734752651363,B_h=-7.927253371448196,E_h=0.03460709568555855,L_h=0.7901941297437979,A_h=0.7614294096696332,K_h=-3.718690402798995,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.396, MAE_g(kcal/mol): 0.295, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.028, MAE_h(kcal/mol): 0.7809999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.396, MAE_g(kcal/mol): 0.295, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.028, MAE_h(kcal/mol): 0.7809999999999999)"""), +) + +entry( + index = 1144, + label = "CO + CC(C)(C)[O] <=> CC(C)(C)O + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12814374913773544,B_g=1.588063249782614,E_g=-0.2610303050766902,L_g=0.014814857102417672,A_g=-0.26473951719634553,K_g=0.5734324649647328,S_h=-0.061949706765230955,B_h=2.478112888407724,E_h=0.26990749060416563,L_h=-0.012139239664326404,A_h=-0.6605842888591631,K_h=-0.29146636974232015,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.509)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.509)"""), +) + +entry( + index = 1145, + label = "CO + [CH2]C(C)(C)O <=> CC(C)(C)O + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3445828737324827,B_g=-1.5524225594154912,E_g=-0.19818628234585067,L_g=0.3381540614223292,A_g=-0.9121656326270873,K_g=-0.6456521444169934,S_h=0.20366213502051966,B_h=-3.426403021678411,E_h=-0.051151941049317425,L_h=0.4713998098392743,A_h=-1.1404947612891878,K_h=-2.529338134044387,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.213, MAE_g(kcal/mol): 0.16699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.56, MAE_h(kcal/mol): 0.462)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.213, MAE_g(kcal/mol): 0.16699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.56, MAE_h(kcal/mol): 0.462)"""), +) + +entry( + index = 1146, + label = "C + CC(C)(C)[O] <=> CC(C)(C)O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08335464626996109,B_g=-0.06716166292545805,E_g=-0.090054685553291,L_g=0.051884986922767086,A_g=0.7186122002014383,K_g=0.6382850333888243,S_h=0.09849937401543113,B_h=-0.16093289105713884,E_h=-0.010812426633382517,L_h=0.12251395682964204,A_h=1.298326868301635,K_h=-0.40487589682371744,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22399999999999998, MAE_h(kcal/mol): 0.146)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22399999999999998, MAE_h(kcal/mol): 0.146)"""), +) + +entry( + index = 1147, + label = "C + [CH2]C(C)(C)O <=> CC(C)(C)O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.032847785589279366,B_g=-1.1885899010462202,E_g=-0.055081066931007616,L_g=0.14569286734812037,A_g=0.5883866007831059,K_g=0.33174724048837917,S_h=0.45228197345970705,B_h=-2.7654595403412574,E_h=0.019931517299096313,L_h=0.35082109411553936,A_h=1.1929808458281836,K_h=-1.2749133831036525,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.191, MAE_g(kcal/mol): 0.14400000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42, MAE_h(kcal/mol): 0.341)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.191, MAE_g(kcal/mol): 0.14400000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42, MAE_h(kcal/mol): 0.341)"""), +) + +entry( + index = 1148, + label = "C=O + CC(C)(C)[O] <=> CC(C)(C)O + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7610848781091117,B_g=0.28512552293698057,E_g=-0.4683649999231927,L_g=0.32469533918579335,A_g=0.6505782126865752,K_g=-0.5953871888745501,S_h=-1.001289349921097,B_h=0.9628410938586623,E_h=-0.14281932752419768,L_h=0.3328248179223502,A_h=1.346422008058667,K_h=-1.5637481181602886,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18600000000000003, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.271)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18600000000000003, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.271)"""), +) + +entry( + index = 1149, + label = "C=O + [CH2]C(C)(C)O <=> CC(C)(C)O + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6218648058235519,B_g=-1.4702994302129258,E_g=-0.17080701897250578,L_g=0.35530733486105126,A_g=0.8132044397113828,K_g=-0.4474365402362048,S_h=-0.34775696236451975,B_h=-3.286713800033844,E_h=-0.19346546692083486,L_h=0.5515803674771983,A_h=2.288928409387836,K_h=-2.211819313959666,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.155, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.442, MAE_h(kcal/mol): 0.327)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.155, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.442, MAE_h(kcal/mol): 0.327)"""), +) + +entry( + index = 1150, + label = "[H][H] + CC(C)(C)[O] <=> CC(C)(C)O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.39106531256792587,B_g=-0.06745488127483792,E_g=-0.17821811275308186,L_g=0.19176480049443165,A_g=0.11922258085785306,K_g=0.6936959709628844,S_h=-0.33376311664036573,B_h=0.02899196429493414,E_h=0.022922344462770937,L_h=0.2008985520776144,A_h=0.2269656633374844,K_h=-0.40601944838629894,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.114)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.114)"""), +) + +entry( + index = 1151, + label = "[H][H] + [CH2]C(C)(C)O <=> CC(C)(C)O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10966366266806947,B_g=-0.713752106060467,E_g=-0.17205319695737023,L_g=0.1412872616486879,A_g=0.20861019466630487,K_g=0.9427629673848761,S_h=0.5626566906250228,B_h=-1.2812615603677264,E_h=-0.009236378005465744,L_h=0.1731527657675447,A_h=0.23534437767101404,K_h=-0.2947577457141092,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11699999999999999, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.257, MAE_h(kcal/mol): 0.207)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11699999999999999, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.257, MAE_h(kcal/mol): 0.207)"""), +) + +entry( + index = 1152, + label = "O + CC(C)(C)[O] <=> CC(C)(C)O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9139542645583044,B_g=-2.0086189978394193,E_g=-0.5092103159918079,L_g=0.5267521037434583,A_g=-1.6486348303057594,K_g=-1.1151313740678295,S_h=-0.5446897362667715,B_h=-4.190324787317773,E_h=-0.19037201333487727,L_h=0.5278003593424914,A_h=-2.097185600269608,K_h=-2.9318023099444552,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35, MAE_g(kcal/mol): 0.298, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.731, MAE_h(kcal/mol): 0.613)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35, MAE_g(kcal/mol): 0.298, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.731, MAE_h(kcal/mol): 0.613)"""), +) + +entry( + index = 1153, + label = "O + [CH2]C(C)(C)O <=> CC(C)(C)O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2642996896722757,B_g=-2.543925746926035,E_g=0.3204803254134578,L_g=0.2578049032335117,A_g=-1.2181316497462418,K_g=0.09548655547555299,S_h=0.6902799771926089,B_h=-6.671127954081058,E_h=0.4423052191220572,L_h=0.42353191430301135,A_h=-1.1799326292807797,K_h=-2.0515608251061006,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.389, MAE_g(kcal/mol): 0.307, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.941, MAE_h(kcal/mol): 0.7340000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.389, MAE_g(kcal/mol): 0.307, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.941, MAE_h(kcal/mol): 0.7340000000000001)"""), +) + +entry( + index = 1154, + label = "OO + CC(C)(C)[O] <=> CC(C)(C)O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.11891389077483,B_g=-0.8502379172380599,E_g=-0.48492450620442057,L_g=0.48244681115216065,A_g=-0.14984923745057996,K_g=-1.0542812361127731,S_h=-0.6731486951300902,B_h=-3.077509838210044,E_h=-0.4514756229989124,L_h=0.6278537906096358,A_h=0.961404323946701,K_h=-3.0477261843717844,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.175, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.433, MAE_h(kcal/mol): 0.322)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.175, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.433, MAE_h(kcal/mol): 0.322)"""), +) + +entry( + index = 1155, + label = "OO + [CH2]C(C)(C)O <=> CC(C)(C)O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0288152224691318,B_g=-2.5352538142431253,E_g=0.06891364256300274,L_g=0.45275845327744935,A_g=0.3729297576587811,K_g=-0.6787418351445113,S_h=-0.1362512364980887,B_h=-7.138063514551023,E_h=-0.1796402217475742,L_h=0.8028098492258665,A_h=2.242042795321995,K_h=-3.289345434719528,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33799999999999997, MAE_g(kcal/mol): 0.275, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.966, MAE_h(kcal/mol): 0.74)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33799999999999997, MAE_g(kcal/mol): 0.275, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.966, MAE_h(kcal/mol): 0.74)"""), +) + +entry( + index = 1156, + label = "[O]O + CC(C)(C)[O] <=> CC(C)(C)O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.2711235359379178,B_g=-5.002224405374415,E_g=0.04758933810435208,L_g=0.7634086335279472,A_g=0.7253049090260337,K_g=-2.6939142630925708,S_h=-0.8965444250638748,B_h=-8.118981519648955,E_h=0.062140298692327865,L_h=0.9045419555432107,A_h=2.2786364453246026,K_h=-4.996308725175676,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.573, MAE_g(kcal/mol): 0.451, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.194, MAE_h(kcal/mol): 0.9670000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.573, MAE_g(kcal/mol): 0.451, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.194, MAE_h(kcal/mol): 0.9670000000000001)"""), +) + +entry( + index = 1157, + label = "[O]O + [CH2]C(C)(C)O <=> CC(C)(C)O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2960112541577081,B_g=-5.537604459048375,E_g=0.044188005251545634,L_g=0.6031574751331166,A_g=0.5897427356489878,K_g=-2.077430013980139,S_h=0.721485740025361,B_h=-9.35906056284628,E_h=0.09799357236275084,L_h=0.7249603774655126,A_h=1.6290405141084499,K_h=-4.357693821143799,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6559999999999999, MAE_g(kcal/mol): 0.5329999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.368, MAE_h(kcal/mol): 1.113)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6559999999999999, MAE_g(kcal/mol): 0.5329999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.368, MAE_h(kcal/mol): 1.113)"""), +) + +entry( + index = 1158, + label = "[OH] + CC(C)(C)[O] <=> CC(C)(C)O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.791865474335263,B_g=-2.881354092933649,E_g=0.0657322234722312,L_g=0.5117906374663507,A_g=-0.21239271137330512,K_g=3.0066462936236658,S_h=-0.40988260013937866,B_h=-5.4104869741334705,E_h=0.261514115353167,L_h=0.6686844457607819,A_h=0.6116608072651326,K_h=0.7568185511256347,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.26, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.789, MAE_h(kcal/mol): 0.603)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.26, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.789, MAE_h(kcal/mol): 0.603)"""), +) + +entry( + index = 1159, + label = "[OH] + [CH2]C(C)(C)O <=> CC(C)(C)O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.36120102368358653,B_g=-4.4315262015176495,E_g=0.1686665250220328,L_g=0.4972543377958438,A_g=0.5679859341250018,K_g=-0.985521533183195,S_h=0.6145856603001968,B_h=-9.343974478770686,E_h=0.006494786438764007,L_h=0.8285397593839497,A_h=1.990336833755585,K_h=-3.5620311691840674,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.504, MAE_g(kcal/mol): 0.391, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2429999999999999, MAE_h(kcal/mol): 0.9670000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.504, MAE_g(kcal/mol): 0.391, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2429999999999999, MAE_h(kcal/mol): 0.9670000000000001)"""), +) + +entry( + index = 1160, + label = "CC(C)(C)OO + [CH2]C(=C)C <=> CC(C)(C)O[O] + C=C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5679492818313293,B_g=-2.512294817486682,E_g=0.4160695073112937,L_g=0.25249765110973615,A_g=0.26243042269497907,K_g=-0.9392883299447247,S_h=-0.08526056554093021,B_h=-5.174600142516103,E_h=0.45548538392668214,L_h=0.4798591592188834,A_h=1.1143176931483005,K_h=-2.9940598959765348,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.48, MAE_g(kcal/mol): 0.359, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.835, MAE_h(kcal/mol): 0.636)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.48, MAE_g(kcal/mol): 0.359, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.835, MAE_h(kcal/mol): 0.636)"""), +) + +entry( + index = 1161, + label = "CC(C)(C)OO + C=C[C]=O <=> CC(C)(C)O[O] + C=CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21642446367727827,B_g=-2.833706111159421,E_g=-0.09890987970456291,L_g=0.36595116094354035,A_g=0.5713652756016047,K_g=-0.9742692790257426,S_h=0.2674004737169678,B_h=-5.5174310366110415,E_h=0.04748671168206911,L_h=0.5526506144524349,A_h=1.400520793519252,K_h=-2.842297408796252,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6990000000000001, MAE_h(kcal/mol): 0.528)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6990000000000001, MAE_h(kcal/mol): 0.528)"""), +) + +entry( + index = 1162, + label = "CC(C)(C)OO + [CH2]C=C <=> CC(C)(C)O[O] + C=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.28029475063094733,B_g=-2.71031249928164,E_g=0.22187099451700926,L_g=0.2740491997891562,A_g=0.47480114269208074,K_g=-0.8003981283022171,S_h=0.21833771340698188,B_h=-5.411014767162354,E_h=0.2533040015705308,L_h=0.505655043505577,A_h=1.3155974290801087,K_h=-2.7829206930468287,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7509999999999999, MAE_h(kcal/mol): 0.581)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7509999999999999, MAE_h(kcal/mol): 0.581)"""), +) + +entry( + index = 1163, + label = "CC(C)(C)OO + [CH]=O <=> CC(C)(C)O[O] + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1933481795810829,B_g=-2.7249367644569604,E_g=-0.14504778697948467,L_g=0.38605127879353013,A_g=0.6397877774293961,K_g=-0.5450196069098239,S_h=0.32651329295194853,B_h=-5.36599842007381,E_h=-0.055498903078873923,L_h=0.583871038202656,A_h=1.4520685793402326,K_h=-2.3182062615734154,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.317, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.716, MAE_h(kcal/mol): 0.535)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.317, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.716, MAE_h(kcal/mol): 0.535)"""), +) + +entry( + index = 1164, + label = "CC(C)(C)OO + [CH2]C=CC <=> CC(C)(C)O[O] + CC=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.43294422331810506,B_g=-2.6561843919861166,E_g=0.31394888668102133,L_g=0.2565074120375058,A_g=0.5456060436085836,K_g=-1.1001772382494563,S_h=0.07960878185663332,B_h=-5.388319666920352,E_h=0.2945598233282778,L_h=0.48166978252630405,A_h=1.4776812021585632,K_h=-3.178743473333443,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.32799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8009999999999999, MAE_h(kcal/mol): 0.624)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.32799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8009999999999999, MAE_h(kcal/mol): 0.624)"""), +) + +entry( + index = 1165, + label = "CC(C)(C)OO + C[C]=O <=> CC(C)(C)O[O] + CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34994876952613424,B_g=-2.8401422539283097,E_g=-0.24861250798045295,L_g=0.4289857756014768,A_g=0.7559388960774951,K_g=-1.094400836766673,S_h=0.1939785990322496,B_h=-5.521059613684617,E_h=-0.16248694830885213,L_h=0.5958783296097615,A_h=1.6369647400004406,K_h=-2.859179455261797,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.721, MAE_h(kcal/mol): 0.546)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.721, MAE_h(kcal/mol): 0.546)"""), +) + +entry( + index = 1166, + label = "CC(C)(C)OO + CC[C]=O <=> CC(C)(C)O[O] + CCC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3337411252641622,B_g=-2.8548324932322404,E_g=-0.24581227274387524,L_g=0.4174036508009722,A_g=0.8050969523510295,K_g=-1.1699338835669264,S_h=0.22772803104587205,B_h=-5.551957497250521,E_h=-0.15768549783775684,L_h=0.5798466163574173,A_h=1.7151074301101747,K_h=-2.862815362794107,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.309, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.721, MAE_h(kcal/mol): 0.5479999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.309, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.721, MAE_h(kcal/mol): 0.5479999999999999)"""), +) + +entry( + index = 1167, + label = "CC(C)(C)OO + C[CH]CC <=> CC(C)(C)O[O] + CCCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4056382645321051,B_g=-2.378367336407429,E_g=0.6106638648772411,L_g=0.1484344589148221,A_g=-0.1690183870412886,K_g=-0.7265217651759602,S_h=0.0917920042733667,B_h=-5.027653766724384,E_h=0.7485278022969191,L_h=0.3283312467181037,A_h=0.6273919717093625,K_h=-2.6646510718244603,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.503, MAE_g(kcal/mol): 0.395, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.846, MAE_h(kcal/mol): 0.662)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.503, MAE_g(kcal/mol): 0.395, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.846, MAE_h(kcal/mol): 0.662)"""), +) + +entry( + index = 1168, + label = "CC(C)(C)OO + [CH2]CCC <=> CC(C)(C)O[O] + CCCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.418862412089137,B_g=-2.457411672941506,E_g=0.7912717071777688,L_g=0.11471434873613766,A_g=-0.21513430294000688,K_g=-0.3554539440357412,S_h=0.11161356469144555,B_h=-5.172811510584887,E_h=0.8600973842359577,L_h=0.32552368102279144,A_h=0.5754336801992503,K_h=-2.190509670418484,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.518, MAE_g(kcal/mol): 0.41, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.862, MAE_h(kcal/mol): 0.684)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.518, MAE_g(kcal/mol): 0.41, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.862, MAE_h(kcal/mol): 0.684)"""), +) + +entry( + index = 1169, + label = "CC(C)(C)OO + C[CH]C <=> CC(C)(C)O[O] + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17280823420702338,B_g=-2.723749230141972,E_g=0.12095989957792876,L_g=0.26637420949413826,A_g=0.5429084347942887,K_g=-0.829756615533876,S_h=0.37977640611680097,B_h=-5.459791639581694,E_h=0.1933408491223484,L_h=0.45049334152848997,A_h=1.3779136587820644,K_h=-2.690542252074702,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33899999999999997, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.728, MAE_h(kcal/mol): 0.561)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33899999999999997, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.728, MAE_h(kcal/mol): 0.561)"""), +) + +entry( + index = 1170, + label = "CC(C)(C)OO + [CH2]CC <=> CC(C)(C)O[O] + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34439228180538584,B_g=-2.725559853449393,E_g=0.05180435187668764,L_g=0.3388064722496994,A_g=0.4290590801888218,K_g=-1.0660319614641713,S_h=0.16655535290649776,B_h=-5.368776663934185,E_h=0.14686574074563982,L_h=0.5124723701286589,A_h=1.2876683813016765,K_h=-2.9371388839031685,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.305, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.703, MAE_h(kcal/mol): 0.536)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.305, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.703, MAE_h(kcal/mol): 0.536)"""), +) + +entry( + index = 1171, + label = "CC(C)(C)OO + C[CH2] <=> CC(C)(C)O[O] + CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25631682011040885,B_g=-2.7574253575682492,E_g=0.04872555920819905,L_g=0.32061227367067874,A_g=0.5425052595638915,K_g=-0.6947295656444483,S_h=0.26538459756498123,B_h=-5.456009122874694,E_h=0.10465695935240828,L_h=0.5137625308659303,A_h=1.421991707152593,K_h=-2.607847347090846,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.72, MAE_h(kcal/mol): 0.5539999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.72, MAE_h(kcal/mol): 0.5539999999999999)"""), +) + +entry( + index = 1172, + label = "CC(C)(C)OO + [CH2]O <=> CC(C)(C)O[O] + CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34799153704402364,B_g=-5.313197125809231,E_g=-0.05062414802043367,L_g=0.6280003997843256,A_g=0.6059723712871633,K_g=-2.1256131192419856,S_h=0.6747687265104141,B_h=-9.638981460081768,E_h=0.0854878097616996,L_h=0.7966962466412963,A_h=1.99513828422668,K_h=-4.61988233870054,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.597, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3719999999999999, MAE_h(kcal/mol): 1.109)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.597, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3719999999999999, MAE_h(kcal/mol): 1.109)"""), +) + +entry( + index = 1173, + label = "CC(C)(C)OO + [CH3] <=> CC(C)(C)O[O] + C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3724752692172424,B_g=-2.7450662041418883,E_g=0.02050329308038705,L_g=0.3731863237144885,A_g=0.3456824425426572,K_g=-0.5426372078211125,S_h=0.123708821603365,B_h=-5.401624449523464,E_h=0.09731917015917715,L_h=0.5681985174283022,A_h=1.1754757103702058,K_h=-2.528275217527885,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6990000000000001, MAE_h(kcal/mol): 0.528)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6990000000000001, MAE_h(kcal/mol): 0.528)"""), +) + +entry( + index = 1174, + label = "CC(C)(C)OO + [O]O <=> CC(C)(C)O[O] + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6118147468985571,B_g=-3.669510355149257,E_g=-0.115000236626783,L_g=0.5419408142413352,A_g=0.6286748019878994,K_g=-1.625367954282467,S_h=-0.11403994653256395,B_h=-6.519138222680005,E_h=-0.02163218372549953,L_h=0.7059524979669627,A_h=1.6454900635086602,K_h=-3.7372291329385363,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.32299999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.89, MAE_h(kcal/mol): 0.687)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.32299999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.89, MAE_h(kcal/mol): 0.687)"""), +) + +entry( + index = 1175, + label = "CC(C)(C)OO + [O][O] <=> CC(C)(C)O[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.20103783079356985,B_g=-2.4888446799950277,E_g=-0.22645253122606962,L_g=0.4181660185093598,A_g=0.21315507908169282,K_g=-0.5110502611341665,S_h=0.12972712822438673,B_h=-4.707789199844624,E_h=0.021192356201429736,L_h=0.6931755083927351,A_h=0.7455516360507135,K_h=-2.63683931138578,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.5760000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.5760000000000001)"""), +) + +entry( + index = 1176, + label = "CC(C)(CO)OO + [O]O <=> CC(C)(CO)O[O] + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1877029155393461,B_g=-2.789342174898248,E_g=0.3068896549197011,L_g=0.49207903392928926,A_g=0.33666597829922634,K_g=-1.0685169869751656,S_h=-1.2898528580045565,B_h=-5.374904927436224,E_h=0.3570519840398615,L_h=0.7602272144371757,A_h=1.4542090732907056,K_h=-3.2073395928567137,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.363, MAE_g(kcal/mol): 0.258, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.81, MAE_h(kcal/mol): 0.561)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.363, MAE_g(kcal/mol): 0.258, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.81, MAE_h(kcal/mol): 0.561)"""), +) + +entry( + index = 1177, + label = "CC(C)(CO)OO + [O][O] <=> CC(C)(CO)O[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9442437200492445,B_g=-1.4032843764621574,E_g=-0.2760577454824083,L_g=0.4411323457245377,A_g=0.6497791926845151,K_g=-0.5421387366271666,S_h=-0.9788288243585993,B_h=-3.4679007485743965,E_h=-0.3478302669518647,L_h=0.8272935813990854,A_h=1.729343180972567,K_h=-2.538875060857967,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23199999999999998, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.637, MAE_h(kcal/mol): 0.45799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23199999999999998, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.637, MAE_h(kcal/mol): 0.45799999999999996)"""), +) + +entry( + index = 1178, + label = "CC(C)(O)COO + [O]O <=> CC(C)(O)CO[O] + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.24309267255337697,B_g=-6.785820311440991,E_g=0.42546715540891844,L_g=0.558954808964102,A_g=0.07392767633739843,K_g=-1.6295316548436611,S_h=1.0871143607845835,B_h=-11.837796540246435,E_h=0.6772244301864704,L_h=0.837886094270433,A_h=0.911454578129841,K_h=-4.5638116598403755,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.773, MAE_g(kcal/mol): 0.604, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.67, MAE_h(kcal/mol): 1.294)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.773, MAE_g(kcal/mol): 0.604, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.67, MAE_h(kcal/mol): 1.294)"""), +) + +entry( + index = 1179, + label = "CC(C)(O)COO + [O][O] <=> CC(C)(O)CO[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23663453840828544,B_g=-4.475736198145399,E_g=-0.06449337594610127,L_g=0.5472847186587833,A_g=0.44781772409039866,K_g=-0.966689584694273,S_h=0.48310655243826534,B_h=-9.1235109323307,E_h=-0.05343171371574588,L_h=1.030765124492508,A_h=1.5838409055515434,K_h=-3.843916629360401,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.495, MAE_g(kcal/mol): 0.36700000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.208, MAE_h(kcal/mol): 0.9009999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.495, MAE_g(kcal/mol): 0.36700000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.208, MAE_h(kcal/mol): 0.9009999999999999)"""), +) + +entry( + index = 1180, + label = "COO + [CH2]C(C)=O <=> CC(C)=O + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7536884452460046,B_g=-2.7875095602146236,E_g=-0.4486827182210693,L_g=0.5565870707928595,A_g=-0.17008863401652513,K_g=-1.8124339307280863,S_h=-0.36717534755220127,B_h=-5.227870586139691,E_h=-0.31937342614454883,L_h=0.763833800134548,A_h=0.5658087878808563,K_h=-4.0991778634130425,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.768, MAE_h(kcal/mol): 0.596)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.768, MAE_h(kcal/mol): 0.596)"""), +) + +entry( + index = 1181, + label = "CO + [CH2]C(C)=O <=> CC(C)=O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.44949639914059836,B_g=-2.1464975961765664,E_g=-0.49230627815005856,L_g=0.48274002950154055,A_g=-0.8067389751075568,K_g=-1.3561788486342818,S_h=0.038690161200673166,B_h=-4.2557051487707485,E_h=-0.18352536487685742,L_h=0.6373833869644814,A_h=-1.241251916594844,K_h=-3.3689688774936304,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.295, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.715, MAE_h(kcal/mol): 0.5870000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.295, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.715, MAE_h(kcal/mol): 0.5870000000000001)"""), +) + +entry( + index = 1182, + label = "C + [CH2]C(C)=O <=> CC(C)=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.033522187792853056,B_g=-0.09229047546731248,E_g=0.02407322648408691,L_g=0.014961466277107607,A_g=0.4333180767135643,K_g=0.6861969116774943,S_h=0.10489886449064667,B_h=-0.09985550888131299,E_h=0.1981569605109127,L_h=0.12053473297132795,A_h=0.6128849938737936,K_h=-0.49802403596296596,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.314, MAE_h(kcal/mol): 0.20800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.314, MAE_h(kcal/mol): 0.20800000000000002)"""), +) + +entry( + index = 1183, + label = "[H][H] + [CH2]C(C)=O <=> CC(C)=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17749972779710121,B_g=-0.07705045175829399,E_g=-0.1326079985070439,L_g=0.13462387465903047,A_g=0.02665354795862972,K_g=0.9768129482066129,S_h=-0.07699180808841802,B_h=-0.023955939144334963,E_h=0.06088679024872895,L_h=0.15294269103653754,A_h=-0.0336468055913395,K_h=-0.08712983251822684,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.10099999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.10099999999999999)"""), +) + +entry( + index = 1184, + label = "O + [CH2]C(C)=O <=> CC(C)=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4630577477994171,B_g=-3.0705752242472104,E_g=0.013832575631995124,L_g=0.4454866382128287,A_g=-1.2853519563415758,K_g=-0.6209631593992089,S_h=0.3566121565157917,B_h=-7.275047796922562,E_h=0.18356934762926438,L_h=0.6823630817593526,A_h=-1.1654109905277419,K_h=-2.9742676573933937,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.44, MAE_g(kcal/mol): 0.344, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.054, MAE_h(kcal/mol): 0.782)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.44, MAE_g(kcal/mol): 0.344, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.054, MAE_h(kcal/mol): 0.782)"""), +) + +entry( + index = 1185, + label = "OO + [CH2]C(C)=O <=> CC(C)=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4058508478354055,B_g=-3.4429112147484977,E_g=-0.4509991431811702,L_g=0.5456646872784596,A_g=-0.31761411604826967,K_g=-1.8186648206524085,S_h=0.3578729954181251,B_h=-6.231989493132303,E_h=-0.3176654292594111,L_h=0.6454542220311621,A_h=0.43454226332222523,K_h=-4.042909262167045,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.406, MAE_g(kcal/mol): 0.344, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.945, MAE_h(kcal/mol): 0.773)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.406, MAE_g(kcal/mol): 0.344, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.945, MAE_h(kcal/mol): 0.773)"""), +) + +entry( + index = 1186, + label = "[O]O + [CH2]C(C)=O <=> CC(C)=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.748630428719202,B_g=-4.7813796750802355,E_g=0.12796781812810754,L_g=0.6094103564336422,A_g=0.5239152162132081,K_g=-2.100689559544697,S_h=-0.2934382631418998,B_h=-7.866777086888599,E_h=0.18882528654189848,L_h=0.7537544193746153,A_h=1.532241806519422,K_h=-4.31633537296377,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.455, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.1740000000000002, MAE_h(kcal/mol): 0.941)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.455, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.1740000000000002, MAE_h(kcal/mol): 0.941)"""), +) + +entry( + index = 1187, + label = "[OH] + [CH2]C(C)=O <=> CC(C)=O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6205453232513425,B_g=-2.6942074814419503,E_g=-0.1536537455337837,L_g=0.5027228600117783,A_g=-0.3530348926533573,K_g=-1.07850107177155,S_h=-0.21367554165184205,B_h=-5.145813431065735,E_h=0.10146087934416773,L_h=0.6653784088715239,A_h=-0.03182152136644984,K_h=-3.183339670959972,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.327, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.782, MAE_h(kcal/mol): 0.588)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.327, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.782, MAE_h(kcal/mol): 0.588)"""), +) + +entry( + index = 1188, + label = "CC(C)C(O)OO + [O]O <=> CC(C)C(O)O[O] + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.365122008290368,B_g=-4.8208248735305625,E_g=0.042692591669708325,L_g=0.7802540276998204,A_g=0.6442153745050322,K_g=-2.3887106136818037,S_h=-1.4817276153800056,B_h=-8.54794530387423,E_h=-0.06140725281887821,L_h=1.1801158907491422,A_h=2.3389661207095096,K_h=-5.111470231894618,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.539, MAE_g(kcal/mol): 0.391, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.1840000000000002, MAE_h(kcal/mol): 0.8340000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.539, MAE_g(kcal/mol): 0.391, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.1840000000000002, MAE_h(kcal/mol): 0.8340000000000001)"""), +) + +entry( + index = 1189, + label = "CC(C)C(O)OO + [O][O] <=> CC(C)C(O)O[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.06510099320489,B_g=-1.4480808097886662,E_g=-0.37181552793113765,L_g=0.5240984776815705,A_g=0.22037558093517196,K_g=-0.7378766457556953,S_h=-1.1128955841538082,B_h=-3.8600876213287,E_h=-0.4240523768731606,L_h=0.915706244195849,A_h=1.1788403909293397,K_h=-2.791621947564676,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.722, MAE_h(kcal/mol): 0.512)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.722, MAE_h(kcal/mol): 0.512)"""), +) + +entry( + index = 1190, + label = "CC(C)(C)OO + [CH2]C(C)C <=> CC(C)C + CC(C)(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.32587554304204736,B_g=-2.751582981956856,E_g=-0.032686515497120434,L_g=0.34826276401719997,A_g=0.48617801464801946,K_g=-1.1610786894156544,S_h=0.18424374983283812,B_h=-5.393018490969165,E_h=0.07103947559600676,L_h=0.524223095480057,A_h=1.3362106790415134,K_h=-2.9852340236602006,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.209, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.69, MAE_h(kcal/mol): 0.522)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.209, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.69, MAE_h(kcal/mol): 0.522)"""), +) + +entry( + index = 1191, + label = "CC(C)OO + [CH2]C(C)C <=> CC(C)C + CC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.29518291232071003,B_g=-2.9171487229341966,E_g=0.2513614300058892,L_g=0.32667456304410747,A_g=0.5796633548890548,K_g=-1.013303971786937,S_h=0.24448545971293134,B_h=-5.670754911501773,E_h=0.3289616661692705,L_h=0.5024882853322744,A_h=1.4727331425127783,K_h=-2.9180283779823357,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.381, MAE_g(kcal/mol): 0.287, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.615)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.381, MAE_g(kcal/mol): 0.287, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.615)"""), +) + +entry( + index = 1192, + label = "CCOO + [CH2]C(C)C <=> CC(C)C + CCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.36830423819731384,B_g=-2.52303393953272,E_g=0.33560306178272437,L_g=0.2394201127273942,A_g=0.35099702512516723,K_g=-0.692185896463578,S_h=0.1976658197757014,B_h=-5.2671618449565925,E_h=0.3969370100142575,L_h=0.4222784058594124,A_h=1.2531125988272593,K_h=-2.600458244686473,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37799999999999995, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.621)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37799999999999995, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.621)"""), +) + +entry( + index = 1193, + label = "COO + [CH2]C(C)C <=> CC(C)C + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16997134667677316,B_g=-2.661301052182795,E_g=0.4090982410547875,L_g=0.19715268766428667,A_g=0.23800533419163633,K_g=-0.48650788529107186,S_h=0.4695525342381811,B_h=-5.531278273160506,E_h=0.4423565323331987,L_h=0.3643018077282786,A_h=1.1943663025290037,K_h=-2.4078870937312464,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8079999999999999, MAE_h(kcal/mol): 0.652)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8079999999999999, MAE_h(kcal/mol): 0.652)"""), +) + +entry( + index = 1194, + label = "CC + [CH2]C(C)C <=> CC(C)C + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.02749655071309683,B_g=-0.11911262397683561,E_g=-0.2283071372858973,L_g=0.08858126334765719,A_g=0.39439334083338723,K_g=0.1883854590178287,S_h=0.08427828407050766,B_h=-0.008474010297078095,E_h=-0.009258369381669233,L_h=0.14814124056544226,A_h=0.3757886365652348,K_h=-0.8812824099786529,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.128)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.128)"""), +) + +entry( + index = 1195, + label = "CO + [CH2]C(C)C <=> CC(C)C + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11735331388055643,B_g=-2.1968505172238237,E_g=-0.031176440997814133,L_g=0.2736533550174934,A_g=0.17085100172491274,K_g=-0.5470867962729519,S_h=0.43904316498520624,B_h=-4.610917187668251,E_h=0.12406068362262083,L_h=0.428487304407531,A_h=0.7024705300680768,K_h=-2.3808377010009547,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.611, MAE_h(kcal/mol): 0.46799999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.611, MAE_h(kcal/mol): 0.46799999999999997)"""), +) + +entry( + index = 1196, + label = "C + [CH2]C(C)C <=> CC(C)C + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.01771038830254384,B_g=-0.08075966387794929,E_g=-0.1905919270969122,L_g=0.09777365860071595,A_g=0.2738439469445903,K_g=0.3858386954902297,S_h=0.00713986680739971,B_h=0.06494786438764007,E_h=0.03225401843178514,L_h=0.18109165257700455,A_h=0.252790869459116,K_h=-0.7849895040423054,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.294, MAE_h(kcal/mol): 0.177)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.294, MAE_h(kcal/mol): 0.177)"""), +) + +entry( + index = 1197, + label = "[H][H] + [CH2]C(C)C <=> CC(C)C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.047296119754972214,B_g=-0.015826460407778208,E_g=-0.06211097685738988,L_g=0.09174069106222524,A_g=0.12618651665562486,K_g=1.20789099889415,S_h=0.04844700177628817,B_h=0.06589349356439013,E_h=0.15815464719676461,L_h=0.11483163607588959,A_h=0.188817956083164,K_h=0.15259815947601618,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.177, MAE_h(kcal/mol): 0.113)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.177, MAE_h(kcal/mol): 0.113)"""), +) + +entry( + index = 1198, + label = "O + [CH2]C(C)C <=> CC(C)C + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17291819108804082,B_g=-2.056626172091638,E_g=0.03566268174332607,L_g=0.20347154309342272,A_g=-0.6039051819240352,K_g=0.009998745713853393,S_h=0.4544884415387906,B_h=-4.808451059186732,E_h=0.24924292743161963,L_h=0.2428507674151386,A_h=-0.35376060806807247,K_h=-1.6329843009076093,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.257, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7, MAE_h(kcal/mol): 0.578)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.257, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7, MAE_h(kcal/mol): 0.578)"""), +) + +entry( + index = 1199, + label = "O=COO + [CH2]C(C)C <=> CC(C)C + [O]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3181345786184189,B_g=0.23936146905751823,E_g=0.38281854649161706,L_g=-0.19669086876401337,A_g=-0.6398977343104135,K_g=1.198771908228436,S_h=-0.021287652164978188,B_h=-0.5222438716217429,E_h=0.4429283081144894,L_h=-0.15509784590447953,A_h=-0.26193928195976784,K_h=0.1723610762242191,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.615, MAE_g(kcal/mol): 0.39399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.607, MAE_h(kcal/mol): 0.41700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.615, MAE_g(kcal/mol): 0.39399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.607, MAE_h(kcal/mol): 0.41700000000000004)"""), +) + +entry( + index = 1200, + label = "OO + [CH2]C(C)C <=> CC(C)C + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4950112174230879,B_g=-1.850625620734814,E_g=0.07222700991099522,L_g=0.25700588323145157,A_g=-0.014961466277107607,K_g=-0.3541931051334078,S_h=0.11246389790464718,B_h=-4.64718829748654,E_h=0.045888671677948856,L_h=0.40397425039937435,A_h=0.953905264661311,K_h=-2.2582431091252326,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.273, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.662, MAE_h(kcal/mol): 0.532)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.273, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.662, MAE_h(kcal/mol): 0.532)"""), +) + +entry( + index = 1201, + label = "[O]O + [CH2]C(C)C <=> CC(C)C + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5969412461262634,B_g=-5.02275702028974,E_g=0.3083777380428039,L_g=0.5454447735164246,A_g=0.8484053025544356,K_g=-1.713780617079231,S_h=-0.107413211836579,B_h=-8.329395007163946,E_h=0.37380208224818623,L_h=0.7065389346657224,A_h=2.1476191563629445,K_h=-3.887195657728869,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.595, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.192, MAE_h(kcal/mol): 0.9570000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.595, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.192, MAE_h(kcal/mol): 0.9570000000000001)"""), +) + +entry( + index = 1202, + label = "[OH] + [CH2]C(C)C <=> CC(C)C + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06919953045364811,B_g=-3.023139825776283,E_g=0.28575594238814733,L_g=0.25531254726378283,A_g=0.7243886016842217,K_g=-0.1464625655152425,S_h=0.6228617482114435,B_h=-6.117355779442245,E_h=0.29190619726639,L_h=0.4160035331826833,A_h=1.7968786972934845,K_h=-2.057278582919008,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8420000000000001, MAE_h(kcal/mol): 0.662)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8420000000000001, MAE_h(kcal/mol): 0.662)"""), +) + +entry( + index = 1203, + label = "COO + [CH2]C(C)C=O <=> CC(C)C=O + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9951244341253855,B_g=-1.840326326212846,E_g=2.3998529109582383,L_g=-0.3308455940640361,A_g=-2.16166431529824,K_g=0.9315693568972998,S_h=-0.39263403073710806,B_h=-4.594496960102979,E_h=2.507420062428242,L_h=-0.15090482350834744,A_h=-1.3348692050931004,K_h=-1.0387993072655164,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.294, MAE_g(kcal/mol): 0.914, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.5190000000000001, MAE_h(kcal/mol): 1.0979999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.294, MAE_g(kcal/mol): 0.914, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.5190000000000001, MAE_h(kcal/mol): 1.0979999999999999)"""), +) + +entry( + index = 1204, + label = "C + CC(C)[C]=O <=> CC(C)C=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16843195034252886,B_g=-0.054384673351230435,E_g=-0.06582018897704517,L_g=0.005754410106579848,A_g=0.29545413929388636,K_g=0.7616273320554644,S_h=0.3191681732999829,B_h=-0.08692457967366093,E_h=0.14373563486600976,L_h=0.07396432863107091,A_h=0.14700501946159525,K_h=-0.1776976501829326,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.243, MAE_h(kcal/mol): 0.162)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.243, MAE_h(kcal/mol): 0.162)"""), +) + +entry( + index = 1205, + label = "[H][H] + CC(C)[C]=O <=> CC(C)C=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.15197507048358394,B_g=0.06612073778515953,E_g=-0.0661793814550355,L_g=0.04292716634921222,A_g=0.16159263234324353,K_g=1.4848870430945738,S_h=0.3118670364004243,B_h=0.0967840466715589,E_h=0.20729804255282996,L_h=0.05074143536018562,A_h=0.08152936204507143,K_h=0.6631499494162368,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17, MAE_h(kcal/mol): 0.115)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17, MAE_h(kcal/mol): 0.115)"""), +) + +entry( + index = 1206, + label = "O + CC(C)[C]=O <=> CC(C)C=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.32424085074425457,B_g=-2.301859338595488,E_g=0.02262912611339107,L_g=0.29809310443830517,A_g=0.5331222723837358,K_g=-0.22838777233197677,S_h=0.052427440869119844,B_h=-5.033144280316522,E_h=0.4228501816407031,L_h=0.37593524573992476,A_h=1.1082187514811994,K_h=-1.717680421125983,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.233, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.743, MAE_h(kcal/mol): 0.565)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.233, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.743, MAE_h(kcal/mol): 0.565)"""), +) + +entry( + index = 1207, + label = "O + C[C](C)C=O <=> CC(C)C=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1859150944243033,B_g=-2.4723878001360826,E_g=-0.7572437177322355,L_g=0.4447535923393791,A_g=-1.3986368656244865,K_g=-1.583782261881668,S_h=0.6881174918659324,B_h=-4.921054235807334,E_h=-0.35620898128539435,L_h=0.37059867178121125,A_h=-2.2067099842217215,K_h=-3.4095649579652725,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7959999999999999, MAE_h(kcal/mol): 0.628)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7959999999999999, MAE_h(kcal/mol): 0.628)"""), +) + +entry( + index = 1208, + label = "O + [CH2]C(C)C=O <=> CC(C)C=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.41283677500938076,B_g=-1.613529263426255,E_g=-0.15787608976485373,L_g=0.28667224972995936,A_g=-0.660760219868791,K_g=-0.17334335769464163,S_h=-0.03690885972819049,B_h=-3.950985309636458,E_h=0.17950827349035328,L_h=0.3600354807448016,A_h=-0.5769217633223531,K_h=-1.7721823818169653,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.636, MAE_h(kcal/mol): 0.502)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.636, MAE_h(kcal/mol): 0.502)"""), +) + +entry( + index = 1209, + label = "OO + CC(C)[C]=O <=> CC(C)C=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.564284052464081,B_g=-1.8239867336936528,E_g=-0.15553767342854932,L_g=0.33801478270637375,A_g=0.34330737391268035,K_g=-0.40223693167929864,S_h=0.06151720969989566,B_h=-4.585803036043866,E_h=-0.16563904556468567,L_h=0.4776453606810654,A_h=1.3622997816775866,K_h=-2.104699320472467,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.233, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.645, MAE_h(kcal/mol): 0.505)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.233, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.645, MAE_h(kcal/mol): 0.505)"""), +) + +entry( + index = 1210, + label = "[O]O + CC(C)[C]=O <=> CC(C)C=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7955160427850425,B_g=-4.953718759928251,E_g=0.14510643064936063,L_g=0.6292612386866591,A_g=0.8440803319010826,K_g=-1.9765922236284035,S_h=-0.31309122300908526,B_h=-8.173754707313114,E_h=0.21144708219655506,L_h=0.7838752743146618,A_h=2.145266079109171,K_h=-4.082955558233601,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.597, MAE_g(kcal/mol): 0.478, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2009999999999998, MAE_h(kcal/mol): 0.97)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.597, MAE_g(kcal/mol): 0.478, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2009999999999998, MAE_h(kcal/mol): 0.97)"""), +) + +entry( + index = 1211, + label = "[OH] + CC(C)[C]=O <=> CC(C)C=O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06819525760702208,B_g=-2.9063949399706894,E_g=0.19902928510031775,L_g=0.27896060714126897,A_g=0.883085702827339,K_g=0.07946950314067787,S_h=0.6356460682444056,B_h=-5.909090116336462,E_h=0.22492779580929437,L_h=0.4313095310203123,A_h=2.0825246828006145,K_h=-1.5746265189222812,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.855, MAE_h(kcal/mol): 0.669)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.855, MAE_h(kcal/mol): 0.669)"""), +) + +entry( + index = 1212, + label = "CC + CC(C)[CH]O <=> CC(C)CO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.18804092745730733,B_g=-0.8156088301762977,E_g=0.04316174102871611,L_g=0.023823990887114024,A_g=0.4884504568557134,K_g=0.18643555699445258,S_h=0.4238471240285947,B_h=-1.1202846865581808,E_h=0.2031563333678394,L_h=0.06571756255476222,A_h=0.7326646895954684,K_h=-0.9265186708292316,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.14400000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.191)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.14400000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.191)"""), +) + +entry( + index = 1213, + label = "CC + C[C](C)CO <=> CC(C)CO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.22190031635194724,B_g=-1.098366614942036,E_g=0.18125292266916346,L_g=0.004178361478663075,A_g=0.01289427691397956,K_g=0.1354595469547631,S_h=0.8936635547812178,B_h=-2.714644800393727,E_h=0.24881043036628434,L_h=0.15195307910738048,A_h=0.19863344032865496,K_h=-1.5326889645022264,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28800000000000003, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.469, MAE_h(kcal/mol): 0.37799999999999995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28800000000000003, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.469, MAE_h(kcal/mol): 0.37799999999999995)"""), +) + +entry( + index = 1214, + label = "CC + [CH2]C(C)CO <=> CC(C)CO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.29106319451192286,B_g=-0.6924131406843475,E_g=-0.01556256389333633,L_g=0.13405209887773972,A_g=0.47811451004007316,K_g=0.15089749304961297,S_h=-0.24270415824044866,B_h=-1.8211645070808717,E_h=0.018809957112718333,L_h=0.3318571973693966,A_h=1.0955663797054582,K_h=-1.2041817867744946,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.171, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.386, MAE_h(kcal/mol): 0.307)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.171, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.386, MAE_h(kcal/mol): 0.307)"""), +) + +entry( + index = 1215, + label = "CO + CC(C)[CH]O <=> CC(C)CO + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6478219602024045,B_g=-3.3488760901023746,E_g=0.38344896594278377,L_g=0.10968565404427294,A_g=-0.11513951534273846,K_g=-0.4217579432892632,S_h=1.832057568760334,B_h=-6.418791573063481,E_h=0.7949442670037518,L_h=0.1721118406272462,A_h=0.6724742929265166,K_h=-2.4446933270371547,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.502, MAE_g(kcal/mol): 0.413, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.089, MAE_h(kcal/mol): 0.86)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.502, MAE_g(kcal/mol): 0.413, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.089, MAE_h(kcal/mol): 0.86)"""), +) + +entry( + index = 1216, + label = "CO + C[C](C)CO <=> CC(C)CO + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09780298043565394,B_g=-3.6912964785081814,E_g=0.16965613695118983,L_g=0.37101650792907753,A_g=-0.4573986336563857,K_g=-1.237073555116181,S_h=1.0080113805806306,B_h=-8.21536972154885,E_h=0.20803841888501412,L_h=0.6494346611239937,A_h=0.27174743574652427,K_h=-3.845602634869335,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.483, MAE_g(kcal/mol): 0.368, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.121, MAE_h(kcal/mol): 0.852)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.483, MAE_g(kcal/mol): 0.368, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.121, MAE_h(kcal/mol): 0.852)"""), +) + +entry( + index = 1217, + label = "CO + [CH2]C(C)CO <=> CC(C)CO + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4127048267521598,B_g=-2.6272070886086514,E_g=0.6154506544308673,L_g=0.23398824280513217,A_g=-0.6972072606967082,K_g=-0.3855234857646463,S_h=0.0655343010863998,B_h=-6.141165109411889,E_h=0.8139814683372395,L_h=0.5092982814966218,A_h=0.3553659785309273,K_h=-2.650583921512961,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.419, MAE_g(kcal/mol): 0.32899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.889, MAE_h(kcal/mol): 0.655)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.419, MAE_g(kcal/mol): 0.32899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.889, MAE_h(kcal/mol): 0.655)"""), +) + +entry( + index = 1218, + label = "CO + CC(C)[CH]O <=> CC(C)CO + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.41188381537389623,B_g=-2.202260395769882,E_g=0.19795903812508128,L_g=0.22972191582165513,A_g=-0.5096208216809397,K_g=-1.1829674391968614,S_h=1.5172656793248454,B_h=-3.9004344662033694,E_h=0.5228889519903785,L_h=0.14723959414109913,A_h=-0.7663041647280735,K_h=-2.709344878728686,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.622, MAE_g(kcal/mol): 0.485, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.071, MAE_h(kcal/mol): 0.8170000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.622, MAE_g(kcal/mol): 0.485, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.071, MAE_h(kcal/mol): 0.8170000000000001)"""), +) + +entry( + index = 1219, + label = "CO + C[C](C)CO <=> CC(C)CO + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15132999011494827,B_g=-1.4717215392074179,E_g=0.19686679977364127,L_g=0.19560596087130788,A_g=-1.0607980139277409,K_g=-0.7895783712101002,S_h=0.771435485842221,B_h=-3.608564921230652,E_h=0.3387404981210889,L_h=0.27544931740744505,A_h=-1.465094804511433,K_h=-2.7934838840832383,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.401, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.74, MAE_h(kcal/mol): 0.586)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.401, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.74, MAE_h(kcal/mol): 0.586)"""), +) + +entry( + index = 1220, + label = "CO + [CH2]C(C)CO <=> CC(C)CO + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.36169216441879787,B_g=-0.7911617502967514,E_g=-0.3790653516195549,L_g=0.29539549562401035,A_g=-1.2187327473624703,K_g=-0.3143007487002772,S_h=0.09823547750098922,B_h=-1.8227772080024611,E_h=0.025876519332773074,L_h=0.33219439847118337,A_h=-1.635549961464683,K_h=-1.9000329126053208,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.46, MAE_g(kcal/mol): 0.312, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7170000000000001, MAE_h(kcal/mol): 0.584)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.46, MAE_g(kcal/mol): 0.312, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7170000000000001, MAE_h(kcal/mol): 0.584)"""), +) + +entry( + index = 1221, + label = "C + CC(C)[CH]O <=> CC(C)CO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3478962410804752,B_g=-1.1299535616289818,E_g=0.010863739844523993,L_g=0.023508781161530667,A_g=0.5829767222370473,K_g=0.2879624104672308,S_h=0.7160245482681611,B_h=-1.5885910428114973,E_h=0.1395499429286122,L_h=0.06176644529686854,A_h=0.6845695498384361,K_h=-0.9227654759571693,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.191, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27699999999999997, MAE_h(kcal/mol): 0.218)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.191, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27699999999999997, MAE_h(kcal/mol): 0.218)"""), +) + +entry( + index = 1222, + label = "C + C[C](C)CO <=> CC(C)CO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2520504931269319,B_g=-1.2478713208320944,E_g=-0.09835276484074118,L_g=0.09741446612272561,A_g=0.21210682348265975,K_g=0.033148334397393724,S_h=0.8973874278183419,B_h=-2.9191206163337764,E_h=-0.0631812238326264,L_h=0.27659286897002655,A_h=0.4003456733257985,K_h=-1.742149492381733,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46299999999999997, MAE_h(kcal/mol): 0.397)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46299999999999997, MAE_h(kcal/mol): 0.397)"""), +) + +entry( + index = 1223, + label = "C + [CH2]C(C)CO <=> CC(C)CO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3454845201568258,B_g=1.5710272636836435,E_g=-0.05487581408644171,L_g=-0.024820933275005563,A_g=0.005571148638217433,K_g=0.9251038922934737,S_h=-0.9044539900383967,B_h=3.030946764328522,E_h=0.20925527503494057,L_h=0.05037491242346079,A_h=-0.08253363489169747,K_h=0.1655730714360752,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18100000000000002, MAE_g(kcal/mol): 0.135, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.573, MAE_h(kcal/mol): 0.423)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18100000000000002, MAE_g(kcal/mol): 0.135, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.573, MAE_h(kcal/mol): 0.423)"""), +) + +entry( + index = 1224, + label = "C=O + CC(C)[CH]O <=> CC(C)CO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4672727615717527,B_g=-3.31130748908808,E_g=-0.21383681174400093,L_g=0.49830259339487687,A_g=0.7681587707879011,K_g=-1.4897104849418727,S_h=0.025737240616817644,B_h=-5.743121200128724,E_h=-0.16278749711696647,L_h=0.631548341811822,A_h=1.7894676035129087,K_h=-3.4111483370519236,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36700000000000005, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.797, MAE_h(kcal/mol): 0.628)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36700000000000005, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.797, MAE_h(kcal/mol): 0.628)"""), +) + +entry( + index = 1225, + label = "C=O + C[C](C)CO <=> CC(C)CO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.47112858286609793,B_g=-1.7476546668913397,E_g=-0.29523422553185147,L_g=0.3638399888280053,A_g=0.576137404237762,K_g=-0.9108681414310813,S_h=0.004669502213874349,B_h=-3.7396628452383895,E_h=-0.38219545749918493,L_h=0.5294717039339565,A_h=1.6859688566405506,K_h=-2.8365869814420783,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.174, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.345)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.174, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.345)"""), +) + +entry( + index = 1226, + label = "C=O + [CH2]C(C)CO <=> CC(C)CO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8692018139842025,B_g=-0.8154915428365458,E_g=-0.27920984273824184,L_g=0.3726731916030738,A_g=0.5977842488807306,K_g=-0.5763939702934694,S_h=-0.9868336852966698,B_h=-1.7392173088879341,E_h=-0.26230580489649263,L_h=0.5390379525824746,A_h=1.8146770511008423,K_h=-2.0582462034719615,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.309, MAE_h(kcal/mol): 0.217)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.309, MAE_h(kcal/mol): 0.217)"""), +) + +entry( + index = 1227, + label = "[H][H] + CC(C)[CH]O <=> CC(C)CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8892139663293782,B_g=-1.6952272260222199,E_g=-0.08409502260214526,L_g=0.06565891888488626,A_g=0.26983418601682063,K_g=0.9725319603056668,S_h=1.5219498424561888,B_h=-2.1997387179652153,E_h=0.38803783311057866,L_h=-0.020364014364431617,A_h=0.17371721109010096,K_h=-0.120461428383983,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.281, MAE_g(kcal/mol): 0.204, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5589999999999999, MAE_h(kcal/mol): 0.41)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.281, MAE_g(kcal/mol): 0.204, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5589999999999999, MAE_h(kcal/mol): 0.41)"""), +) + +entry( + index = 1228, + label = "[H][H] + C[C](C)CO <=> CC(C)CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5002378345007841,B_g=0.1732040789786862,E_g=-0.31701301843204094,L_g=0.003027479457347105,A_g=-0.363422152680139,K_g=1.0915053055665471,S_h=1.0026234934107756,B_h=0.3703567666429729,E_h=-0.08692457967366093,L_h=-0.06803398751486316,A_h=-1.094855325208212,K_h=0.08646276077338766,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10099999999999999, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.239)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10099999999999999, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.239)"""), +) + +entry( + index = 1229, + label = "[H][H] + [CH2]C(C)CO <=> CC(C)CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34003065885836037,B_g=1.7515178186444194,E_g=-0.08542916609182363,L_g=0.0010849078927055,A_g=-0.24330525585667737,K_g=1.6747679156942399,S_h=-0.8281512450710213,B_h=3.2420053322121487,E_h=0.18298291093050467,L_h=0.01210991782938842,A_h=-0.4652788767959696,K_h=1.0488493661905114,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.151, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.524, MAE_h(kcal/mol): 0.39799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.151, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.524, MAE_h(kcal/mol): 0.39799999999999996)"""), +) + +entry( + index = 1230, + label = "O + CC(C)[CH]O <=> CC(C)CO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06356240768682021,B_g=-2.666923514032154,E_g=0.14700501946159525,L_g=0.2662495916956518,A_g=0.609850183957712,K_g=-0.4449441842664759,S_h=0.9571160055870206,B_h=-6.31540278307214,E_h=0.5046214488240129,L_h=0.3370984753645617,A_h=1.1442113038675776,K_h=-2.39473625076156,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.222, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.823, MAE_h(kcal/mol): 0.65)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.222, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.823, MAE_h(kcal/mol): 0.65)"""), +) + +entry( + index = 1231, + label = "O + C[C](C)CO <=> CC(C)CO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.003958447716628176,B_g=-3.9853211783488405,E_g=-0.272319211527815,L_g=0.42623685357604063,A_g=-0.9138369772185523,K_g=-1.0776800603932863,S_h=1.3904707345942573,B_h=-8.98205507013112,E_h=-0.23158385234021728,L_h=0.5447117276429749,A_h=-0.6923471665557369,K_h=-3.453049239178306,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.436, MAE_g(kcal/mol): 0.34299999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.145, MAE_h(kcal/mol): 0.8859999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.436, MAE_g(kcal/mol): 0.34299999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.145, MAE_h(kcal/mol): 0.8859999999999999)"""), +) + +entry( + index = 1232, + label = "O + [CH2]C(C)CO <=> CC(C)CO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.30127452352907663,B_g=-1.6679212672362198,E_g=1.318331690188076,L_g=-0.03220270522064366,A_g=-1.7832953572584624,K_g=0.9553273736558032,S_h=0.340602434639651,B_h=-5.063616997275824,E_h=1.606858545977863,L_h=0.10016338814816185,A_h=-1.65634647289445,K_h=-0.9252211796332256,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.544, MAE_g(kcal/mol): 0.413, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.904, MAE_h(kcal/mol): 0.695)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.544, MAE_g(kcal/mol): 0.413, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.904, MAE_h(kcal/mol): 0.695)"""), +) + +entry( + index = 1233, + label = "[O]O + CC(C)[CH]O <=> CC(C)CO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.42693324715581776,B_g=-7.678904759982184,E_g=0.2877864794576029,L_g=0.7763175713593957,A_g=0.9877939753908889,K_g=-2.8069279454023053,S_h=0.6538915800345677,B_h=-12.850352805242453,E_h=0.40048495204175394,L_h=0.9680383891014205,A_h=2.473091524174594,K_h=-5.63504824700604,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8959999999999999, MAE_g(kcal/mol): 0.7070000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.841, MAE_h(kcal/mol): 1.483)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8959999999999999, MAE_g(kcal/mol): 0.7070000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.841, MAE_h(kcal/mol): 1.483)"""), +) + +entry( + index = 1234, + label = "[O]O + C[C](C)CO <=> CC(C)CO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5651490465947516,B_g=-3.906438111906922,E_g=0.12421462325604525,L_g=0.4851957331775969,A_g=-0.012733006821820632,K_g=-1.7586503549930845,S_h=-0.12709549353870245,B_h=-6.609859979978135,E_h=0.24443414650178988,L_h=0.5985832688827907,A_h=0.44492952334900704,K_h=-3.88434410928115,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.48, MAE_g(kcal/mol): 0.376, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.968, MAE_h(kcal/mol): 0.747)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.48, MAE_g(kcal/mol): 0.376, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.968, MAE_h(kcal/mol): 0.747)"""), +) + +entry( + index = 1235, + label = "[O]O + [CH2]C(C)CO <=> CC(C)CO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9922948770538698,B_g=-5.6706596155382245,E_g=0.3061859308811894,L_g=0.6871205494780409,A_g=1.0843654387591473,K_g=-2.1224023783162758,S_h=-0.5453934603052832,B_h=-10.105565158532478,E_h=0.16212042537212729,L_h=1.013743799311007,A_h=2.8841323367940235,K_h=-4.698398882205734,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.662, MAE_g(kcal/mol): 0.518, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.406, MAE_h(kcal/mol): 1.075)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.662, MAE_g(kcal/mol): 0.518, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.406, MAE_h(kcal/mol): 1.075)"""), +) + +entry( + index = 1236, + label = "[OH] + CC(C)[CH]O <=> CC(C)CO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8648475214959115,B_g=-4.327565635745019,E_g=0.2341715042734946,L_g=0.21447456165390216,A_g=0.9112713166614784,K_g=-0.3821001615356364,S_h=2.023448515859306,B_h=-7.696182651219393,E_h=0.47968322820925546,L_h=0.2801628023737264,A_h=2.031094184319386,K_h=-2.3673496569294805,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.562, MAE_g(kcal/mol): 0.426, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.19, MAE_h(kcal/mol): 0.903)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.562, MAE_g(kcal/mol): 0.426, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.19, MAE_h(kcal/mol): 0.903)"""), +) + +entry( + index = 1237, + label = "[OH] + C[C](C)CO <=> CC(C)CO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04942195278797623,B_g=-4.61922992787317,E_g=0.13286456456275128,L_g=0.43423438405537634,A_g=0.5579212142825379,K_g=-1.2686385104269235,S_h=1.1708501909087385,B_h=-9.73951870162539,E_h=-0.046936927276981864,L_h=0.7192059673589327,A_h=1.8231364004804516,K_h=-3.930078841325674,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.531, MAE_g(kcal/mol): 0.406, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2819999999999998, MAE_h(kcal/mol): 0.99)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.531, MAE_g(kcal/mol): 0.406, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2819999999999998, MAE_h(kcal/mol): 0.99)"""), +) + +entry( + index = 1238, + label = "[OH] + [CH2]C(C)CO <=> CC(C)CO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5424172940590776,B_g=-3.6495421855564882,E_g=0.1766347336664306,L_g=0.45388001346382734,A_g=0.6587809960104769,K_g=-0.8034475991357677,S_h=0.04514829534576469,B_h=-7.700470969579074,E_h=0.06638463429960141,L_h=0.759391542141443,A_h=2.051003710242279,K_h=-3.107484083975401,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.428, MAE_g(kcal/mol): 0.324, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.048, MAE_h(kcal/mol): 0.7829999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.428, MAE_g(kcal/mol): 0.324, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.048, MAE_h(kcal/mol): 0.7829999999999999)"""), +) + +entry( + index = 1239, + label = "CC(C)COO + C=C[C]=O <=> CC(C)CO[O] + C=CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05782265849770935,B_g=-3.146599411782675,E_g=-0.0013854567008198613,L_g=0.2968982396645822,A_g=0.8370724133509038,K_g=-0.794372491222461,S_h=0.6482397963502708,B_h=-6.017874123956392,E_h=0.1343013344747126,L_h=0.49107476108266324,A_h=1.6394424350527004,K_h=-2.6886290023449986,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.354, MAE_g(kcal/mol): 0.26899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7609999999999999, MAE_h(kcal/mol): 0.591)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.354, MAE_g(kcal/mol): 0.26899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7609999999999999, MAE_h(kcal/mol): 0.591)"""), +) + +entry( + index = 1240, + label = "CC(C)COO + [CH]=C <=> CC(C)CO[O] + C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.22876162572743605,B_g=-3.1712737358829903,E_g=0.03612450064359936,L_g=0.37106049068148445,A_g=0.8085789202499154,K_g=-0.5648631587041062,S_h=0.37380208224818623,B_h=-6.044256444941845,E_h=0.08656538719567063,L_h=0.5612125902543269,A_h=1.7164635649760565,K_h=-2.4397599283088383,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32799999999999996, MAE_g(kcal/mol): 0.248, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.765, MAE_h(kcal/mol): 0.595)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32799999999999996, MAE_g(kcal/mol): 0.248, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.765, MAE_h(kcal/mol): 0.595)"""), +) + +entry( + index = 1241, + label = "CC(C)COO + [CH]=O <=> CC(C)CO[O] + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03871948303561116,B_g=-3.0024386103100644,E_g=-0.022819718040487987,L_g=0.3134284241108721,A_g=0.9434886827995912,K_g=-0.2671145858263224,S_h=0.7356628472178776,B_h=-5.905080355408691,E_h=-0.003093453585957575,L_h=0.507854181125926,A_h=1.7908677211311972,K_h=-1.986854865856699,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35600000000000004, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.778, MAE_h(kcal/mol): 0.598)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35600000000000004, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.778, MAE_h(kcal/mol): 0.598)"""), +) + +entry( + index = 1242, + label = "CC(C)COO + C[C]=O <=> CC(C)CO[O] + CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10714931532213712,B_g=-3.1349146605598874,E_g=-0.18824618030187323,L_g=0.3756420273905449,A_g=0.9830584990484041,K_g=-0.9791367036254482,S_h=0.553259042527398,B_h=-5.977453974494377,E_h=-0.11925190269279104,L_h=0.5517782898630297,A_h=1.820783323226678,K_h=-2.764711833550339,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.266, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.78, MAE_h(kcal/mol): 0.6)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.266, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.78, MAE_h(kcal/mol): 0.6)"""), +) + +entry( + index = 1243, + label = "CC(C)COO + CC[C]=O <=> CC(C)CO[O] + CCC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06624535558364598,B_g=-3.1599555075969277,E_g=-0.008679263141644,L_g=0.3194613916493628,A_g=1.0416215338782975,K_g=-0.8450259610778326,S_h=0.5937598270354919,B_h=-6.072464050152187,E_h=0.05210490068480198,L_h=0.4868157645579207,A_h=2.004777837462543,K_h=-2.547085174640603,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35100000000000003, MAE_g(kcal/mol): 0.255, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.782, MAE_h(kcal/mol): 0.602)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35100000000000003, MAE_g(kcal/mol): 0.255, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.782, MAE_h(kcal/mol): 0.602)"""), +) + +entry( + index = 1244, + label = "CC(C)COO + [O]O <=> CC(C)CO[O] + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.40244951498259907,B_g=-3.848674097079089,E_g=-0.002836887530250193,L_g=0.4823881674822848,A_g=0.7850774695471191,K_g=-1.4115677948321386,S_h=0.23917820758915578,B_h=-6.821878837955981,E_h=0.050448217010805756,L_h=0.6223559465587633,A_h=1.8238401245189628,K_h=-3.3755223076022705,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.44, MAE_g(kcal/mol): 0.34600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.935, MAE_h(kcal/mol): 0.733)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.44, MAE_g(kcal/mol): 0.34600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.935, MAE_h(kcal/mol): 0.733)"""), +) + +entry( + index = 1245, + label = "CC(C)COO + [O][O] <=> CC(C)CO[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05399615903830212,B_g=-2.753584197191373,E_g=-0.11813767296514756,L_g=0.3529176053136054,A_g=0.4530590020855637,K_g=-0.2676057265615337,S_h=0.5272652358548731,B_h=-5.163311236064978,E_h=0.08604492462552135,L_h=0.6268348568455406,A_h=0.9777512469246284,K_h=-2.2900279781980104,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.318, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.602)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.318, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.602)"""), +) + +entry( + index = 1246, + label = "CC(C)OO + [CH2]C(=C)C <=> CC(C)O[O] + C=C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5738136488189266,B_g=-2.523605715314011,E_g=1.1020391747680187,L_g=0.07953547726928835,A_g=-0.21772928533201868,K_g=-0.459927641919787,S_h=-0.052852607475720646,B_h=-5.314003476270027,E_h=1.1169639887514538,L_h=0.3103789532773215,A_h=0.6924864452716925,K_h=-2.5306869384515345,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.644, MAE_g(kcal/mol): 0.498, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9890000000000001, MAE_h(kcal/mol): 0.757)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.644, MAE_g(kcal/mol): 0.498, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9890000000000001, MAE_h(kcal/mol): 0.757)"""), +) + +entry( + index = 1247, + label = "CC(C)OO + [CH]=O <=> CC(C)O[O] + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2087714647584638,B_g=-2.735221398061459,E_g=-0.11656162433723077,L_g=0.38807448540425116,A_g=0.666177428873584,K_g=-0.5412004379091511,S_h=0.33580831462729027,B_h=-5.447989601019154,E_h=-0.04133645680382645,L_h=0.5747006343258007,A_h=1.6023576443148821,K_h=-2.3103260184338312,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.319, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.738, MAE_h(kcal/mol): 0.552)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.319, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.738, MAE_h(kcal/mol): 0.552)"""), +) + +entry( + index = 1248, + label = "CC(C)OO + C[C]=O <=> CC(C)O[O] + CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.27096307666193314,B_g=-2.7608999950084008,E_g=-0.13251270254349545,L_g=0.39057417183271453,A_g=0.7454050268760236,K_g=-0.8238629267113409,S_h=0.3072415169389569,B_h=-5.531417551876461,E_h=-0.0883173668332153,L_h=0.5475119628795527,A_h=1.7801139381676905,K_h=-2.4815655344716725,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.75, MAE_h(kcal/mol): 0.569)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.75, MAE_h(kcal/mol): 0.569)"""), +) + +entry( + index = 1249, + label = "CC(C)OO + CC[C]=O <=> CC(C)O[O] + CCC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34148208968779065,B_g=-2.9445939604361517,E_g=-0.19933716436716664,L_g=0.41640670841308064,A_g=0.7935588103029317,K_g=-1.1763553654183454,S_h=0.22211289965524764,B_h=-5.728504265412138,E_h=-0.12646507408753574,L_h=0.5884012617005749,A_h=1.7544573325969526,K_h=-2.941925673456795,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.317, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.742, MAE_h(kcal/mol): 0.563)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.317, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.742, MAE_h(kcal/mol): 0.563)"""), +) + +entry( + index = 1250, + label = "CC(C)OO + C[CH]C <=> CC(C)O[O] + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21767064166214267,B_g=-2.8064441351258282,E_g=0.09628557547761313,L_g=0.2997204662773634,A_g=0.5658161183395908,K_g=-0.7806572029302178,S_h=0.31472591530687793,B_h=-5.578141895850142,E_h=0.15878506664793132,L_h=0.4993361880764409,A_h=1.4794038599611703,K_h=-2.6690053643127514,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.743, MAE_h(kcal/mol): 0.5710000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.743, MAE_h(kcal/mol): 0.5710000000000001)"""), +) + +entry( + index = 1251, + label = "CC(C)OO + [CH2]CC <=> CC(C)O[O] + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.27448169685449153,B_g=-2.75232335828904,E_g=0.08459349379609102,L_g=0.317929325773853,A_g=0.46213410999887056,K_g=-0.8602000106582406,S_h=0.24512320962283257,B_h=-5.4748923845747575,E_h=0.16868118593950177,L_h=0.48429408675325386,A_h=1.427812091387783,K_h=-2.729862832726542,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.228, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.737, MAE_h(kcal/mol): 0.5670000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.228, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.737, MAE_h(kcal/mol): 0.5670000000000001)"""), +) + +entry( + index = 1252, + label = "CC(C)OO + C[CH2] <=> CC(C)O[O] + CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2800894977863814,B_g=-2.7500435856226115,E_g=0.0746533917521136,L_g=0.30976319474362374,A_g=0.489256807316508,K_g=-0.6162789962678655,S_h=0.2611549228751766,B_h=-5.545477371729226,E_h=0.11626107552911642,L_h=0.5109769565468215,A_h=1.4169556820019935,K_h=-2.584910341710606,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35600000000000004, MAE_g(kcal/mol): 0.266, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.755, MAE_h(kcal/mol): 0.5770000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35600000000000004, MAE_g(kcal/mol): 0.266, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.755, MAE_h(kcal/mol): 0.5770000000000001)"""), +) + +entry( + index = 1253, + label = "CC(C)OO + [O][O] <=> CC(C)O[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2133016882563827,B_g=-2.52507180706091,E_g=-0.20409463208585496,L_g=0.42025519924869137,A_g=0.21757534569859424,K_g=-0.47172235002359214,S_h=0.15524445507916948,B_h=-4.81816391700994,E_h=0.00844468846214011,L_h=0.6871132190193063,A_h=0.8146778619170166,K_h=-2.5423057155457114,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.213, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7509999999999999, MAE_h(kcal/mol): 0.5820000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.213, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7509999999999999, MAE_h(kcal/mol): 0.5820000000000001)"""), +) + +entry( + index = 1254, + label = "CC(CCO)OO + [O]O <=> CC(CCO)O[O] + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08059106332705587,B_g=-4.415047330282502,E_g=0.4086510830719832,L_g=0.4198153717246215,A_g=-0.6775543008295228,K_g=-1.2565652448912075,S_h=0.3455724856616398,B_h=-7.433180452743124,E_h=0.7553891116724079,L_h=0.549183307471018,A_h=-0.8189955021116352,K_h=-3.324876168205633,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.529, MAE_g(kcal/mol): 0.408, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.143, MAE_h(kcal/mol): 0.8540000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.529, MAE_g(kcal/mol): 0.408, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.143, MAE_h(kcal/mol): 0.8540000000000001)"""), +) + +entry( + index = 1255, + label = "CC(CCO)OO + [O][O] <=> CC(CCO)O[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2921114501109559,B_g=-3.224316935285808,E_g=-0.2109706023788128,L_g=0.359155825696662,A_g=0.2932036884623959,K_g=-0.725927998018466,S_h=0.7827537141282838,B_h=-5.714825629413567,E_h=-0.009866797456632452,L_h=0.6209118461880674,A_h=0.4733936946150573,K_h=-2.522462163751429,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.386, MAE_g(kcal/mol): 0.284, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.84, MAE_h(kcal/mol): 0.652)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.386, MAE_g(kcal/mol): 0.284, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.84, MAE_h(kcal/mol): 0.652)"""), +) + +entry( + index = 1256, + label = "CC(CO)COO + [O]O <=> CC(CO)CO[O] + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09059713949964375,B_g=-1.1030874303670517,E_g=-0.49749624293408223,L_g=0.29829102682413655,A_g=0.7387929530975076,K_g=-1.3591037016693461,S_h=-0.2925219558000877,B_h=-0.8664968747111732,E_h=-0.26212254342813024,L_h=0.2833002387120909,A_h=1.278138784946831,K_h=-1.9945225256929826,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.226, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.303, MAE_h(kcal/mol): 0.22699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.226, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.303, MAE_h(kcal/mol): 0.22699999999999998)"""), +) + +entry( + index = 1257, + label = "CC(CO)COO + [O][O] <=> CC(CO)CO[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8156161606350322,B_g=-1.6433422390994528,E_g=-0.6249289375745716,L_g=0.53823160212168,A_g=0.8958846837777702,K_g=-1.3130684208167074,S_h=-0.7187954616698008,B_h=-3.5460287777666615,E_h=-0.6340846805339578,L_h=0.8654559495708746,A_h=1.9533180171463769,K_h=-2.757645271330284,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.605, MAE_h(kcal/mol): 0.414)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.605, MAE_h(kcal/mol): 0.414)"""), +) + +entry( + index = 1258, + label = "CC(O)C(C)OO + [O]O <=> CC(O)C(C)O[O] + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8305776269121397,B_g=-3.996441484249072,E_g=0.04935597865936576,L_g=0.5776987919482098,A_g=0.6010902857699885,K_g=-1.5283420024726697,S_h=-0.40343179645302163,B_h=-7.811285514268459,E_h=0.019931517299096313,L_h=0.8470051849361466,A_h=2.1631963811737496,K_h=-3.871061318054242,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.312, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.022, MAE_h(kcal/mol): 0.772)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.312, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.022, MAE_h(kcal/mol): 0.772)"""), +) + +entry( + index = 1259, + label = "CC(O)C(C)OO + [O][O] <=> CC(O)C(C)O[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.38001831125503943,B_g=-3.2010647201799847,E_g=-0.2638965144418784,L_g=0.517420429774444,A_g=0.19603845793664318,K_g=-0.8052875442781263,S_h=-0.1493141139629617,B_h=-6.305272089101066,E_h=-0.17064574888034686,L_h=0.9093067537206335,A_h=0.911366612625027,K_h=-3.145756409028208,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.373, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9129999999999999, MAE_h(kcal/mol): 0.654)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.373, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9129999999999999, MAE_h(kcal/mol): 0.654)"""), +) + +entry( + index = 1260, + label = "CC(O)CCOO + [O][O] <=> CC(O)CCO[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.22709761159470537,B_g=-2.9738864735392,E_g=-0.2735067458428035,L_g=0.3556005532104311,A_g=0.3153709956755137,K_g=-0.4596857367815486,S_h=0.7554550858010184,B_h=-5.453201557179382,E_h=-0.0842049794831627,L_h=0.5916486549199569,A_h=0.7458668457762968,K_h=-2.13712926991388,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.344, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.773, MAE_h(kcal/mol): 0.595)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.344, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.773, MAE_h(kcal/mol): 0.595)"""), +) + +entry( + index = 1261, + label = "CC(=O)OO + C[CH2] <=> CC + CC(=O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20694618053357414,B_g=-0.2413406929158323,E_g=0.3521552376052177,L_g=-0.15879239710666582,A_g=0.3287417524072355,K_g=0.8463967568611833,S_h=0.5473506927873938,B_h=-0.8659910730584929,E_h=0.3479328933741476,L_h=-0.13882422751389703,A_h=0.6614199611548957,K_h=-0.1421522557793585,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.285, MAE_h(kcal/mol): 0.223)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.285, MAE_h(kcal/mol): 0.223)"""), +) + +entry( + index = 1262, + label = "CCOO + C[CH2] <=> CC + CCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.18057852046558978,B_g=-2.7099899590973218,E_g=0.19754120197721498,L_g=0.26757640472659566,A_g=0.4826154117030541,K_g=-0.4105936546366248,S_h=0.4352239959845335,B_h=-5.539378430062125,E_h=0.2273908299440852,L_h=0.4385740156261984,A_h=1.4382286732495029,K_h=-2.267589444011716,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.321, MAE_g(kcal/mol): 0.253, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.742, MAE_h(kcal/mol): 0.593)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.321, MAE_g(kcal/mol): 0.253, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.742, MAE_h(kcal/mol): 0.593)"""), +) + +entry( + index = 1263, + label = "COO + C[CH2] <=> CC + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15138863378482423,B_g=-2.7682964278715083,E_g=0.3158474754932559,L_g=0.22089604350532122,A_g=0.3827965551154136,K_g=-0.2940540216755975,S_h=0.47922140930898216,B_h=-5.647114182083022,E_h=0.34037519041888165,L_h=0.40560894269716713,A_h=1.353107386424528,K_h=-2.2784531838562403,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.609)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.609)"""), +) + +entry( + index = 1264, + label = "CO + C[CH2] <=> CC + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04784590416005946,B_g=-2.28435420313751,E_g=0.041908232585117194,L_g=0.22127722735951505,A_g=0.14246013504620736,K_g=-0.14040760660054832,S_h=0.6940698243583436,B_h=-4.823199942160539,E_h=0.19753387151848048,L_h=0.36779110608589904,A_h=0.6036119635746553,K_h=-1.9384518468328178,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.62, MAE_h(kcal/mol): 0.479)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.62, MAE_h(kcal/mol): 0.479)"""), +) + +entry( + index = 1265, + label = "C + C[CH2] <=> CC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08984210224999059,B_g=-0.07809870735732702,E_g=-0.17655409862035115,L_g=0.11019878615568772,A_g=0.18042458083216537,K_g=0.4163627256606736,S_h=-0.04936330911810025,B_h=0.04351360304797195,E_h=0.01913982775577068,L_h=0.17540321659903518,A_h=0.2298758554550796,K_h=-0.7609602603106252,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.032, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.273, MAE_h(kcal/mol): 0.16399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.032, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.273, MAE_h(kcal/mol): 0.16399999999999998)"""), +) + +entry( + index = 1266, + label = "[H][H] + C[CH2] <=> CC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04670235259747798,B_g=-0.004537553956653409,E_g=-0.06152454015863014,L_g=0.09127887216195195,A_g=0.10251646540193526,K_g=1.2714973893333772,S_h=0.05131321114147636,B_h=0.07091485779752031,E_h=0.15887303215274529,L_h=0.11279376854769953,A_h=0.17928102926958386,K_h=0.21902677652802457,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.11)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.11)"""), +) + +entry( + index = 1267, + label = "O + C[CH2] <=> CC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2374262279516111,B_g=-1.908536244737337,E_g=0.06369435594404114,L_g=0.20498894805146353,A_g=-0.5364796224841353,K_g=0.22883493031478105,S_h=0.2556424179068352,B_h=-4.478433806959694,E_h=0.25603826267849805,L_h=0.2589997680072346,A_h=-0.31290063108198835,K_h=-1.3642350227834938,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6679999999999999, MAE_h(kcal/mol): 0.546)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6679999999999999, MAE_h(kcal/mol): 0.546)"""), +) + +entry( + index = 1268, + label = "[O]O + C[CH2] <=> CC + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.579326153787268,B_g=-4.9933105675532685,E_g=0.3345548061836913,L_g=0.5421240757096977,A_g=0.792972373604172,K_g=-1.5246254598942799,S_h=-0.0993716986048362,B_h=-8.282494732180636,E_h=0.4015845208519285,L_h=0.7210532429600257,A_h=2.0805894416947073,K_h=-3.732163785953,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5920000000000001, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.179, MAE_h(kcal/mol): 0.94)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5920000000000001, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.179, MAE_h(kcal/mol): 0.94)"""), +) + +entry( + index = 1269, + label = "[OH] + C[CH2] <=> CC + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.018590043350683434,B_g=-3.037727438657931,E_g=0.29913402957860363,L_g=0.23910490300181084,A_g=0.7127551636725756,K_g=0.016185652885768544,S_h=0.6845475584622326,B_h=-6.164358680847837,E_h=0.30464653454694507,L_h=0.40471462673155856,A_h=1.7632392221608795,K_h=-1.9220975933961557,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.375, MAE_g(kcal/mol): 0.29600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.831, MAE_h(kcal/mol): 0.652)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.375, MAE_g(kcal/mol): 0.29600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.831, MAE_h(kcal/mol): 0.652)"""), +) + +entry( + index = 1270, + label = "COO + [CH2]C(O)=CC <=> CC=C(C)O + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6660821329100355,B_g=-4.197882490273039,E_g=2.5735334697546675,L_g=-0.09509071070389018,A_g=-1.2479299645019706,K_g=-0.46542548597065947,S_h=0.3553659785309273,B_h=-8.648181996609734,E_h=2.6281820396203397,L_h=0.11384935460546704,A_h=0.08729110261038577,K_h=-3.0496467645602228,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.183, MAE_g(kcal/mol): 0.8320000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.7380000000000002, MAE_h(kcal/mol): 1.3430000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.183, MAE_g(kcal/mol): 0.8320000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.7380000000000002, MAE_h(kcal/mol): 1.3430000000000002)"""), +) + +entry( + index = 1271, + label = "C + [CH2]C(O)=CC <=> CC=C(C)O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1675229734594513,B_g=-1.4838827702479478,E_g=-0.06147322694748868,L_g=0.15247354167752974,A_g=0.28281642843561416,K_g=-0.16134339674627066,S_h=0.6975371313397606,B_h=-2.5766269233406245,E_h=0.23447938354034345,L_h=0.18870799920214654,A_h=0.5994262716372578,K_h=-1.6184186794021644,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19899999999999998, MAE_g(kcal/mol): 0.16, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.473, MAE_h(kcal/mol): 0.375)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19899999999999998, MAE_g(kcal/mol): 0.16, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.473, MAE_h(kcal/mol): 0.375)"""), +) + +entry( + index = 1272, + label = "[H][H] + [CH2]C(O)=CC <=> CC=C(C)O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07573096918608459,B_g=-0.10545597935446839,E_g=-0.13314312199466213,L_g=0.09299419950582415,A_g=0.06771144733054531,K_g=1.0558866065756278,S_h=0.22020698038427852,B_h=0.022467856021232146,E_h=0.13038686951049142,L_h=0.08026852314273801,A_h=0.055176362894556075,K_h=0.05330709591725944,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.166, MAE_h(kcal/mol): 0.121)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.166, MAE_h(kcal/mol): 0.121)"""), +) + +entry( + index = 1273, + label = "[O]O + [CH2]C(O)=CC <=> CC=C(C)O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5754556715754537,B_g=-4.293061166481743,E_g=0.22017032809060605,L_g=0.5066226640585305,A_g=0.6481005176343154,K_g=-1.6537954732548448,S_h=-0.13809851209918186,B_h=-7.330627335047516,E_h=0.30486644830898,L_h=0.6717412470530669,A_h=1.8270948481970795,K_h=-3.90821208292067,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.494, MAE_g(kcal/mol): 0.39399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.038, MAE_h(kcal/mol): 0.8290000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.494, MAE_g(kcal/mol): 0.39399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.038, MAE_h(kcal/mol): 0.8290000000000001)"""), +) + +entry( + index = 1274, + label = "CC(C)OO + [CH2]C=CC <=> CC=CC + CC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.40402556361051584,B_g=-2.5049863501283895,E_g=1.9927192328442962,L_g=-0.2615067848944325,A_g=-0.8749269022558445,K_g=0.6540675110441957,S_h=0.13090733208064068,B_h=-5.353104143159831,E_h=1.9437664294153278,L_h=-0.0062382203830566255,A_h=0.15667389453239633,K_h=-1.3396266728117887,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.9440000000000001, MAE_g(kcal/mol): 0.679, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.212, MAE_h(kcal/mol): 0.9079999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.9440000000000001, MAE_g(kcal/mol): 0.679, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.212, MAE_h(kcal/mol): 0.9079999999999999)"""), +) + +entry( + index = 1275, + label = "CCOO + [CH2]C=CC <=> CC=CC + CCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23343845840004493,B_g=-2.6606779631903628,E_g=0.7487697074351575,L_g=0.10669482688059835,A_g=0.6143217637857549,K_g=-0.6141385023173924,S_h=0.43755508186210335,B_h=-5.629418454697946,E_h=0.6563985969217655,L_h=0.3055628418887572,A_h=1.6662059398923477,K_h=-2.583510224092317,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.528, MAE_g(kcal/mol): 0.37200000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.935, MAE_h(kcal/mol): 0.7190000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.528, MAE_g(kcal/mol): 0.37200000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.935, MAE_h(kcal/mol): 0.7190000000000001)"""), +) + +entry( + index = 1276, + label = "COO + [CH2]C=CC <=> CC=CC + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21028886971650457,B_g=-2.895135355354503,E_g=0.1849034911189428,L_g=0.2567493171757442,A_g=0.9276622223918131,K_g=-0.7229811536071984,S_h=0.4982292888075319,B_h=-5.9213099910468685,E_h=0.08513594774244378,L_h=0.4539973008035793,A_h=1.9910039055004243,K_h=-2.769637901819921,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.397, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.83, MAE_h(kcal/mol): 0.66)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.397, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.83, MAE_h(kcal/mol): 0.66)"""), +) + +entry( + index = 1277, + label = "CO + [CH2]C=CC <=> CC=CC + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12500631279937088,B_g=-2.174925115148944,E_g=0.35899455560450305,L_g=0.09848471309796211,A_g=0.8371530483969832,K_g=-0.05547691170267043,S_h=0.700909142357629,B_h=-4.689851567321311,E_h=0.560032386398073,L_h=0.26761305702026816,A_h=1.5709026458851572,K_h=-1.8399964555697939,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.62, MAE_h(kcal/mol): 0.465)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.62, MAE_h(kcal/mol): 0.465)"""), +) + +entry( + index = 1278, + label = "C + [CH2]C=CC <=> CC=CC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12073265535715938,B_g=-0.08086229030023223,E_g=-0.19817895188711615,L_g=0.11335821387025577,A_g=0.19577456142220126,K_g=0.2520431626681974,S_h=-0.06351109447567874,B_h=0.017915641147109744,E_h=0.0008796550481395945,L_h=0.17985280505087464,A_h=0.17895848908526604,K_h=-0.8838700619119303,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.171)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.171)"""), +) + +entry( + index = 1279, + label = "[H][H] + [CH2]C=CC <=> CC=CC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03816236817178942,B_g=0.009500274519907622,E_g=-0.05178969095921864,L_g=0.08544382700929262,A_g=0.10765511697481739,K_g=1.2651712034455065,S_h=0.07098083192613079,B_h=0.08153669250380592,E_h=0.15656393765137888,L_h=0.11993363535509922,A_h=0.09864598319012104,K_h=0.22527232736981567,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.198, MAE_h(kcal/mol): 0.127)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.198, MAE_h(kcal/mol): 0.127)"""), +) + +entry( + index = 1280, + label = "O + [CH2]C=CC <=> CC=CC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.22735417765041271,B_g=-2.941676437859822,E_g=0.48663983354829277,L_g=0.09936436814610171,A_g=1.0718816675342995,K_g=0.21001031228459374,S_h=1.2417723791649933,B_h=-6.8629587287041,E_h=0.7459694721985798,L_h=0.20243794841185872,A_h=1.5732264013039925,K_h=-1.5781891218672468,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.429, MAE_g(kcal/mol): 0.314, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.902, MAE_h(kcal/mol): 0.6829999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.429, MAE_g(kcal/mol): 0.314, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.902, MAE_h(kcal/mol): 0.6829999999999999)"""), +) + +entry( + index = 1281, + label = "OO + [CH2]C=CC <=> CC=CC + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3684435169132692,B_g=-3.2387652694515014,E_g=0.28635704000437606,L_g=0.11974304342800232,A_g=0.5168486539931533,K_g=-0.23532238629481053,S_h=1.4427075835362801,B_h=-6.558612742965269,E_h=0.20885209980454325,L_h=0.20679224090014972,A_h=1.4756579955478424,K_h=-2.1389472236800353,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.429, MAE_g(kcal/mol): 0.344, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9590000000000001, MAE_h(kcal/mol): 0.775)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.429, MAE_g(kcal/mol): 0.344, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9590000000000001, MAE_h(kcal/mol): 0.775)"""), +) + +entry( + index = 1282, + label = "[O]O + [CH2]C=CC <=> CC=CC + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6685891497972335,B_g=-5.02327748285989,E_g=0.2574677021317249,L_g=0.5649144719152477,A_g=0.8883636331161765,K_g=-1.8833781103605445,S_h=-0.18426574120904157,B_h=-8.314807394282298,E_h=0.2695409676674408,L_h=0.7509028709268959,A_h=2.1080273487379277,K_h=-4.200675395050882,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.47600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.181, MAE_h(kcal/mol): 0.946)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.47600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.181, MAE_h(kcal/mol): 0.946)"""), +) + +entry( + index = 1283, + label = "[OH] + [CH2]C=CC <=> CC=CC + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21423998697439825,B_g=-2.94905820980546,E_g=0.46466311826227186,L_g=0.13787126787841247,A_g=1.3120641479700814,K_g=0.11257385478566463,S_h=0.9072908775686469,B_h=-6.1013900403185115,E_h=0.4023029058079091,L_h=0.3620000436856467,A_h=2.5564681618207588,K_h=-1.785047336896007,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.436, MAE_g(kcal/mol): 0.332, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.875, MAE_h(kcal/mol): 0.68)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.436, MAE_g(kcal/mol): 0.332, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.875, MAE_h(kcal/mol): 0.68)"""), +) + +entry( + index = 1284, + label = "C + CC=C[C]=O <=> CC=CC=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.17304280888652726,B_g=-0.11922258085785306,E_g=0.08967350169909717,L_g=-0.03826499459407237,A_g=0.28260384513231374,K_g=1.00729299562465,S_h=0.3935356771614512,B_h=-0.2878817754211513,E_h=0.26709259445011896,L_h=0.011230262781248824,A_h=0.18809224066844882,K_h=0.144314741106035,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.213, MAE_h(kcal/mol): 0.166)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.213, MAE_h(kcal/mol): 0.166)"""), +) + +entry( + index = 1285, + label = "C + [CH2]C=CC=O <=> CC=CC=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5763060047886555,B_g=-0.13941799467139127,E_g=-0.37391936958793814,L_g=0.2726417517121329,A_g=0.11136432909447268,K_g=-0.328719761031032,S_h=-0.715049597256473,B_h=0.10453234155392184,E_h=-0.20512089630868444,L_h=0.4084678216036207,A_h=0.3337484557228967,K_h=-1.7452429459676901,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.386, MAE_h(kcal/mol): 0.253)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.386, MAE_h(kcal/mol): 0.253)"""), +) + +entry( + index = 1286, + label = "C=C + CC=C[C]=O <=> CC=CC=O + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03322163898473869,B_g=-0.15204104461219442,E_g=-0.19134696434656537,L_g=0.08966617124036268,A_g=0.36375935378192586,K_g=0.4004922825004884,S_h=0.16953151915270337,B_h=-0.23700106134501028,E_h=-0.02966636649850783,L_h=0.08196918956914123,A_h=0.4366900877314328,K_h=-0.32014312431167097,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.079, MAE_h(kcal/mol): 0.062)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.079, MAE_h(kcal/mol): 0.062)"""), +) + +entry( + index = 1287, + label = "C=C + [CH2]C=CC=O <=> CC=CC=O + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.028090317870591054,B_g=-0.09160874280500428,E_g=-0.13142779465078994,L_g=0.06940478329821402,A_g=0.48540098602216286,K_g=0.2849642528448217,S_h=0.034519130180744595,B_h=-0.02940246998406595,E_h=0.04052277588429733,L_h=0.14945339267891714,A_h=0.55119185316427,K_h=-0.7832448548634949,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057999999999999996, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23600000000000002, MAE_h(kcal/mol): 0.147)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057999999999999996, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23600000000000002, MAE_h(kcal/mol): 0.147)"""), +) + +entry( + index = 1288, + label = "[H][H] + CC=C[C]=O <=> CC=CC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.007623677083876487,B_g=0.011347550121000772,E_g=-0.08867655931120565,L_g=0.08710784114202336,A_g=0.1623110172992242,K_g=1.4135103663967803,S_h=0.14814124056544226,B_h=0.01894923582867377,E_h=0.18291693680189422,L_h=0.0948194837307138,A_h=0.189851550764728,K_h=0.5440739777330739,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.154, MAE_h(kcal/mol): 0.105)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.154, MAE_h(kcal/mol): 0.105)"""), +) + +entry( + index = 1289, + label = "[H][H] + [CH2]C=CC=O <=> CC=CC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1535877714051732,B_g=-0.04585201938427637,E_g=-0.08864723747626765,L_g=0.11854084819554488,A_g=0.03554539440357412,K_g=1.0495237683940848,S_h=-0.06906025173769267,B_h=0.019850882253016854,E_h=0.12384810031932042,L_h=0.15242222846638828,A_h=0.007565033414000515,K_h=-0.05230282307063339,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.128)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.128)"""), +) + +entry( + index = 1290, + label = "O + CC=C[C]=O <=> CC=CC=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5061388537820538,B_g=-2.507170826831269,E_g=-0.05501509280239715,L_g=0.3720061198582346,A_g=0.11719204378839751,K_g=-0.34535257189960483,S_h=-0.16457612904818367,B_h=-5.288002339138766,E_h=0.3770348145500992,L_h=0.43716656754917504,A_h=0.5646505754008058,K_h=-1.8760549820847823,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.759, MAE_h(kcal/mol): 0.584)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.759, MAE_h(kcal/mol): 0.584)"""), +) + +entry( + index = 1291, + label = "OO + CC=C[C]=O <=> CC=CC=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6091317990017313,B_g=-2.220945735084114,E_g=-0.24855386431057697,L_g=0.4093767984866984,A_g=0.31469659347194,K_g=-0.7101748421980327,S_h=-0.005145982031616629,B_h=-4.953799394974331,E_h=-0.18622297369115218,L_h=0.5192970272104752,A_h=1.328073869846222,K_h=-2.429717199842578,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.254, MAE_g(kcal/mol): 0.196, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.674, MAE_h(kcal/mol): 0.534)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.254, MAE_g(kcal/mol): 0.196, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.674, MAE_h(kcal/mol): 0.534)"""), +) + +entry( + index = 1292, + label = "[O]O + CC=C[C]=O <=> CC=CC=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9778098905945045,B_g=-5.033444829124637,E_g=0.18628161736102813,L_g=0.6672183540138825,A_g=0.8030151020704325,K_g=-1.930556942775765,S_h=-0.5116220369154573,B_h=-8.315437813733466,E_h=0.2501445738559627,L_h=0.806343130335894,A_h=2.2499743516727206,K_h=-4.038181116283295,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.585, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.212, MAE_h(kcal/mol): 0.987)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.585, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.212, MAE_h(kcal/mol): 0.987)"""), +) + +entry( + index = 1293, + label = "[OH] + CC=C[C]=O <=> CC=CC=O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.059713916851209484,B_g=-2.842026181823075,E_g=0.23580619657128735,L_g=0.2594102736963665,A_g=0.7507342703760026,K_g=-0.08081097708909077,S_h=0.6061922850491981,B_h=-5.821930961983297,E_h=0.3237057272566363,L_h=0.41167123207059575,A_h=1.9294280521306526,K_h=-1.8046416530933165,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.821, MAE_h(kcal/mol): 0.644)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.821, MAE_h(kcal/mol): 0.644)"""), +) + +entry( + index = 1294, + label = "CC(=O)OO + C[C]=O <=> CC=O + CC(=O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08641877802098069,B_g=-0.36501286222552476,E_g=-0.27827154402022625,L_g=0.12145837077187453,A_g=0.7906999313964782,K_g=-0.01837746004738303,S_h=0.20145566694143618,B_h=-0.7936541062664801,E_h=-0.23578420519508383,L_h=0.10247248264952828,A_h=1.2128170671637317,K_h=-0.7993645336206532,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18600000000000003, MAE_h(kcal/mol): 0.129)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18600000000000003, MAE_h(kcal/mol): 0.129)"""), +) + +entry( + index = 1295, + label = "C + C[C]=O <=> CC=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.125878637388776,B_g=-0.10407052265364855,E_g=-0.06245550841791122,L_g=0.01769572738507485,A_g=0.2639991408641614,K_g=0.8255562626790096,S_h=0.33052305387971814,B_h=-0.22181968130586777,E_h=0.12080595994450434,L_h=0.05265468508988923,A_h=0.17730180541126978,K_h=-0.08759898187723462,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.062, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18600000000000003, MAE_h(kcal/mol): 0.13)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.062, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18600000000000003, MAE_h(kcal/mol): 0.13)"""), +) + +entry( + index = 1296, + label = "[H][H] + C[C]=O <=> CC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.13333371392175905,B_g=0.07780548900794716,E_g=-0.07757091432844326,L_g=0.050118346367753405,A_g=0.13932269870784278,K_g=1.5067538014995774,S_h=0.2872880082636571,B_h=0.12967581501324524,E_h=0.18555590194631302,L_h=0.06669251356645026,A_h=0.05030160783611582,K_h=0.6292539082279246,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.125)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.125)"""), +) + +entry( + index = 1297, + label = "[H][H] + [CH2]C=O <=> CC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.18344472983077795,B_g=-0.1278358698708866,E_g=-0.10278769237511165,L_g=0.133480323096449,A_g=0.09637354098242709,K_g=1.0261249441135716,S_h=-0.06925084366478959,B_h=-0.1271687981260474,E_h=0.08563441893638954,L_h=0.1567325382022723,A_h=0.11946448599609145,K_h=-0.041519718272188866,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.155, MAE_h(kcal/mol): 0.10300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.155, MAE_h(kcal/mol): 0.10300000000000001)"""), +) + +entry( + index = 1298, + label = "O + C[C]=O <=> CC=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4542685277767557,B_g=-2.3668365248180656,E_g=-0.06668518310771578,L_g=0.36178746038234627,A_g=0.655255045359184,K_g=-0.3077839708853096,S_h=-0.09133018537309343,B_h=-5.031971406919003,E_h=0.25534919955745533,L_h=0.45890137769695755,A_h=1.1814500342388206,K_h=-1.8327173100464385,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.726, MAE_h(kcal/mol): 0.5429999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.726, MAE_h(kcal/mol): 0.5429999999999999)"""), +) + +entry( + index = 1299, + label = "O + [CH2]C=O <=> CC=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.44738522702506334,B_g=-3.060935671011348,E_g=-0.05376158435879823,L_g=0.4486020831749898,A_g=-1.0285439954959557,K_g=-0.7134222354174147,S_h=0.4138703696909447,B_h=-7.239553715730129,E_h=0.07847256075278634,L_h=0.6746514391706621,A_h=-0.717028821114787,K_h=-3.050680359241787,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.319, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.031, MAE_h(kcal/mol): 0.7659999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.319, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.031, MAE_h(kcal/mol): 0.7659999999999999)"""), +) + +entry( + index = 1300, + label = "OO + C[C]=O <=> CC=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16066166408396246,B_g=-2.488236251920065,E_g=-0.05939137666689164,L_g=0.2964657425992469,A_g=0.6265636298723642,K_g=-0.29755798095068686,S_h=0.5690121983478312,B_h=-5.307516020289997,E_h=-0.08139741378785051,L_h=0.4208489664061856,A_h=1.6005690123836651,K_h=-1.9949476922995832,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7190000000000001, MAE_h(kcal/mol): 0.565)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7190000000000001, MAE_h(kcal/mol): 0.565)"""), +) + +entry( + index = 1301, + label = "[O]O + C[C]=O <=> CC=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3573012196368343,B_g=-4.627652624959107,E_g=0.40902493646744253,L_g=0.45193011144045125,A_g=0.6356167464094675,K_g=-1.183891076997408,S_h=0.1561241101273091,B_h=-7.831744824596439,E_h=0.49592752476489993,L_h=0.590409807393827,A_h=1.913880149154785,K_h=-3.209054920200586,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.568, MAE_g(kcal/mol): 0.44299999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.161, MAE_h(kcal/mol): 0.9259999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.568, MAE_g(kcal/mol): 0.44299999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.161, MAE_h(kcal/mol): 0.9259999999999999)"""), +) + +entry( + index = 1302, + label = "[OH] + C[C]=O <=> CC=O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07716773909804595,B_g=-2.7705248873267947,E_g=0.1892797749834373,L_g=0.2725244643723809,A_g=0.9416487376572326,K_g=0.26464422123279707,S_h=0.6335422265876051,B_h=-5.7185568329094245,E_h=0.1829389281780977,L_h=0.42560643412487387,A_h=2.112147066546715,K_h=-1.4425756352790593,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.826, MAE_h(kcal/mol): 0.6409999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.826, MAE_h(kcal/mol): 0.6409999999999999)"""), +) + +entry( + index = 1303, + label = "CCC(C)(O)OO + [O]O <=> CCC(C)(O)O[O] + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8312373681982445,B_g=-5.773652560757902,E_g=0.009852136539163461,L_g=0.7676383082177518,A_g=0.6490901295634725,K_g=-2.481726804563831,S_h=-0.5283354828301094,B_h=-10.035691225875256,E_h=0.016112348298423576,L_h=1.1061002489069298,A_h=2.3896195905648816,K_h=-5.272667019466199,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.639, MAE_g(kcal/mol): 0.493, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3630000000000002, MAE_h(kcal/mol): 1.031)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.639, MAE_g(kcal/mol): 0.493, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3630000000000002, MAE_h(kcal/mol): 1.031)"""), +) + +entry( + index = 1304, + label = "CCC(C)(O)OO + [O][O] <=> CCC(C)(O)O[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6964595539057895,B_g=-2.6078180252559076,E_g=-0.37388271729426564,L_g=0.5418748401127248,A_g=0.24643536173630748,K_g=-0.8750002068431894,S_h=-0.3384985929828505,B_h=-5.8903241419761505,E_h=-0.45640902172722864,L_h=0.9413701802253217,A_h=1.4441003706958346,K_h=-3.2288838110773996,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.87, MAE_h(kcal/mol): 0.6409999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.87, MAE_h(kcal/mol): 0.6409999999999999)"""), +) + +entry( + index = 1305, + label = "COO + [CH2]CC(C)=O <=> CCC(C)=O + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7133855831237422,B_g=-2.6941048550196673,E_g=1.154312676003714,L_g=0.18842944177023568,A_g=-0.06350376401694424,K_g=-0.9804708471151267,S_h=-0.15558165618095632,B_h=-5.437990855305302,E_h=1.1540561099480067,L_h=0.3777458690473455,A_h=0.9604367033937474,K_h=-3.082054722625432,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.649, MAE_g(kcal/mol): 0.469, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.965, MAE_h(kcal/mol): 0.7190000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.649, MAE_g(kcal/mol): 0.469, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.965, MAE_h(kcal/mol): 0.7190000000000001)"""), +) + +entry( + index = 1306, + label = "CC + C[CH]C(C)=O <=> CCC(C)=O + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07221967945226072,B_g=-0.12362085609855104,E_g=-0.2613455148022736,L_g=0.07828929928442392,A_g=0.42681595981606585,K_g=-0.2595275610361184,S_h=0.011252254157452315,B_h=-0.08213045966130017,E_h=-0.10866672028017793,L_h=0.11771983681728126,A_h=0.5284087874174545,K_h=-1.425554310097558,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.083, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14800000000000002, MAE_h(kcal/mol): 0.10300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.083, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14800000000000002, MAE_h(kcal/mol): 0.10300000000000001)"""), +) + +entry( + index = 1307, + label = "CC + [CH2]C(=O)CC <=> CCC(C)=O + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04822708801425328,B_g=-0.17461885751444403,E_g=-0.0319094868712638,L_g=0.007696981671221454,A_g=0.6046455582562194,K_g=0.32304598597053164,S_h=0.23884100648736895,B_h=-0.3188236417394616,E_h=0.12254327866458004,L_h=0.04474512011536738,A_h=0.9553493650320068,K_h=-0.6637583774912001,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.098, MAE_g(kcal/mol): 0.071, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.128)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.098, MAE_g(kcal/mol): 0.071, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.128)"""), +) + +entry( + index = 1308, + label = "CC + [CH2]CC(C)=O <=> CCC(C)=O + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1471369677188162,B_g=0.20559737612642676,E_g=-0.21690094349502054,L_g=0.08930697876237234,A_g=0.21915872478524548,K_g=0.08651407398452914,S_h=-0.11569663020656018,B_h=0.3499927522785412,E_h=-0.06914821724250664,L_h=0.1397551957731781,A_h=0.48413281666109487,K_h=-0.9485833516200664,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.067, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.12)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.067, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.12)"""), +) + +entry( + index = 1309, + label = "CO + C[CH]C(C)=O <=> CCC(C)=O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6848700986465504,B_g=-2.103211237349364,E_g=-0.6963276056485687,L_g=0.5766578668079113,A_g=-1.1922258085785307,K_g=-2.019907904290544,S_h=-0.22854171196540118,B_h=-4.128734273030532,E_h=-0.4134232117081405,L_h=0.6873404632400758,A_h=-1.7924804220527866,K_h=-4.070625726642178,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.324, MAE_g(kcal/mol): 0.262, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7290000000000001, MAE_h(kcal/mol): 0.6)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.324, MAE_g(kcal/mol): 0.262, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7290000000000001, MAE_h(kcal/mol): 0.6)"""), +) + +entry( + index = 1310, + label = "CO + [CH2]C(=O)CC <=> CCC(C)=O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.414581424188191,B_g=-2.0764917152621236,E_g=-0.2574090584618489,L_g=0.4008588054372133,A_g=-1.060255559981388,K_g=-1.1240891946413845,S_h=0.10707601073479216,B_h=-4.225789546675268,E_h=0.07570164735114662,L_h=0.5418015355253799,A_h=-1.5021282820381097,K_h=-3.0730455888407353,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.25, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.722, MAE_h(kcal/mol): 0.588)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.25, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.722, MAE_h(kcal/mol): 0.588)"""), +) + +entry( + index = 1311, + label = "CO + [CH2]CC(C)=O <=> CCC(C)=O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34648146254471734,B_g=-2.0327875202870547,E_g=-0.23041830940143232,L_g=0.385178954204125,A_g=-0.07387636312625695,K_g=-1.08585352188225,S_h=0.1597306958246814,B_h=-4.294585901898519,E_h=-0.09910047163165983,L_h=0.5398589639607382,A_h=0.46442854358276797,K_h=-2.969334258665078,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.231, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.591, MAE_h(kcal/mol): 0.447)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.231, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.591, MAE_h(kcal/mol): 0.447)"""), +) + +entry( + index = 1312, + label = "C + C[CH]C(C)=O <=> CCC(C)=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2066309708079908,B_g=-0.03605119605625439,E_g=-0.26929173207046786,L_g=0.13337769667416605,A_g=-0.1727495905371474,K_g=-0.15849917875728595,S_h=-0.1850720916698362,B_h=0.11895868434341118,E_h=-0.08694657104986443,L_h=0.19823759555699216,A_h=-0.40730227866483587,K_h=-1.4476703040995345,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.316, MAE_h(kcal/mol): 0.19899999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.316, MAE_h(kcal/mol): 0.19899999999999998)"""), +) + +entry( + index = 1313, + label = "C + [CH2]C(=O)CC <=> CCC(C)=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.021133712531553762,B_g=-0.08339862902236808,E_g=-0.0012828302785369088,L_g=0.02331818923443376,A_g=0.4104543759206694,K_g=0.5600470473155419,S_h=0.09599968758696775,B_h=-0.07614147487521641,E_h=0.18044657220836885,L_h=0.11997028764877171,A_h=0.5830573572831268,K_h=-0.6144317206667723,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.321, MAE_h(kcal/mol): 0.207)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.321, MAE_h(kcal/mol): 0.207)"""), +) + +entry( + index = 1314, + label = "C + [CH2]CC(C)=O <=> CCC(C)=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.001590709545385767,B_g=0.09721654373689421,E_g=-0.05634190583334103,L_g=0.03731203495858781,A_g=0.19069455351919512,K_g=0.46708216964465576,S_h=0.06073285061530451,B_h=0.18535797956048156,E_h=0.09909314117292534,L_h=0.10575652816258277,A_h=0.35081376365680483,K_h=-0.6372441082485258,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23399999999999999, MAE_h(kcal/mol): 0.152)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23399999999999999, MAE_h(kcal/mol): 0.152)"""), +) + +entry( + index = 1315, + label = "C=C + C[CH]C(C)=O <=> CCC(C)=O + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.37792913051570787,B_g=-0.05587275647433326,E_g=-0.5225957336409988,L_g=0.2334457888587794,A_g=0.047765269113979984,K_g=-0.7167209418479381,S_h=-0.3826646068581926,B_h=0.18842944177023568,E_h=-0.3806194088712681,L_h=0.2688592350051326,A_h=-0.09590439162341931,K_h=-1.9326094712214237,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10800000000000001, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.212, MAE_h(kcal/mol): 0.159)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10800000000000001, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.212, MAE_h(kcal/mol): 0.159)"""), +) + +entry( + index = 1316, + label = "C=C + [CH2]C(=O)CC <=> CCC(C)=O + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13050415685024336,B_g=-0.09126421124448295,E_g=-0.24050502062009968,L_g=0.11506621075539347,A_g=0.5758661772645857,K_g=0.030531360629178432,S_h=-0.08601560279058337,B_h=0.011846021314946541,E_h=-0.0991591153015358,L_h=0.19238788948686386,A_h=0.7744629652995682,K_h=-1.1014893903629315,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19899999999999998, MAE_h(kcal/mol): 0.128)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19899999999999998, MAE_h(kcal/mol): 0.128)"""), +) + +entry( + index = 1317, + label = "C=C + [CH2]CC(C)=O <=> CCC(C)=O + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12116515242249468,B_g=0.011222932322514327,E_g=-0.2352270903312621,L_g=0.11527879405869387,A_g=0.3645950260776585,K_g=-0.005233947536430588,S_h=-0.07886840552444917,B_h=0.13576742622161192,E_h=-0.08226240791852109,L_h=0.15079486662733002,A_h=0.6249582594095096,K_h=-1.038747994054375,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14, MAE_h(kcal/mol): 0.099)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14, MAE_h(kcal/mol): 0.099)"""), +) + +entry( + index = 1318, + label = "[H][H] + C[CH]C(C)=O <=> CCC(C)=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.46428926486681255,B_g=-0.004926068269581731,E_g=-0.4335526513930682,L_g=0.2653772671062467,A_g=-0.5624587682391913,K_g=0.11737530525675992,S_h=-0.4412276416880862,B_h=0.24184649456851254,E_h=-0.21127115118692713,L_h=0.24484465219092166,A_h=-0.9733822935188685,K_h=-1.0918791589620065,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.237, MAE_h(kcal/mol): 0.17800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.237, MAE_h(kcal/mol): 0.17800000000000002)"""), +) + +entry( + index = 1319, + label = "[H][H] + [CH2]C(=O)CC <=> CCC(C)=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.18269702303985932,B_g=-0.07861916992747627,E_g=-0.13904414127593193,L_g=0.1371895352161043,A_g=0.06652391301555684,K_g=0.9686907999287907,S_h=-0.08831003637448082,B_h=-0.020510623539121548,E_h=0.058966210060290826,L_h=0.16149000592096058,A_h=0.03833096872268284,K_h=-0.10544864889573391,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16699999999999998, MAE_h(kcal/mol): 0.10800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16699999999999998, MAE_h(kcal/mol): 0.10800000000000001)"""), +) + +entry( + index = 1320, + label = "[H][H] + [CH2]CC(C)=O <=> CCC(C)=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.014228420403657944,B_g=0.057676049323019424,E_g=-0.06868639834223335,L_g=0.07041638660357456,A_g=0.22602736461946885,K_g=1.26002522141389,S_h=0.11975770434547132,B_h=0.08891846444944403,E_h=0.10193002870317554,L_h=0.10560991898789283,A_h=0.3333965937036409,K_h=0.22013367579693358,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.166, MAE_h(kcal/mol): 0.10400000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.166, MAE_h(kcal/mol): 0.10400000000000001)"""), +) + +entry( + index = 1321, + label = "O + C[CH]C(C)=O <=> CCC(C)=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6502410115847883,B_g=-3.0432032913326,E_g=-0.11634171057519588,L_g=0.5011028286314545,A_g=-1.5226462360359658,K_g=-1.2826470170685464,S_h=0.13615594053454028,B_h=-7.231607498461935,E_h=0.07726303506159439,L_h=0.6964742148232586,A_h=-1.5218472160339058,K_h=-3.749588286364898,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.441, MAE_g(kcal/mol): 0.353, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.055, MAE_h(kcal/mol): 0.789)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.441, MAE_g(kcal/mol): 0.353, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.055, MAE_h(kcal/mol): 0.789)"""), +) + +entry( + index = 1322, + label = "O + [CH2]C(=O)CC <=> CCC(C)=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.487262922540725,B_g=-3.060591139450826,E_g=0.16371113491751307,L_g=0.4067671551772175,A_g=-1.393461561757932,K_g=-0.5328437149518249,S_h=0.34962622934181636,B_h=-7.307690329667276,E_h=0.3497288557640993,L_h=0.6325599451171825,A_h=-1.2459507406436565,K_h=-2.843147742009453,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47200000000000003, MAE_g(kcal/mol): 0.369, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.075, MAE_h(kcal/mol): 0.813)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47200000000000003, MAE_g(kcal/mol): 0.369, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.075, MAE_h(kcal/mol): 0.813)"""), +) + +entry( + index = 1323, + label = "O + [CH2]CC(C)=O <=> CCC(C)=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.32240090560189594,B_g=-2.82397126196001,E_g=0.6195703722396545,L_g=0.235476325928235,A_g=-0.9826113410655997,K_g=-0.056085339777633664,S_h=0.5778380706641653,B_h=-7.323912634846717,E_h=0.7121760574325503,L_h=0.462288049632295,A_h=-0.22403347984368577,K_h=-2.3137273512866376,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.536, MAE_g(kcal/mol): 0.423, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.141, MAE_h(kcal/mol): 0.883)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.536, MAE_g(kcal/mol): 0.423, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.141, MAE_h(kcal/mol): 0.883)"""), +) + +entry( + index = 1324, + label = "OO + [CH2]C(=O)CC <=> CCC(C)=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4828426559238235,B_g=-2.9705804366499424,E_g=-0.06811462256094261,L_g=0.35511674293395434,A_g=-1.2922132657170644,K_g=-1.131060460897891,S_h=0.2651500228854773,B_h=-5.685254558878608,E_h=0.07793743726516808,L_h=0.46221474504495,A_h=-0.5711600227570388,K_h=-3.378388516967458,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.49, MAE_g(kcal/mol): 0.371, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.948, MAE_h(kcal/mol): 0.768)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.49, MAE_g(kcal/mol): 0.371, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.948, MAE_h(kcal/mol): 0.768)"""), +) + +entry( + index = 1325, + label = "[O]O + C[CH]C(C)=O <=> CCC(C)=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.159641919503693,B_g=-4.865181479333001,E_g=-0.1310905935490031,L_g=0.769294991891748,A_g=0.08202050278028271,K_g=-2.8775349239329766,S_h=-0.7792131025595219,B_h=-7.880660975731735,E_h=-0.0870345365546784,L_h=0.8975340369930318,A_h=0.9436572833504846,K_h=-5.213517547937546,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5760000000000001, MAE_g(kcal/mol): 0.455, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.198, MAE_h(kcal/mol): 0.973)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5760000000000001, MAE_g(kcal/mol): 0.455, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.198, MAE_h(kcal/mol): 0.973)"""), +) + +entry( + index = 1326, + label = "[O]O + [CH2]C(=O)CC <=> CCC(C)=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7565180023175205,B_g=-4.788695472897263,E_g=0.12364284747475454,L_g=0.6123058876337684,A_g=0.587961434176505,K_g=-2.1568921866620827,S_h=-0.3127833437422363,B_h=-7.881995119221414,E_h=0.17253700723384696,L_h=0.7751593588793453,A_h=1.621262897391149,K_h=-4.4119245548616055,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.456, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.171, MAE_h(kcal/mol): 0.9359999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.456, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.171, MAE_h(kcal/mol): 0.9359999999999999)"""), +) + +entry( + index = 1327, + label = "[O]O + [CH2]CC(C)=O <=> CCC(C)=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6510546925043175,B_g=-4.8161773626928905,E_g=0.21091928916767133,L_g=0.5721349737687269,A_g=0.769309652809217,K_g=-1.9004434182944527,S_h=-0.1947189753644338,B_h=-7.985317935084144,E_h=0.2382545697886092,L_h=0.7407648464970871,A_h=1.9989647836860873,K_h=-4.098576765796813,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.584, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.181, MAE_h(kcal/mol): 0.9470000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.584, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.181, MAE_h(kcal/mol): 0.9470000000000001)"""), +) + +entry( + index = 1328, + label = "[OH] + C[CH]C(C)=O <=> CCC(C)=O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6535397180153119,B_g=-2.7717637348529247,E_g=-0.329929286722224,L_g=0.5535009476656365,A_g=-0.653158534161118,K_g=-1.5304971573406119,S_h=-0.22748612590763367,B_h=-5.224931072187157,E_h=-0.09169670830981826,L_h=0.6996483034552956,A_h=-0.6509667269995034,K_h=-3.722194362074084,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.807, MAE_h(kcal/mol): 0.608)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.807, MAE_h(kcal/mol): 0.608)"""), +) + +entry( + index = 1329, + label = "[OH] + [CH2]C(=O)CC <=> CCC(C)=O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5776108264433958,B_g=-2.7156930559927597,E_g=-0.12634778674778377,L_g=0.48186770491213543,A_g=-0.26911580106084,K_g=-1.0410644190144758,S_h=-0.12658969188602218,B_h=-5.229930445044084,E_h=0.11517616763641093,L_h=0.6313797412609286,A_h=0.10276570099890815,K_h=-3.0991053696418716,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.325, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.777, MAE_h(kcal/mol): 0.578)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.325, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.777, MAE_h(kcal/mol): 0.578)"""), +) + +entry( + index = 1330, + label = "[OH] + [CH2]CC(C)=O <=> CCC(C)=O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2103255220101771,B_g=-2.543713163622735,E_g=0.3481674680536516,L_g=0.17335801861211061,A_g=0.4499875398758097,K_g=1.2342146762097272,S_h=0.8173828011900459,B_h=-5.308454319008011,E_h=0.4377236824129968,L_h=0.33593293242577665,A_h=1.2170833941472086,K_h=-0.6316802900690429,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.264, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.77, MAE_h(kcal/mol): 0.588)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.264, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.77, MAE_h(kcal/mol): 0.588)"""), +) + +entry( + index = 1331, + label = "CC + CCC(C)[O] <=> CCC(C)O + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06617205099630101,B_g=-0.036212466148413315,E_g=-0.025224108505402878,L_g=0.028302901173891462,A_g=0.43331074625482985,K_g=0.42680129889859686,S_h=0.07017448146533616,B_h=-0.044173344334076645,E_h=0.2053261491532504,L_h=0.04110921258305705,A_h=0.6876336815894557,K_h=-0.4892128245641011,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16899999999999998, MAE_h(kcal/mol): 0.115)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16899999999999998, MAE_h(kcal/mol): 0.115)"""), +) + +entry( + index = 1332, + label = "CC + CC[C](C)O <=> CCC(C)O + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.45713473714194386,B_g=-1.1191924482067408,E_g=-0.04671701351494697,L_g=0.015833790866512706,A_g=0.4121110595946656,K_g=-0.13114190676014456,S_h=1.1795587758853205,B_h=-1.837980579417807,E_h=0.2610742878290972,L_h=-0.025964484837587034,A_h=0.9604220424762784,K_h=-1.4580575641263163,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24600000000000002, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49, MAE_h(kcal/mol): 0.385)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24600000000000002, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49, MAE_h(kcal/mol): 0.385)"""), +) + +entry( + index = 1333, + label = "CO + CCC(C)[O] <=> CCC(C)O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.43132419193778126,B_g=-2.164589168333304,E_g=-0.28381337082350566,L_g=0.42772493669914335,A_g=-0.6419869150497451,K_g=-1.0568908794222538,S_h=0.121568327652892,B_h=-4.349454385526226,E_h=-0.026140415847214958,L_h=0.5247582189676753,A_h=-0.6369582203578805,K_h=-2.9429079549272177,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.526)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.526)"""), +) + +entry( + index = 1334, + label = "CO + CC[C](C)O <=> CCC(C)O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1579787161871367,B_g=-1.6335194243952273,E_g=-0.06471328970813618,L_g=0.19339216233348988,A_g=-1.3337109926130497,K_g=-0.3478156060343957,S_h=0.927867475236379,B_h=-4.584703467233691,E_h=0.4511457523558601,L_h=0.23755817620883202,A_h=-0.6625341908825392,K_h=-2.435896776555759,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8290000000000001, MAE_g(kcal/mol): 0.5920000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.06, MAE_h(kcal/mol): 0.8220000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8290000000000001, MAE_g(kcal/mol): 0.5920000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.06, MAE_h(kcal/mol): 0.8220000000000001)"""), +) + +entry( + index = 1335, + label = "CO + [CH2]C(O)CC <=> CCC(C)O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2838720144933817,B_g=-3.759674997583566,E_g=-0.03676225055350056,L_g=0.41865715924457103,A_g=-0.3699242695776375,K_g=-0.8794937780474357,S_h=0.8763856635440092,B_h=-8.46722229228995,E_h=0.010717130669834062,L_h=0.7092731957736897,A_h=0.46843830451053764,K_h=-3.435272876747152,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.498, MAE_g(kcal/mol): 0.385, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.111, MAE_h(kcal/mol): 0.846)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.498, MAE_g(kcal/mol): 0.385, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.111, MAE_h(kcal/mol): 0.846)"""), +) + +entry( + index = 1336, + label = "CO + CCC(C)[O] <=> CCC(C)O + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9334166324983928,B_g=3.569801455442634,E_g=-0.2628409283841109,L_g=-0.026360329609249854,A_g=-1.3956826907544844,K_g=1.0834344704998662,S_h=-0.9154496781401416,B_h=4.417525025334761,E_h=0.23115135527488198,L_h=-0.04454719772953598,A_h=-1.4736494498545905,K_h=0.24026311548186127,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.765, MAE_g(kcal/mol): 0.414, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.557)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.765, MAE_g(kcal/mol): 0.414, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.557)"""), +) + +entry( + index = 1337, + label = "CO + CC[C](C)O <=> CCC(C)O + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.29701552700433415,B_g=-1.4868662669528878,E_g=0.027525872548034815,L_g=0.3613769546932145,A_g=-0.7798288610932197,K_g=-1.144995662952169,S_h=0.27456966235930547,B_h=-3.7068810337777207,E_h=0.2913564128613027,L_h=0.4712751920407879,A_h=-0.5546371687694834,K_h=-3.1456611130646595,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.479, MAE_g(kcal/mol): 0.34, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.86, MAE_h(kcal/mol): 0.638)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.479, MAE_g(kcal/mol): 0.34, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.86, MAE_h(kcal/mol): 0.638)"""), +) + +entry( + index = 1338, + label = "CO + [CH2]C(O)CC <=> CCC(C)O + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1877843614016,B_g=0.5486921667358067,E_g=-0.2957107053495937,L_g=-0.031000509988186212,A_g=-0.01935241105907108,K_g=0.7219182370906964,S_h=0.9302058915726834,B_h=0.22560952847160254,E_h=0.04830039260159825,L_h=-0.10227456026369687,A_h=-0.12330564637296768,K_h=-0.3252817758845531,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.385, MAE_h(kcal/mol): 0.294)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.385, MAE_h(kcal/mol): 0.294)"""), +) + +entry( + index = 1339, + label = "CO + [CH2]CC(C)O <=> CCC(C)O + [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3448321093294556,B_g=2.3173559283602136,E_g=-0.8831809987908875,L_g=0.05361497518410829,A_g=-2.4475668668610773,K_g=0.7484618281683085,S_h=0.07784947176035413,B_h=3.0748122293957496,E_h=-0.4093181548168224,L_h=-0.08169796259596485,A_h=-3.360905372885684,K_h=-0.043865465067227785,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.255, MAE_g(kcal/mol): 0.715, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.182, MAE_h(kcal/mol): 0.745)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.255, MAE_g(kcal/mol): 0.715, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.182, MAE_h(kcal/mol): 0.745)"""), +) + +entry( + index = 1340, + label = "C + CCC(C)[O] <=> CCC(C)O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09120556757460697,B_g=-0.10933379202501713,E_g=-0.12246997407723506,L_g=0.05052885205688521,A_g=0.7879803312059799,K_g=0.7214637486491575,S_h=0.1349610757608173,B_h=-0.27344810217292753,E_h=-0.10890862541841632,L_h=0.10934112248375161,A_h=1.4618987245031922,K_h=-0.27145421739714437,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.11800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.11800000000000001)"""), +) + +entry( + index = 1341, + label = "C + CC[C](C)O <=> CCC(C)O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3101223872216141,B_g=-0.9666969151530076,E_g=-0.13402277704280174,L_g=0.07570897780988112,A_g=0.4095014162851848,K_g=0.09254704152301986,S_h=0.7332804481291662,B_h=-1.415145058694573,E_h=0.1972992968389766,L_h=0.10273637916397016,A_h=0.7769113385168899,K_h=-1.2943977424199444,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.126, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.409, MAE_h(kcal/mol): 0.32299999999999995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.126, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.409, MAE_h(kcal/mol): 0.32299999999999995)"""), +) + +entry( + index = 1342, + label = "C + C[CH]C(C)O <=> CCC(C)O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0813827528703815,B_g=0.7122713533960988,E_g=-0.11531544635236635,L_g=0.04459851094067745,A_g=-0.7255614750817411,K_g=0.4584982024665602,S_h=-0.2189534719406796,B_h=1.3867981747682745,E_h=0.2752220731866757,L_h=0.0742135642280438,A_h=-1.4954062513785764,K_h=-0.5802644525052837,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48100000000000004, MAE_h(kcal/mol): 0.301)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48100000000000004, MAE_h(kcal/mol): 0.301)"""), +) + +entry( + index = 1343, + label = "C + [CH2]C(O)CC <=> CCC(C)O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05384221940487769,B_g=-0.0049993728569266965,E_g=-0.04684163131343341,L_g=0.03462908706176204,A_g=0.2827357933895347,K_g=0.6379844845807101,S_h=0.16655535290649776,B_h=0.01568718169182277,E_h=0.1751319896258588,L_h=0.11756589718385682,A_h=0.13359027997746645,K_h=-0.5091370114044629,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.18)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.18)"""), +) + +entry( + index = 1344, + label = "C + [CH2]CC(C)O <=> CCC(C)O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20533347961198486,B_g=0.6270107878551686,E_g=-0.1625236006025246,L_g=-0.027415915667017367,A_g=-0.2619099601248298,K_g=0.6466051040524781,S_h=0.2274641345314302,B_h=1.6978661911666386,E_h=0.23614339767307418,L_h=-0.0898494327087251,A_h=-0.6820552024925036,K_h=-0.1371528829224318,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.40700000000000003, MAE_h(kcal/mol): 0.26899999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.40700000000000003, MAE_h(kcal/mol): 0.26899999999999996)"""), +) + +entry( + index = 1345, + label = "C=O + CC[C](C)O <=> CCC(C)O + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9326835866249432,B_g=-2.2082200587210283,E_g=-0.28280909797687964,L_g=0.5363989874380558,A_g=0.37700549271516126,K_g=-1.6413556847824042,S_h=-0.7851214522995262,B_h=-4.0789604582233006,E_h=-0.12365750839222352,L_h=0.6964155711533825,A_h=1.4309495277261475,K_h=-3.65308279712525,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5920000000000001, MAE_h(kcal/mol): 0.439)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5920000000000001, MAE_h(kcal/mol): 0.439)"""), +) + +entry( + index = 1346, + label = "C=O + C[CH]C(C)O <=> CCC(C)O + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4944834243942042,B_g=0.6524914624162789,E_g=-0.26583175554778554,L_g=0.16912101346357156,A_g=0.2706991801474913,K_g=-0.08004860938070311,S_h=-0.7458375239413588,B_h=1.3284110709480088,E_h=-0.03075860484994783,L_h=0.20261387942148662,A_h=0.6157878555326542,K_h=-1.1375259255017167,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27399999999999997, MAE_h(kcal/mol): 0.191)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27399999999999997, MAE_h(kcal/mol): 0.191)"""), +) + +entry( + index = 1347, + label = "C=O + [CH2]C(O)CC <=> CCC(C)O + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.19924186840361818,B_g=0.24061497750111716,E_g=-0.20418259759066892,L_g=0.10881332945486787,A_g=0.6193944412300266,K_g=0.33685657022632326,S_h=-0.14078145999600764,B_h=0.4197493975960111,E_h=-0.029380478607862463,L_h=0.13584806126769142,A_h=1.1338093829233271,K_h=-0.6549838183860077,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10099999999999999, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17600000000000002, MAE_h(kcal/mol): 0.13)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10099999999999999, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17600000000000002, MAE_h(kcal/mol): 0.13)"""), +) + +entry( + index = 1348, + label = "C=O + [CH2]CC(C)O <=> CCC(C)O + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7317557127123908,B_g=-0.5334448125680538,E_g=-0.1853873013954196,L_g=0.2938707602072351,A_g=0.4476784453744433,K_g=-0.3269237986410804,S_h=-0.8564248244099748,B_h=-1.1270213781351832,E_h=-0.10162947989506117,L_h=0.4171104324515923,A_h=1.5039169139693271,K_h=-1.717093984427223,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.102, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.239, MAE_h(kcal/mol): 0.17600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.102, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.239, MAE_h(kcal/mol): 0.17600000000000002)"""), +) + +entry( + index = 1349, + label = "[H][H] + CCC(C)[O] <=> CCC(C)O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3989895384599166,B_g=-0.03854355202598324,E_g=-0.21160835228871397,L_g=0.19155221719113122,A_g=0.0848500598517984,K_g=0.6321494394280507,S_h=-0.30638385326702083,B_h=0.058387103820265594,E_h=-0.02979098429699427,L_h=0.17217048429712217,A_h=0.24705845072873966,K_h=-0.4589746822843025,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.092)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.092)"""), +) + +entry( + index = 1350, + label = "[H][H] + CC[C](C)O <=> CCC(C)O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.038844100834097596,B_g=0.4483235257430789,E_g=-0.0950467279514832,L_g=0.07801074185251305,A_g=-0.2044684854813143,K_g=1.0922090296050586,S_h=-0.10280235329258063,B_h=0.7650653172019434,E_h=0.32638134469472757,L_h=0.07776883671427466,A_h=-0.2918695449727175,K_h=0.047457389847131125,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.32899999999999996, MAE_h(kcal/mol): 0.21100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.32899999999999996, MAE_h(kcal/mol): 0.21100000000000002)"""), +) + +entry( + index = 1351, + label = "[H][H] + C[CH]C(C)O <=> CCC(C)O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.13658843759987555,B_g=-0.6377352489837371,E_g=-0.174706823019258,L_g=0.1403489629306723,A_g=0.1833934166196365,K_g=0.8468878975963947,S_h=0.5293470861354701,B_h=-1.1750285523874016,E_h=0.007931556350725346,L_h=0.20079592565533147,A_h=0.13383218511570483,K_h=-0.441564842789873,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.109, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.231)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.109, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.231)"""), +) + +entry( + index = 1352, + label = "[H][H] + [CH2]C(O)CC <=> CCC(C)O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.021316973999916177,B_g=0.2424475921847413,E_g=-0.07446279982501668,L_g=0.037656566519109154,A_g=0.2861591176185446,K_g=1.43535513342558,S_h=0.25091427202308486,B_h=0.310342300983649,E_h=0.07370043211662904,L_h=0.04654841296405355,A_h=0.40483191407131053,K_h=0.44090510150376827,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.146, MAE_h(kcal/mol): 0.105)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.146, MAE_h(kcal/mol): 0.105)"""), +) + +entry( + index = 1353, + label = "O + CCC(C)[O] <=> CCC(C)O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8483100065908872,B_g=-2.036269488185941,E_g=-0.5226910296045472,L_g=0.5038957334092978,A_g=-1.5300353384403385,K_g=-1.0718303543231582,S_h=-0.4126828353759563,B_h=-4.290708089227969,E_h=-0.22695100242001542,L_h=0.486053396849533,A_h=-1.8344106460141072,K_h=-2.850991332855364,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.331, MAE_g(kcal/mol): 0.287, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7120000000000001, MAE_h(kcal/mol): 0.596)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.331, MAE_g(kcal/mol): 0.287, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7120000000000001, MAE_h(kcal/mol): 0.596)"""), +) + +entry( + index = 1354, + label = "O + CC[C](C)O <=> CCC(C)O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.36348812680874953,B_g=-4.024157948724204,E_g=0.03410129403287829,L_g=0.3228993767958417,A_g=0.21881419322472417,K_g=-0.9660371738669028,S_h=1.726564937112193,B_h=-8.348908688315175,E_h=0.599074409618002,L_h=0.3258902039595163,A_h=0.8352104768323416,K_h=-3.1693898079882254,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.45299999999999996, MAE_g(kcal/mol): 0.36, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.178, MAE_h(kcal/mol): 0.9520000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.45299999999999996, MAE_g(kcal/mol): 0.36, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.178, MAE_h(kcal/mol): 0.9520000000000001)"""), +) + +entry( + index = 1355, + label = "O + C[CH]C(C)O <=> CCC(C)O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3073074910675674,B_g=-3.119293452996675,E_g=-0.15728232260735953,L_g=0.41733767667236166,A_g=-0.932192445889732,K_g=-0.7180257635026787,S_h=0.6355800941157951,B_h=-7.438201816976254,E_h=-0.05518369335329057,L_h=0.5723255656958238,A_h=-0.559797811718569,K_h=-2.8965574643489953,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.29100000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.978, MAE_h(kcal/mol): 0.7490000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.29100000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.978, MAE_h(kcal/mol): 0.7490000000000001)"""), +) + +entry( + index = 1356, + label = "O + [CH2]C(O)CC <=> CCC(C)O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10753049917633097,B_g=-1.028771239716725,E_g=0.6757216861458986,L_g=-0.05692101207336627,A_g=-1.0592586175934964,K_g=0.9968177700930541,S_h=0.9660664957018408,B_h=-3.5794410086784967,E_h=0.921123453200642,L_h=-0.07554770771772218,A_h=-1.4981038601928713,K_h=-0.32816997662594477,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.255, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.615, MAE_h(kcal/mol): 0.489)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.255, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.615, MAE_h(kcal/mol): 0.489)"""), +) + +entry( + index = 1357, + label = "O + [CH2]CC(C)O <=> CCC(C)O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0003665229367248311,B_g=-0.7903334084597533,E_g=0.4462416754624819,L_g=-0.021998706662224365,A_g=-1.353686492664553,K_g=0.7609969126042978,S_h=0.7417837802611823,B_h=-2.8006310813493727,E_h=0.7245938545287877,L_h=-0.043689534057599864,A_h=-1.7119186805606688,K_h=-0.5075169800241391,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.255, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.55, MAE_h(kcal/mol): 0.461)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.255, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.55, MAE_h(kcal/mol): 0.461)"""), +) + +entry( + index = 1358, + label = "OO + CCC(C)[O] <=> CCC(C)O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16161462371944701,B_g=-1.946793908872675,E_g=-0.43372858240269613,L_g=0.3464228188748414,A_g=-0.36595116094354035,K_g=-0.9251185532109428,S_h=0.5154925191272715,B_h=-4.257801659968814,E_h=-0.30905214024637756,L_h=0.40512513242069037,A_h=0.5776621396545373,K_h=-2.9113503300752095,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22699999999999998, MAE_g(kcal/mol): 0.19, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.647, MAE_h(kcal/mol): 0.52)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22699999999999998, MAE_g(kcal/mol): 0.19, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.647, MAE_h(kcal/mol): 0.52)"""), +) + +entry( + index = 1359, + label = "OO + [CH2]CC(C)O <=> CCC(C)O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.680617621764368,B_g=0.7040759005309315,E_g=1.095815615302431,L_g=0.3697849908616821,A_g=-1.5098032723331276,K_g=0.09948898594458816,S_h=-1.7712367526402153,B_h=-0.20974641577015185,E_h=1.2552530927777326,L_h=0.4553607661281956,A_h=-1.2140412537723924,K_h=-1.3219675977203864,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.412, MAE_g(kcal/mol): 0.948, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.489, MAE_h(kcal/mol): 0.997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.412, MAE_g(kcal/mol): 0.948, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.489, MAE_h(kcal/mol): 0.997)"""), +) + +entry( + index = 1360, + label = "[O]O + CCC(C)[O] <=> CCC(C)O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.2267009560068682,B_g=-5.0619456526843605,E_g=0.008290748828715678,L_g=0.7582626514963305,A_g=0.8852188663190775,K_g=-2.533091328916449,S_h=-0.7643982454571042,B_h=-8.25609041981898,E_h=0.0013707957833508683,L_h=0.8654779409470782,A_h=2.549804774831101,K_h=-4.622286729165456,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.585, MAE_g(kcal/mol): 0.46799999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.23, MAE_h(kcal/mol): 1.004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.585, MAE_g(kcal/mol): 0.46799999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.23, MAE_h(kcal/mol): 1.004)"""), +) + +entry( + index = 1361, + label = "[O]O + CC[C](C)O <=> CCC(C)O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9071369379352224,B_g=-6.724530345961866,E_g=0.24012383676590582,L_g=0.8233351336824571,A_g=0.5461778193898743,K_g=-2.9375640505097693,S_h=-0.1913982775577068,B_h=-11.596719743845046,E_h=0.43759173415577585,L_h=1.0734650466209508,A_h=2.066031150647997,K_h=-5.9210974077435665,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.785, MAE_g(kcal/mol): 0.606, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.653, MAE_h(kcal/mol): 1.305)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.785, MAE_g(kcal/mol): 0.606, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.653, MAE_h(kcal/mol): 1.305)"""), +) + +entry( + index = 1362, + label = "[O]O + C[CH]C(C)O <=> CCC(C)O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7713475203374069,B_g=-6.308468169109307,E_g=0.29044743597822514,L_g=0.7123886407358508,A_g=1.0498829608720752,K_g=-2.312664434770136,S_h=0.04613057681618724,B_h=-11.49278116944862,E_h=0.11361477992596315,L_h=1.0496410557338367,A_h=2.9192232427560585,K_h=-5.149405355845638,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.722, MAE_g(kcal/mol): 0.565, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.565, MAE_h(kcal/mol): 1.219)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.722, MAE_g(kcal/mol): 0.565, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.565, MAE_h(kcal/mol): 1.219)"""), +) + +entry( + index = 1363, + label = "[O]O + [CH2]C(O)CC <=> CCC(C)O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17219247567332566,B_g=-4.483982964221707,E_g=0.3744105103231495,L_g=0.39555888377217224,A_g=0.290799297997481,K_g=-1.2082208695372023,S_h=0.6390327401797431,B_h=-7.701981044078379,E_h=0.42348060109186986,L_h=0.48143520784680016,A_h=0.9162706895184052,K_h=-3.189724500517719,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.53, MAE_g(kcal/mol): 0.419, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.097, MAE_h(kcal/mol): 0.8740000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.53, MAE_g(kcal/mol): 0.419, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.097, MAE_h(kcal/mol): 0.8740000000000001)"""), +) + +entry( + index = 1364, + label = "[OH] + CCC(C)[O] <=> CCC(C)O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7376054187825192,B_g=-2.908850643646746,E_g=0.06118733905684331,L_g=0.48661051171335473,A_g=-0.06470595924940169,K_g=-1.0386233762558883,S_h=-0.24576828999146821,B_h=-5.556348442032484,E_h=0.19777577665671886,L_h=0.6051586903676341,A_h=0.9392956604034592,K_h=-3.118120579599156,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.317, MAE_g(kcal/mol): 0.248, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.777, MAE_h(kcal/mol): 0.606)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.317, MAE_g(kcal/mol): 0.248, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.777, MAE_h(kcal/mol): 0.606)"""), +) + +entry( + index = 1365, + label = "[OH] + CC[C](C)O <=> CCC(C)O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08627949930502524,B_g=-2.062446556326828,E_g=0.18931642727710976,L_g=0.21916605524398003,A_g=0.3057461033571196,K_g=-0.2589704461722967,S_h=0.4840888339086879,B_h=-4.674545569483682,E_h=0.3561796594504564,L_h=0.34717052566576007,A_h=1.214774299645842,K_h=-2.183882935722499,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.621, MAE_h(kcal/mol): 0.466)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.621, MAE_h(kcal/mol): 0.466)"""), +) + +entry( + index = 1366, + label = "[OH] + C[CH]C(C)O <=> CCC(C)O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.31974727954000814,B_g=-4.285400837104194,E_g=0.19330419682867592,L_g=0.4750357173715846,A_g=0.5819357970967488,K_g=-0.9821348612478575,S_h=0.6263803684040018,B_h=-9.071992468344657,E_h=0.058277146939248146,L_h=0.804972334552543,A_h=1.9951162928504766,K_h=-3.590356061734162,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.489, MAE_g(kcal/mol): 0.373, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.197, MAE_h(kcal/mol): 0.922)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.489, MAE_g(kcal/mol): 0.373, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.197, MAE_h(kcal/mol): 0.922)"""), +) + +entry( + index = 1367, + label = "[OH] + [CH2]C(O)CC <=> CCC(C)O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23338714518890344,B_g=-4.746068855356166,E_g=0.2079211315452622,L_g=0.48683775593412415,A_g=0.4852397159300039,K_g=-1.0237645364010637,S_h=0.9822668095050784,B_h=-9.954704317776537,E_h=0.08451285875001156,L_h=0.7625876221496836,A_h=1.7696020603424225,K_h=-3.563673191940595,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.524, MAE_g(kcal/mol): 0.4, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3019999999999998, MAE_h(kcal/mol): 1.016)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.524, MAE_g(kcal/mol): 0.4, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3019999999999998, MAE_h(kcal/mol): 1.016)"""), +) + +entry( + index = 1368, + label = "[OH] + [CH2]CC(C)O <=> CCC(C)O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20649902255076985,B_g=-2.9340307693997416,E_g=0.35129757393328165,L_g=0.22327111213529813,A_g=-0.018370129588648535,K_g=-0.23193571435947313,S_h=0.8729036956451233,B_h=-5.910790782762866,E_h=0.5242304259387914,L_h=0.36408189396624374,A_h=0.09363194941572534,K_h=-2.013369135099373,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.386, MAE_g(kcal/mol): 0.297, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.672)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.386, MAE_g(kcal/mol): 0.297, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.672)"""), +) + +entry( + index = 1369, + label = "CCC(C)OO + [CH]=O <=> CCC(C)O[O] + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24096683952037293,B_g=-2.8733052492431725,E_g=-0.13399345520786377,L_g=0.4118105107865513,A_g=0.6923691579319405,K_g=-0.568682327704779,S_h=0.3011059229781833,B_h=-5.552074784590273,E_h=-0.03826499459407237,L_h=0.6192331711378676,A_h=1.5314501169760961,K_h=-2.36291472939511,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.718, MAE_h(kcal/mol): 0.5329999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.718, MAE_h(kcal/mol): 0.5329999999999999)"""), +) + +entry( + index = 1370, + label = "CCC(C)OO + C[C]=O <=> CCC(C)O[O] + CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25054774908636,B_g=-2.7552921940765107,E_g=-0.15757554095673937,L_g=0.3870408907226871,A_g=0.8904234920205703,K_g=-0.7710029887768857,S_h=0.3669407728726974,B_h=-5.519021746156427,E_h=-0.1337075673172184,L_h=0.5612858948416718,A_h=1.8701026495923714,K_h=-2.4083489126315203,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.222, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.735, MAE_h(kcal/mol): 0.5589999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.222, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.735, MAE_h(kcal/mol): 0.5589999999999999)"""), +) + +entry( + index = 1371, + label = "CCC(CO)OO + [O]O <=> CCC(CO)O[O] + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5525919707825588,B_g=-4.978297788065018,E_g=0.40077817039113384,L_g=0.5591454008911988,A_g=0.10013406631322386,K_g=-1.1362797475168522,S_h=-0.11273512487782356,B_h=-9.503829792393853,E_h=0.5042182735936157,L_h=0.8850869180618567,A_h=1.1586449771158016,K_h=-3.7890114934390207,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.57, MAE_g(kcal/mol): 0.42200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.308, MAE_h(kcal/mol): 0.981)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.57, MAE_g(kcal/mol): 0.42200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.308, MAE_h(kcal/mol): 0.981)"""), +) + +entry( + index = 1372, + label = "CCC(O)COO + [O]O <=> CCC(O)CO[O] + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8512935032958273,B_g=-3.066851351210086,E_g=0.29412732626294247,L_g=0.4800937338983873,A_g=0.13120055043002055,K_g=-0.8532800576128758,S_h=-0.7454123573347581,B_h=-5.680057263635849,E_h=0.49135331851457403,L_h=0.6951693931685181,A_h=1.4264119737694942,K_h=-2.983240138884418,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.359, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8190000000000001, MAE_h(kcal/mol): 0.596)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.359, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8190000000000001, MAE_h(kcal/mol): 0.596)"""), +) + +entry( + index = 1373, + label = "CCC(O)COO + [O][O] <=> CCC(O)CO[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.37033477526676933,B_g=0.6785219213824765,E_g=-0.4592239178812754,L_g=0.18540196231288855,A_g=0.4787889122436469,K_g=0.25647075974383327,S_h=-0.570690873398031,B_h=1.075502914149141,E_h=-0.23947875639727018,L_h=0.3145939670496571,A_h=0.9586040887101234,K_h=-0.7365058499723447,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.431, MAE_h(kcal/mol): 0.276)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.431, MAE_h(kcal/mol): 0.276)"""), +) + +entry( + index = 1374, + label = "CC(=O)OO + C[CH]C <=> CCC + CC(=O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.035244845595459755,B_g=-0.050829400864999576,E_g=0.20387471832382004,L_g=-0.0609820862122774,A_g=0.3951703694592439,K_g=0.43552454479264785,S_h=0.28824096789914166,B_h=-0.6311524970401592,E_h=0.2696802463833962,L_h=-0.07608283120534044,A_h=0.7760683357624228,K_h=-0.41804873116960783,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20600000000000002, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.271, MAE_h(kcal/mol): 0.212)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20600000000000002, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.271, MAE_h(kcal/mol): 0.212)"""), +) + +entry( + index = 1375, + label = "CC(=O)OO + [CH2]CC <=> CCC + CC(=O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08342062039857155,B_g=0.015914425912592168,E_g=0.7002274096953208,L_g=-0.24491795677826667,A_g=-0.12415597958616928,K_g=0.9659272169858855,S_h=0.42705053449556973,B_h=-0.6022045154976321,E_h=0.6963422665660376,L_h=-0.24067362117099309,A_h=0.22585143360984092,K_h=0.048564289116040125,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.405, MAE_h(kcal/mol): 0.29600000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.405, MAE_h(kcal/mol): 0.29600000000000004)"""), +) + +entry( + index = 1376, + label = "CO + C[CH]C <=> CCC + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08483539893432941,B_g=-2.2088358172547258,E_g=0.06974198440000086,L_g=0.20104516125230437,A_g=0.3661051005769648,K_g=-0.1891918094786233,S_h=0.6552916976528564,B_h=-4.671195549842016,E_h=0.2542423002885464,L_h=0.38037750373302975,A_h=0.8773239622620247,K_h=-2.021278700073895,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.275, MAE_g(kcal/mol): 0.21, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.62, MAE_h(kcal/mol): 0.45899999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.275, MAE_g(kcal/mol): 0.21, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.62, MAE_h(kcal/mol): 0.45899999999999996)"""), +) + +entry( + index = 1377, + label = "CO + [CH2]CC <=> CCC + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.003262054136850997,B_g=-2.216019666814532,E_g=0.018582712891948936,L_g=0.23704504409741725,A_g=0.2221275605727166,K_g=-0.3016996901356775,S_h=0.5948593958456664,B_h=-4.684331731894235,E_h=0.17870192302955867,L_h=0.3899804046752203,A_h=0.7024631996093422,K_h=-2.1077707826822203,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.619, MAE_h(kcal/mol): 0.47700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.619, MAE_h(kcal/mol): 0.47700000000000004)"""), +) + +entry( + index = 1378, + label = "C=CC + C[CH]C <=> CCC + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.016574167198696862,B_g=-0.1104406912939261,E_g=-0.2198991011174297,L_g=0.07676456386764863,A_g=0.4069577471043145,K_g=-0.042194120475762556,S_h=0.04845433223502268,B_h=0.015628538021946796,E_h=-0.013158173428421438,L_h=0.1423575086239244,A_h=0.35632626862514627,K_h=-1.2365164402523592,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.214, MAE_h(kcal/mol): 0.128)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.214, MAE_h(kcal/mol): 0.128)"""), +) + +entry( + index = 1379, + label = "C=CC + [CH2]CC <=> CCC + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.00815880057149474,B_g=-0.12002160085991319,E_g=-0.2434225431964293,L_g=0.09054582628850227,A_g=0.42215378806092596,K_g=0.057258213175153116,S_h=0.06726428934774101,B_h=-0.00894315965608588,E_h=-0.04277322671578779,L_h=0.14110400018032548,A_h=0.4102857753697759,K_h=-1.0404486604807779,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17600000000000002, MAE_h(kcal/mol): 0.109)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17600000000000002, MAE_h(kcal/mol): 0.109)"""), +) + +entry( + index = 1380, + label = "O + C[CH]C <=> CCC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.19889000638436236,B_g=-2.638151463499255,E_g=-0.0783552734130344,L_g=0.20559737612642676,A_g=-0.10281701421004961,K_g=-0.030443395124364475,S_h=1.1439254159769323,B_h=-5.858040801709427,E_h=0.12307107169346379,L_h=0.2435251696187123,A_h=0.04966385792621462,K_h=-1.7700272269490236,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32799999999999996, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.753, MAE_h(kcal/mol): 0.601)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32799999999999996, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.753, MAE_h(kcal/mol): 0.601)"""), +) + +entry( + index = 1381, + label = "O + [CH2]CC <=> CCC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21725280551427636,B_g=-2.001442478738347,E_g=0.059281419785874194,L_g=0.2059125858520101,A_g=-0.5756829157962232,K_g=0.06877436384704731,S_h=0.35535864807219275,B_h=-4.69364874494578,E_h=0.2667773847245356,L_h=0.2487297953202049,A_h=-0.325662959738747,K_h=-1.5594304779656698,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.688, MAE_h(kcal/mol): 0.569)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.688, MAE_h(kcal/mol): 0.569)"""), +) + +entry( + index = 1382, + label = "O=COO + C[CH]C <=> CCC + [O]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24705112027000514,B_g=0.3761038462908182,E_g=0.41003653977280313,L_g=-0.2133676623849932,A_g=-1.052536586933963,K_g=1.3818427846637547,S_h=0.01462426517532076,B_h=-0.3761551595019596,E_h=0.4976428521087722,L_h=-0.1584332046286755,A_h=-0.6836532424966241,K_h=0.29864288884339235,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6729999999999999, MAE_g(kcal/mol): 0.517, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7, MAE_h(kcal/mol): 0.547)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6729999999999999, MAE_g(kcal/mol): 0.517, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7, MAE_h(kcal/mol): 0.547)"""), +) + +entry( + index = 1383, + label = "O=COO + [CH2]CC <=> CCC + [O]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.013942532513012574,B_g=-0.3140588435620388,E_g=0.19219729755976697,L_g=-0.05851172161875204,A_g=0.2933942803894928,K_g=0.6777082404629472,S_h=0.28593187339777526,B_h=-1.053262302348678,E_h=0.2543229353346258,L_h=-0.01306287746487298,A_h=0.6570436772904014,K_h=-0.3447661352008451,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20800000000000002, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.268, MAE_h(kcal/mol): 0.21899999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20800000000000002, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.268, MAE_h(kcal/mol): 0.21899999999999997)"""), +) + +entry( + index = 1384, + label = "OO + C[CH]C <=> CCC + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2093725623746925,B_g=-2.062373251739483,E_g=0.31570086631856603,L_g=0.12233069536127963,A_g=-0.05225884031822641,K_g=0.015987730499937132,S_h=0.5507666865576692,B_h=-5.006109548503699,E_h=0.2641750718737893,L_h=0.2638378707720024,A_h=0.8551493245901726,K_h=-1.9177872836602718,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.327, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7120000000000001, MAE_h(kcal/mol): 0.59)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.327, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7120000000000001, MAE_h(kcal/mol): 0.59)"""), +) + +entry( + index = 1385, + label = "OO + [CH2]CC <=> CCC + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3574111765178518,B_g=-3.3361577441980232,E_g=0.1921826366422979,L_g=0.16156331050830555,A_g=0.030802587602354808,K_g=-0.21983312698881918,S_h=1.3782361989663825,B_h=-6.525559704531424,E_h=0.27383661648585583,L_h=0.2374042365754076,A_h=0.8851015789793256,K_h=-2.173165805052665,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.415, MAE_g(kcal/mol): 0.34600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.943, MAE_h(kcal/mol): 0.77)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.415, MAE_g(kcal/mol): 0.34600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.943, MAE_h(kcal/mol): 0.77)"""), +) + +entry( + index = 1386, + label = "[O]O + C[CH]C <=> CCC + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5129195281114631,B_g=-4.987798062584926,E_g=0.3498021603514443,L_g=0.5156977719718374,A_g=0.8447620645633908,K_g=-1.6451015491957321,S_h=-0.05171638637187367,B_h=-8.274460549407628,E_h=0.4158202717143209,L_h=0.705424704938079,A_h=2.0584661172339964,K_h=-3.924060534704652,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.599, MAE_g(kcal/mol): 0.47700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.177, MAE_h(kcal/mol): 0.9329999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.599, MAE_g(kcal/mol): 0.47700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.177, MAE_h(kcal/mol): 0.9329999999999999)"""), +) + +entry( + index = 1387, + label = "[O]O + [CH2]CC <=> CCC + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5980847976888449,B_g=-5.005259215290497,E_g=0.3150997687023373,L_g=0.5470281526030759,A_g=0.8446740990585767,K_g=-1.6604955125381748,S_h=-0.10794833532419726,B_h=-8.305783599580133,E_h=0.3664936148898931,L_h=0.7120734310102673,A_h=2.1488946561827467,K_h=-3.8486007924917436,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.596, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.194, MAE_h(kcal/mol): 0.9590000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.596, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.194, MAE_h(kcal/mol): 0.9590000000000001)"""), +) + +entry( + index = 1388, + label = "[OH] + C[CH]C <=> CCC + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1343306563096506,B_g=-3.0650700497376038,E_g=0.3356617054526003,L_g=0.18486683882527033,A_g=0.7579474417707472,K_g=0.02826624888021898,S_h=0.8810405048404144,B_h=-6.239268638655659,E_h=0.3572572368844274,L_h=0.33618949848148405,A_h=1.7604976305941777,K_h=-1.8739804622629197,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39399999999999996, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.85, MAE_h(kcal/mol): 0.6659999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39399999999999996, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.85, MAE_h(kcal/mol): 0.6659999999999999)"""), +) + +entry( + index = 1389, + label = "[OH] + [CH2]CC <=> CCC + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06590815448185913,B_g=-3.0280145808347236,E_g=0.287581226613037,L_g=0.2552025903827654,A_g=0.6825683346039184,K_g=-0.14031231063699984,S_h=0.6257499489528351,B_h=-6.122516422391332,E_h=0.3089715052002981,L_h=0.40661321554379315,A_h=1.7431171129346863,K_h=-2.0407117461790456,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.295, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.838, MAE_h(kcal/mol): 0.659)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.295, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.838, MAE_h(kcal/mol): 0.659)"""), +) + +entry( + index = 1390, + label = "C + C[CH]C=CO <=> CCC=CO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4642159602794676,B_g=-0.8437431307992957,E_g=0.06167114933332008,L_g=0.1772504922001283,A_g=0.36940380700748826,K_g=-0.20358149997444017,S_h=-0.2747236019927299,B_h=-1.7558281283803032,E_h=0.21942262129968743,L_h=0.3268431635950009,A_h=0.47540957076704393,K_h=-1.8698314226191948,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.151, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.405, MAE_h(kcal/mol): 0.312)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.151, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.405, MAE_h(kcal/mol): 0.312)"""), +) + +entry( + index = 1391, + label = "[H][H] + C[CH]C=CO <=> CCC=CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.060029126576792845,B_g=0.22091803488152467,E_g=-0.09018663381051194,L_g=0.047809251866386966,A_g=0.08427828407050766,K_g=0.966821532951494,S_h=0.05898087097775982,B_h=0.5552162750095087,E_h=0.20427056309548283,L_h=0.05626860124599608,A_h=0.017512465916712433,K_h=-0.12647973500500473,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.212, MAE_h(kcal/mol): 0.141)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.212, MAE_h(kcal/mol): 0.141)"""), +) + +entry( + index = 1392, + label = "O + C[CH]C=CO <=> CCC=CO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9557891925560766,B_g=0.6666392477738573,E_g=1.278893822196484,L_g=-0.11667158121824824,A_g=1.9745396951827447,K_g=1.5980326736615291,S_h=-0.6077023595485045,B_h=-3.1318798506438053,E_h=1.4431547415190844,L_h=0.1564979635227684,A_h=3.2028313607349985,K_h=-0.2232564512178291,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.61, MAE_g(kcal/mol): 0.521, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.016, MAE_h(kcal/mol): 0.7709999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.61, MAE_g(kcal/mol): 0.521, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.016, MAE_h(kcal/mol): 0.7709999999999999)"""), +) + +entry( + index = 1393, + label = "[O]O + C[CH]C=CO <=> CCC=CO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9747604197609537,B_g=-2.9391400991376866,E_g=0.2622618221440856,L_g=0.43008534441165136,A_g=0.648980172682455,K_g=-1.3645722238852804,S_h=-0.8951076551519135,B_h=-5.350919666456951,E_h=0.18608369497519678,L_h=0.6454615524898967,A_h=1.5495930023439752,K_h=-3.5167655864985505,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.364, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.539)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.364, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.539)"""), +) + +entry( + index = 1394, + label = "[OH] + C[CH]C=CO <=> CCC=CO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1461098926798123,B_g=-4.4733757904328915,E_g=0.6718072211816775,L_g=0.548934071874045,A_g=0.6718878562277569,K_g=-1.4418865721580165,S_h=-0.756408045436503,B_h=-9.412697529406591,E_h=0.6453442651501446,L_h=0.9255877025699506,A_h=2.4346872508645667,K_h=-4.232430942288722,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.423, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3259999999999998, MAE_h(kcal/mol): 0.963)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.423, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3259999999999998, MAE_h(kcal/mol): 0.963)"""), +) + +entry( + index = 1395, + label = "CC(=O)OO + CC[C]=O <=> CCC=O + CC(=O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0848427293930639,B_g=-0.3969076881793196,E_g=-0.29892144627530326,L_g=0.11508087167286249,A_g=0.8035355646405817,K_g=-0.13325307887567958,S_h=0.23479459326592678,B_h=-0.8740765690426427,E_h=-0.24405296264759604,L_h=0.07667659836283466,A_h=1.2683159702426055,K_h=-0.8458836247497686,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.149, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.233, MAE_h(kcal/mol): 0.157)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.149, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.233, MAE_h(kcal/mol): 0.157)"""), +) + +entry( + index = 1396, + label = "CCOO + CC[C]=O <=> CCC=O + CCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.29892144627530326,B_g=-2.8813101101812424,E_g=-0.18557789332251648,L_g=0.39904818212979265,A_g=0.7740744509866399,K_g=-1.076360577821077,S_h=0.28842422936750406,B_h=-5.637804499490211,E_h=-0.10971497587921095,L_h=0.5700531234881298,A_h=1.728089672528968,K_h=-2.8609460958168103,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.318, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.741, MAE_h(kcal/mol): 0.568)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.318, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.741, MAE_h(kcal/mol): 0.568)"""), +) + +entry( + index = 1397, + label = "CCO + CC[C]=O <=> CCC=O + CC[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12708083262123343,B_g=-1.9437224466629208,E_g=-0.1733726795295796,L_g=0.2941126653454734,A_g=0.5844501444426812,K_g=-0.3697849908616821,S_h=0.42182391741787356,B_h=-4.1922966807173525,E_h=0.04453253681206698,L_h=0.4158202717143209,A_h=1.1458533266241049,K_h=-1.7536069993837509,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22699999999999998, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.562, MAE_h(kcal/mol): 0.409)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22699999999999998, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.562, MAE_h(kcal/mol): 0.409)"""), +) + +entry( + index = 1398, + label = "COO + CC[C]=O <=> CCC=O + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13183830033992175,B_g=-2.856716421127006,E_g=-0.018971227204877258,L_g=0.33526586068093756,A_g=0.7836260387176889,K_g=-0.5957683727287441,S_h=0.5275437932867839,B_h=-5.72583597843278,E_h=0.022247942259197247,L_h=0.4897039652993123,A_h=1.8437569809005905,K_h=-2.2658887775853125,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7759999999999999, MAE_h(kcal/mol): 0.601)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7759999999999999, MAE_h(kcal/mol): 0.601)"""), +) + +entry( + index = 1399, + label = "CC + CC[C]=O <=> CCC=O + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07197777431402233,B_g=-0.12406068362262083,E_g=-0.07154527724868703,L_g=0.02332551969316825,A_g=0.32917424947257085,K_g=0.5109403042531491,S_h=0.31589145824566295,B_h=-0.2970741706742101,E_h=0.06977863669367335,L_h=0.035611368532184585,A_h=0.3257142729498884,K_h=-0.24410427585873753,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.128, MAE_h(kcal/mol): 0.10400000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.128, MAE_h(kcal/mol): 0.10400000000000001)"""), +) + +entry( + index = 1400, + label = "CCC + CC[C]=O <=> CCC=O + C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0935439839109114,B_g=-0.2101202691656112,E_g=-0.17880454945184157,L_g=0.039518503037671286,A_g=0.5211443028115684,K_g=0.22586609452730994,S_h=0.35668546110313665,B_h=-0.4104690368381383,E_h=-0.03443116467593063,L_h=0.02697608814294757,A_h=0.5406359925865949,K_h=-0.5030014174436892,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.068, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10400000000000001, MAE_h(kcal/mol): 0.083)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.068, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10400000000000001, MAE_h(kcal/mol): 0.083)"""), +) + +entry( + index = 1401, + label = "CO + CC[C]=O <=> CCC=O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15583089177792922,B_g=-2.116303436649175,E_g=-0.10267040503535968,L_g=0.30856099951116633,A_g=0.5362450478046314,K_g=-0.26684335885314603,S_h=0.4569734670497849,B_h=-4.538990726565371,E_h=0.08139008332911599,L_h=0.43957095801408996,A_h=1.244821849998544,K_h=-1.7673442790521974,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23600000000000002, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.604, MAE_h(kcal/mol): 0.45899999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23600000000000002, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.604, MAE_h(kcal/mol): 0.45899999999999996)"""), +) + +entry( + index = 1402, + label = "C=CC + CC[C]=O <=> CCC=O + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.032957742470296814,B_g=-0.1738271679711184,E_g=-0.1820519426712236,L_g=0.07610482258154394,A_g=0.41656064804650506,K_g=0.15163786938179713,S_h=0.14818522331784922,B_h=-0.25440357038070527,E_h=-0.022145315836914297,L_h=0.09748044025133606,A_h=0.39467922872403266,K_h=-0.6837558689189069,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.111, MAE_h(kcal/mol): 0.08199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.111, MAE_h(kcal/mol): 0.08199999999999999)"""), +) + +entry( + index = 1403, + label = "CCC + CC[C]=O <=> CCC=O + [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07265217651759602,B_g=-0.15436480003102987,E_g=-0.19201403609140452,L_g=0.05464856986567232,A_g=0.4820509663804978,K_g=0.3521552376052177,S_h=0.32000384559571554,B_h=-0.3101223872216141,E_h=-0.046174559568594224,L_h=0.06027836217376572,A_h=0.4864858939148683,K_h=-0.33272219150006715,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.102, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.1, MAE_h(kcal/mol): 0.077)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.102, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.1, MAE_h(kcal/mol): 0.077)"""), +) + +entry( + index = 1404, + label = "C + CC[C]=O <=> CCC=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08557577526651357,B_g=-0.08350858590338553,E_g=-0.06167114933332008,L_g=0.02812697016426354,A_g=0.2486858125677979,K_g=0.7310226668389411,S_h=0.272348533362753,B_h=-0.16895974337141265,E_h=0.11321893515430033,L_h=0.07166256458843898,A_h=0.1816707588170298,K_h=-0.16200313803237534,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.201, MAE_h(kcal/mol): 0.136)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.201, MAE_h(kcal/mol): 0.136)"""), +) + +entry( + index = 1405, + label = "C=C + CC[C]=O <=> CCC=O + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.004486240745511933,B_g=-0.08647009123212215,E_g=-0.17480211898280643,L_g=0.08333998535249211,A_g=0.32375704046777787,K_g=0.42724112642266665,S_h=0.17626088027097128,B_h=-0.13708690879382132,E_h=-0.005402548087324011,L_h=0.09095633197763409,A_h=0.38100059272546194,K_h=-0.3337557861816312,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.1, MAE_h(kcal/mol): 0.071)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.1, MAE_h(kcal/mol): 0.071)"""), +) + +entry( + index = 1406, + label = "[H][H] + CC[C]=O <=> CCC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12107718691768071,B_g=0.06134860914900223,E_g=-0.07005719412558421,L_g=0.05524966748190104,A_g=0.13351697539012147,K_g=1.4736861021482628,S_h=0.2769227396130789,B_h=0.10439306283796639,E_h=0.1970940439944107,L_h=0.0637896519075896,A_h=0.08007793121564111,K_h=0.6436949119348829,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.11800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.11800000000000001)"""), +) + +entry( + index = 1407, + label = "O + CC[C]=O <=> CCC=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4642232907382021,B_g=-2.378902459895047,E_g=-0.018172207202817127,L_g=0.3499560999848687,A_g=0.7480513224791768,K_g=-0.29736738902358995,S_h=-0.09102963656497905,B_h=-5.119519075585096,E_h=0.32243755789556844,L_h=0.43709326296183004,A_h=1.3692563870166239,K_h=-1.7658342045528914,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.321, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.745, MAE_h(kcal/mol): 0.5579999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.321, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.745, MAE_h(kcal/mol): 0.5579999999999999)"""), +) + +entry( + index = 1408, + label = "OO + CC[C]=O <=> CCC=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.18130423588030498,B_g=-2.5505231597870823,E_g=-0.049121403979861866,L_g=0.30101062701463477,A_g=0.6605622974829596,K_g=-0.3578729954181251,S_h=0.543810081218632,B_h=-5.407444833758655,E_h=-0.0822477470010521,L_h=0.42372250623010826,A_h=1.6949120162966365,K_h=-2.0004162145155178,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.302, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.747, MAE_h(kcal/mol): 0.586)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.302, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.747, MAE_h(kcal/mol): 0.586)"""), +) + +entry( + index = 1409, + label = "[O]O + CC[C]=O <=> CCC=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8347853102257408,B_g=-4.926449453435923,E_g=0.13895617577111796,L_g=0.6417816622051792,A_g=0.7688844862026161,K_g=-1.91366023539275,S_h=-0.34585837355228516,B_h=-8.122192260574666,E_h=0.19989427923098838,L_h=0.7901721383675943,A_h=2.1032332287255673,K_h=-3.9826602218282185,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.195, MAE_h(kcal/mol): 0.965)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.195, MAE_h(kcal/mol): 0.965)"""), +) + +entry( + index = 1410, + label = "[OH] + CC[C]=O <=> CCC=O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10139490521555727,B_g=-2.83285577794622,E_g=0.20548741924540928,L_g=0.28181215558898814,A_g=0.9759259626997387,K_g=-0.2755446133709935,S_h=0.6002985962266629,B_h=-5.795563301915312,E_h=0.1905039615920982,L_h=0.42979212606227146,A_h=2.2463677659753483,K_h=-1.9385031600439593,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36700000000000005, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.851, MAE_h(kcal/mol): 0.66)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36700000000000005, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.851, MAE_h(kcal/mol): 0.66)"""), +) + +entry( + index = 1411, + label = "CCCC(O)OO + [O]O <=> CCCC(O)O[O] + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.7031441214554761,B_g=-3.6605305431994988,E_g=-0.27805163025819135,L_g=0.8342575171968571,A_g=0.5257111786031597,K_g=-2.168437659168915,S_h=-1.5261721866872588,B_h=-7.788868971458368,E_h=-0.49891835192857464,L_h=1.2209978591114299,A_h=2.455916259359669,K_h=-4.678137494263585,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.462, MAE_g(kcal/mol): 0.332, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.122, MAE_h(kcal/mol): 0.794)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.462, MAE_g(kcal/mol): 0.332, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.122, MAE_h(kcal/mol): 0.794)"""), +) + +entry( + index = 1412, + label = "CCCC(O)OO + [O][O] <=> CCCC(O)O[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7863456389081872,B_g=-1.327318832596569,E_g=-0.4409784060911133,L_g=0.45087452538268374,A_g=0.3427136067551861,K_g=-0.39646786065524986,S_h=-0.8271396417656609,B_h=-2.922646566985069,E_h=-0.4884504568557134,L_h=0.7692583395980757,A_h=0.941978608300285,K_h=-2.227821705377072,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.213, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.447)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.213, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.447)"""), +) + +entry( + index = 1413, + label = "CC + C[CH]CC <=> CCCC + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.014763543891276197,B_g=-0.06823190990069455,E_g=-0.18971227204877256,L_g=0.07077557908156488,A_g=0.31086276355379827,K_g=0.013143512510952445,S_h=0.051914308757705085,B_h=0.07642736276586178,E_h=0.041021247078243096,L_h=0.12877416858890214,A_h=0.2424842444784138,K_h=-1.1626767294197748,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.149)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.149)"""), +) + +entry( + index = 1414, + label = "CC + [CH2]CCC <=> CCCC + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.01738051765949149,B_g=-0.11445778268043026,E_g=-0.21453320532377812,L_g=0.08916770004641691,A_g=0.3339976913198696,K_g=0.1747434753129305,S_h=0.07772485396186768,B_h=-0.03669627642489009,E_h=-0.013040886088669492,L_h=0.13486577979726885,A_h=0.2871267381714982,K_h=-0.8260693947904244,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.205, MAE_h(kcal/mol): 0.12300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.205, MAE_h(kcal/mol): 0.12300000000000001)"""), +) + +entry( + index = 1415, + label = "CO + C[CH]CC <=> CCCC + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20520153135476396,B_g=-2.191316020879279,E_g=0.09552320776922547,L_g=0.18741783846487514,A_g=0.19715268766428667,K_g=-0.3120429674100522,S_h=0.846213495392821,B_h=-4.7150463539917755,E_h=0.30842172079521085,L_h=0.3409982794113139,A_h=0.5564771139118421,K_h=-2.1101898340646046,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.649, MAE_h(kcal/mol): 0.496)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.649, MAE_h(kcal/mol): 0.496)"""), +) + +entry( + index = 1416, + label = "CO + [CH2]CCC <=> CCCC + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.18345206028951244,B_g=-1.9476882248382834,E_g=0.011648098929115133,L_g=0.25873587149279276,A_g=-0.05255938912634078,K_g=-0.5027741732229198,S_h=0.4044800520520547,B_h=-4.392212951324545,E_h=0.14766476074769996,L_h=0.4260022788965367,A_h=0.35269769155157044,K_h=-2.35119332587865,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.354, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.675, MAE_h(kcal/mol): 0.523)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.354, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.675, MAE_h(kcal/mol): 0.523)"""), +) + +entry( + index = 1417, + label = "C=CC + C[CH]CC <=> CCCC + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08056907195085238,B_g=-0.10701003660618169,E_g=-0.22429737635812766,L_g=0.059904508778306394,A_g=0.4794853058234241,K_g=-0.054523952067185875,S_h=0.13275460768173383,B_h=0.004801450471095287,E_h=-0.018546060598276452,L_h=0.12352556013500257,A_h=0.38968718632584043,K_h=-1.206564185863206,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.188, MAE_h(kcal/mol): 0.11599999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.188, MAE_h(kcal/mol): 0.11599999999999999)"""), +) + +entry( + index = 1418, + label = "C=CC + [CH2]CCC <=> CCCC + [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.018685339314231893,B_g=-0.09600701804570226,E_g=-0.18031462395114795,L_g=0.06171513208572706,A_g=0.3840354026415435,K_g=0.003122775420895561,S_h=0.11712606965978703,B_h=-0.020781850512297924,E_h=0.01532065875509794,L_h=0.1024284998971213,A_h=0.2885928299183975,K_h=-1.037655755702935,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10099999999999999, MAE_g(kcal/mol): 0.068, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.10300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10099999999999999, MAE_g(kcal/mol): 0.068, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.10300000000000001)"""), +) + +entry( + index = 1419, + label = "CCCC + C[CH]CC <=> CCCC + [CH2]CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11600450947340904,B_g=-0.013378087190456335,E_g=-0.3860879310872026,L_g=0.07862650038621076,A_g=0.24363512649972974,K_g=0.04951724875152468,S_h=0.18994684672827644,B_h=0.10632097348513901,E_h=-0.13768800641005005,L_h=0.13004233794997008,A_h=0.16896707383014714,K_h=-0.9098198858320482,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17600000000000002, MAE_g(kcal/mol): 0.124, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.262, MAE_h(kcal/mol): 0.183)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17600000000000002, MAE_g(kcal/mol): 0.124, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.262, MAE_h(kcal/mol): 0.183)"""), +) + +entry( + index = 1420, + label = "C + C[CH]CC <=> CCCC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.011933986819760503,B_g=-0.07751227065856729,E_g=-0.1957599005047323,L_g=0.08674131820529853,A_g=0.26290690251272136,K_g=0.27014939574240404,S_h=0.005160642949085622,B_h=0.09904182796178385,E_h=0.05189231738150158,L_h=0.1787972189931071,A_h=0.19348745829703837,K_h=-0.9943547359582633,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33899999999999997, MAE_h(kcal/mol): 0.203)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33899999999999997, MAE_h(kcal/mol): 0.203)"""), +) + +entry( + index = 1421, + label = "C + [CH2]CCC <=> CCCC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04725946746129972,B_g=-0.08825872316333933,E_g=-0.18712462011549527,L_g=0.09870462685999701,A_g=0.25030584394812166,K_g=0.3556591968803071,S_h=-0.00015393963342442908,B_h=0.02493822061475751,E_h=0.01480019618494868,L_h=0.17731646632873882,A_h=0.19501952417254814,K_h=-0.7934195315869764,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.292, MAE_h(kcal/mol): 0.17600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.292, MAE_h(kcal/mol): 0.17600000000000002)"""), +) + +entry( + index = 1422, + label = "C=C + C[CH]CC <=> CCCC + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.01864868702055941,B_g=-0.08074500296048029,E_g=-0.2252430055348777,L_g=0.08346460315097853,A_g=0.35282230935005693,K_g=0.10333014632146438,S_h=0.04966385792621462,B_h=0.0577273625341609,E_h=-0.004288318359680524,L_h=0.13978451760811608,A_h=0.31504112503246134,K_h=-1.0446490133356445,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21600000000000003, MAE_h(kcal/mol): 0.13)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21600000000000003, MAE_h(kcal/mol): 0.13)"""), +) + +entry( + index = 1423, + label = "C=C + [CH2]CCC <=> CCCC + [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04650443021164657,B_g=-0.08706385838961637,E_g=-0.19084116269388507,L_g=0.09388118501269825,A_g=0.3366439869230229,K_g=0.2863277181694381,S_h=0.035266836971663246,B_h=-0.010247981310826278,E_h=0.004816111388564281,L_h=0.14324449413079848,A_h=0.3190435555014965,K_h=-0.7222334468162797,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.11)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.11)"""), +) + +entry( + index = 1424, + label = "[H][H] + C[CH]CC <=> CCCC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07394233725486743,B_g=0.008078165525415277,E_g=-0.051195923801724406,L_g=0.05618063574118211,A_g=0.1282756973949564,K_g=1.2164749660722454,S_h=0.16199580757364088,B_h=0.08910172591780645,E_h=0.212627286052809,L_h=0.07693316441854205,A_h=0.1069587233950402,K_h=0.15107342405924087,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19899999999999998, MAE_h(kcal/mol): 0.127)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19899999999999998, MAE_h(kcal/mol): 0.127)"""), +) + +entry( + index = 1425, + label = "[H][H] + [CH2]CCC <=> CCCC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04702489278179583,B_g=-0.009170403876855275,E_g=-0.054619248030734334,L_g=0.08710784114202336,A_g=0.12579800234269653,K_g=1.263866381790766,S_h=0.0666192089791053,B_h=0.05302853848534857,E_h=0.1525834985585472,L_h=0.1208939254493183,A_h=0.12009490544725816,K_h=0.224641907918649,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.196, MAE_h(kcal/mol): 0.126)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.196, MAE_h(kcal/mol): 0.126)"""), +) + +entry( + index = 1426, + label = "O + C[CH]CC <=> CCCC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.055645512253563865,B_g=-2.188339854633073,E_g=-0.04843234085881919,L_g=0.19689612160857928,A_g=-0.3630043165322727,K_g=-0.15452607012318878,S_h=0.5053838165324006,B_h=-4.978825581093902,E_h=0.21145441265528955,L_h=0.24459541659394876,A_h=-0.21045747026739803,K_h=-1.8538583530367265,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6940000000000001, MAE_h(kcal/mol): 0.56)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6940000000000001, MAE_h(kcal/mol): 0.56)"""), +) + +entry( + index = 1427, + label = "O + [CH2]CCC <=> CCCC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25202117129199386,B_g=-1.8798888120029245,E_g=0.2664768359164212,L_g=0.14207895119201353,A_g=-0.8636233348872505,K_g=0.2520285017507284,S_h=0.3413428109718352,B_h=-4.596402879373948,E_h=0.4681963993722993,L_h=0.20344222125848474,A_h=-0.7185682174490313,K_h=-1.3765648543749174,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36200000000000004, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.708, MAE_h(kcal/mol): 0.589)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36200000000000004, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.708, MAE_h(kcal/mol): 0.589)"""), +) + +entry( + index = 1428, + label = "[O]O + C[CH]CC <=> CCCC + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4925261919120935,B_g=-5.006666663367521,E_g=0.3315933008549547,L_g=0.5105737813164243,A_g=0.8959140056127081,K_g=-1.711434870284192,S_h=-0.01894190536993927,B_h=-8.302089048377946,E_h=0.4012839720438141,L_h=0.6957191775736054,A_h=2.0920176268617876,K_h=-3.9903425425819705,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.606, MAE_g(kcal/mol): 0.484, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.183, MAE_h(kcal/mol): 0.941)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.606, MAE_g(kcal/mol): 0.484, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.183, MAE_h(kcal/mol): 0.941)"""), +) + +entry( + index = 1429, + label = "[O]O + [CH2]CCC <=> CCCC + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6201641393971488,B_g=-5.0045848130869235,E_g=0.31120729511431955,L_g=0.5438174116773664,A_g=0.8606618295585138,K_g=-1.7606589006863367,S_h=-0.11482430561715509,B_h=-8.332422486621292,E_h=0.3413428109718352,L_h=0.7191033409366496,A_h=2.0924794457620606,K_h=-3.97332121740047,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.596, MAE_g(kcal/mol): 0.47600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.187, MAE_h(kcal/mol): 0.951)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.596, MAE_g(kcal/mol): 0.47600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.187, MAE_h(kcal/mol): 0.951)"""), +) + +entry( + index = 1430, + label = "[OH] + C[CH]CC <=> CCCC + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1059031373372727,B_g=-3.0427341419735923,E_g=0.31296660521059877,L_g=0.20111846583964932,A_g=0.9139982473107113,K_g=-0.08196185911040672,S_h=0.7978837809562848,B_h=-6.183630456860829,E_h=0.3094113327243679,L_h=0.38450455200055134,A_h=1.9931443994508973,K_h=-2.05411915520444,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.40700000000000003, MAE_g(kcal/mol): 0.32, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.669)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.40700000000000003, MAE_g(kcal/mol): 0.32, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.669)"""), +) + +entry( + index = 1431, + label = "[OH] + [CH2]CCC <=> CCCC + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.042597295706159874,B_g=-3.026130652939958,E_g=0.26668208876098715,L_g=0.25487271973971304,A_g=0.8151616721934933,K_g=-1.8574942605690372,S_h=0.6384756253159213,B_h=-6.126101016712499,E_h=0.24515253145777055,L_h=0.4525825222678214,A_h=1.8993878322366855,K_h=-3.8291970682215313,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.382, MAE_g(kcal/mol): 0.303, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.828, MAE_h(kcal/mol): 0.65)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.382, MAE_g(kcal/mol): 0.303, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.828, MAE_h(kcal/mol): 0.65)"""), +) + +entry( + index = 1432, + label = "COO + CCC[C]=O <=> CCCC=O + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3435786008858567,B_g=-2.847377416699257,E_g=-0.14049557210536226,L_g=0.40321188269098673,A_g=0.6199588865525828,K_g=-1.0759354112144761,S_h=0.2714175651034719,B_h=-5.649086075482601,E_h=-0.07282810752722393,L_h=0.5626200383313502,A_h=1.642074069738385,K_h=-2.881178161924021,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.768, MAE_h(kcal/mol): 0.599)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.768, MAE_h(kcal/mol): 0.599)"""), +) + +entry( + index = 1433, + label = "CO + CCC[C]=O <=> CCCC=O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09902716704431488,B_g=-2.121640010607888,E_g=-0.07606083982913694,L_g=0.2813063539363079,A_g=0.6059137276172873,K_g=-0.2521311281730113,S_h=0.5439566903933218,B_h=-4.573275282066612,E_h=0.1228291665552254,L_h=0.3945106281731392,A_h=1.3201643048717,K_h=-1.6835204834232287,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.242, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.613, MAE_h(kcal/mol): 0.47100000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.242, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.613, MAE_h(kcal/mol): 0.47100000000000003)"""), +) + +entry( + index = 1434, + label = "C + CCC[C]=O <=> CCCC=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09754641437994654,B_g=-0.04437126671990805,E_g=-0.07444813890754769,L_g=0.025202117129199387,A_g=0.2505037663339531,K_g=0.7059598284256972,S_h=0.27965700072104616,B_h=-0.11174551294866653,E_h=0.11398863332142248,L_h=0.06494053392890557,A_h=0.17785158981635701,K_h=-0.16032446298217562,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19399999999999998, MAE_h(kcal/mol): 0.131)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19399999999999998, MAE_h(kcal/mol): 0.131)"""), +) + +entry( + index = 1435, + label = "[H][H] + CCC[C]=O <=> CCCC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.15170384351040758,B_g=0.082482321680556,E_g=-0.071618581836032,L_g=0.04484041607891584,A_g=0.15091948442581646,K_g=1.4678950397480104,S_h=0.31344308502834106,B_h=0.11802038562539562,E_h=0.2024452788705932,L_h=0.04902610801631341,A_h=0.07672791157397614,K_h=0.639237993024309,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17, MAE_h(kcal/mol): 0.114)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17, MAE_h(kcal/mol): 0.114)"""), +) + +entry( + index = 1436, + label = "O + CCC[C]=O <=> CCCC=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.33574967095741426,B_g=-2.2984433448252126,E_g=-0.05749278785465701,L_g=0.31451333200357756,A_g=0.5941996545595616,K_g=-0.3805974174950646,S_h=0.09889521878709392,B_h=-5.066871720953942,E_h=0.3014211327037666,L_h=0.39525100450532336,A_h=1.3412833564857851,K_h=-1.9860851676895765,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.309, MAE_g(kcal/mol): 0.228, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.727, MAE_h(kcal/mol): 0.55)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.309, MAE_g(kcal/mol): 0.228, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.727, MAE_h(kcal/mol): 0.55)"""), +) + +entry( + index = 1437, + label = "O + CC[CH]C=O <=> CCCC=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7363225885039821,B_g=-2.694625317589817,E_g=-0.22640121801492818,L_g=0.46268389440395774,A_g=-1.8010277369372094,K_g=-1.1234734361076868,S_h=0.039129988724742965,B_h=-6.7700378337856195,E_h=-0.007198510477275683,L_h=0.6709862098034137,A_h=-1.593370501906389,K_h=-3.595956532207318,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.564, MAE_g(kcal/mol): 0.428, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.097, MAE_h(kcal/mol): 0.848)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.564, MAE_g(kcal/mol): 0.428, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.097, MAE_h(kcal/mol): 0.848)"""), +) + +entry( + index = 1438, + label = "O + C[CH]CC=O <=> CCCC=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34520596272491494,B_g=-2.9140772607244423,E_g=2.102668783403011,L_g=-0.2748188979562784,A_g=-2.354367414510687,K_g=1.302996370515509,S_h=0.6202447744432282,B_h=-7.521145957557083,E_h=2.202802849716235,L_h=-0.055542885831280905,A_h=-1.5335392977154276,K_h=-1.053555520698058,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.95, MAE_g(kcal/mol): 0.636, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.359, MAE_h(kcal/mol): 0.986)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.95, MAE_g(kcal/mol): 0.636, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.359, MAE_h(kcal/mol): 0.986)"""), +) + +entry( + index = 1439, + label = "O + [CH2]CCC=O <=> CCCC=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7543115342384369,B_g=-2.5379001098462792,E_g=0.02271709161820503,L_g=0.2778390469548909,A_g=-1.5009260868056524,K_g=0.06908957357263067,S_h=0.15748024499319094,B_h=-7.201039485539083,E_h=0.1284809502395223,L_h=0.5095621780110637,A_h=-0.6195263894872475,K_h=-2.394633624339277,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.9570000000000001, MAE_g(kcal/mol): 0.628, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3319999999999999, MAE_h(kcal/mol): 0.9990000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.9570000000000001, MAE_g(kcal/mol): 0.628, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3319999999999999, MAE_h(kcal/mol): 0.9990000000000001)"""), +) + +entry( + index = 1440, + label = "OO + CCC[C]=O <=> CCCC=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34305080785697295,B_g=-2.3424041058559886,E_g=-0.17259565090372297,L_g=0.33685657022632326,A_g=0.45526547016464725,K_g=-0.6946342696808999,S_h=0.3172989063226863,B_h=-5.1338134701173646,E_h=-0.18279964946214225,L_h=0.46941325552222574,A_h=1.4368798688423554,K_h=-2.474432998123007,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7120000000000001, MAE_h(kcal/mol): 0.5670000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7120000000000001, MAE_h(kcal/mol): 0.5670000000000001)"""), +) + +entry( + index = 1441, + label = "[O]O + CCC[C]=O <=> CCCC=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7769919735629695,B_g=-4.9165533341443535,E_g=0.1484491198322911,L_g=0.6234042021577961,A_g=0.7989980106839284,K_g=-1.88977760083576,S_h=-0.2724145074913635,B_h=-8.128892299857995,E_h=0.21945194313462535,L_h=0.7619718636159859,A_h=2.1083278975460424,K_h=-3.9081974220032016,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5920000000000001, MAE_g(kcal/mol): 0.473, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.202, MAE_h(kcal/mol): 0.971)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5920000000000001, MAE_g(kcal/mol): 0.473, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.202, MAE_h(kcal/mol): 0.971)"""), +) + +entry( + index = 1442, + label = "[OH] + CCC[C]=O <=> CCCC=O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12569537592041358,B_g=-2.9542481745894835,E_g=0.20423391080181036,L_g=0.29475041525537465,A_g=0.9674812742375987,K_g=0.30973387290868576,S_h=0.5542853067502276,B_h=-5.982050172120906,E_h=0.2341128606036186,L_h=0.45253853951541445,A_h=2.2747879544889917,K_h=-1.3367458025291314,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37799999999999995, MAE_g(kcal/mol): 0.3, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.862, MAE_h(kcal/mol): 0.6729999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37799999999999995, MAE_g(kcal/mol): 0.3, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.862, MAE_h(kcal/mol): 0.6729999999999999)"""), +) + +entry( + index = 1443, + label = "COO + CCCC[O] <=> CCCCO + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.77611231851483,B_g=-2.687104266928223,E_g=-0.22234014387601703,L_g=0.5318027898115264,A_g=0.06390693924734155,K_g=-1.6235133482226394,S_h=-0.4264274455031375,B_h=-5.080484382823902,E_h=-0.04984711939457703,L_h=0.7269102794888884,A_h=0.9949558335744919,K_h=-3.827415766749049,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.741, MAE_h(kcal/mol): 0.562)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.741, MAE_h(kcal/mol): 0.562)"""), +) + +entry( + index = 1444, + label = "CC + CCCC[O] <=> CCCCO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5679419513725947,B_g=0.4844187045517403,E_g=1.3172027995429636,L_g=-0.13313579153592767,A_g=-0.592520979509362,K_g=0.7105120432998197,S_h=-0.6151574360814874,B_h=0.6267468913407266,E_h=1.5600902192517745,L_h=-0.05831379923292063,A_h=-0.35017601374690366,K_h=-0.34824077264099657,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.524, MAE_g(kcal/mol): 0.315, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5529999999999999, MAE_h(kcal/mol): 0.335)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.524, MAE_g(kcal/mol): 0.315, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5529999999999999, MAE_h(kcal/mol): 0.335)"""), +) + +entry( + index = 1445, + label = "CC + CCC[CH]O <=> CCCCO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.24706578118747416,B_g=-1.0680111853224854,E_g=0.5240984776815705,L_g=-0.06353308585188223,A_g=-0.06436142768888034,K_g=0.2083243067756595,S_h=0.7328552815225653,B_h=-1.6295243243849267,E_h=0.7500452072549599,L_h=-0.08729843306912029,A_h=0.02438110575093577,K_h=-0.8217370936783368,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.31, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.424, MAE_h(kcal/mol): 0.332)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.31, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.424, MAE_h(kcal/mol): 0.332)"""), +) + +entry( + index = 1446, + label = "CO + CCCC[O] <=> CCCCO + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7602931885657863,B_g=-2.316996735882223,E_g=-0.4164653520829566,L_g=0.5489853850851866,A_g=-0.9985037756019882,K_g=-1.6548437288538782,S_h=-0.3431534342792559,B_h=-4.368051759335644,E_h=-0.057236221798949626,L_h=0.6634211763894133,A_h=-1.2359006817186615,K_h=-3.738563276428215,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.304, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.757, MAE_h(kcal/mol): 0.637)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.304, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.757, MAE_h(kcal/mol): 0.637)"""), +) + +entry( + index = 1447, + label = "C + C[CH]CCO <=> CCCCO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13367824548228038,B_g=-0.333176679941606,E_g=-0.07933755488345694,L_g=0.10990556780630786,A_g=0.25120749037246476,K_g=0.28220800036065097,S_h=-0.1946383403183543,B_h=-0.8369697869286209,E_h=0.04986911077078052,L_h=0.31026166593756954,A_h=0.5081107471816334,K_h=-1.1449736715759653,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37, MAE_h(kcal/mol): 0.281)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37, MAE_h(kcal/mol): 0.281)"""), +) + +entry( + index = 1448, + label = "C + [CH2]CCCO <=> CCCCO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.02600113713125952,B_g=0.44215127948863275,E_g=-0.11011082065087374,L_g=0.0379864371621615,A_g=-0.374315214359601,K_g=0.41408295299424525,S_h=0.07654465010561373,B_h=0.5605088662158152,E_h=0.11843822177326192,L_h=0.09874860961240399,A_h=-0.6412465387175611,K_h=-0.5595265847453926,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.441, MAE_g(kcal/mol): 0.233, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.529, MAE_h(kcal/mol): 0.321)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.441, MAE_g(kcal/mol): 0.233, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.529, MAE_h(kcal/mol): 0.321)"""), +) + +entry( + index = 1449, + label = "C=O + CCCC[O] <=> CCCCO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8173974621075148,B_g=0.32205637404137455,E_g=-0.48680843409918617,L_g=0.3410129403287829,A_g=0.3068969853784356,K_g=-0.4841841298722364,S_h=-1.0436447404890186,B_h=0.9792173386715278,E_h=-0.1896902806725691,L_h=0.3489518271382427,A_h=0.8291775092938509,K_h=-1.447633651805862,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.182, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.336, MAE_h(kcal/mol): 0.26899999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.182, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.336, MAE_h(kcal/mol): 0.26899999999999996)"""), +) + +entry( + index = 1450, + label = "C=O + CCC[CH]O <=> CCCCO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34887852255089774,B_g=-3.2774627611109084,E_g=-0.20127973593180826,L_g=0.4645898136749269,A_g=0.7630274496737534,K_g=-1.3669912752676645,S_h=0.2458855773312202,B_h=-5.574366709601876,E_h=-0.11941317278494996,L_h=0.5703023590851026,A_h=1.6140423955376695,K_h=-3.181015915541137,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36200000000000004, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7709999999999999, MAE_h(kcal/mol): 0.619)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36200000000000004, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7709999999999999, MAE_h(kcal/mol): 0.619)"""), +) + +entry( + index = 1451, + label = "C=O + CC[CH]CO <=> CCCCO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4897552785104538,B_g=-1.7478892415708436,E_g=-0.3086269736397768,L_g=0.37611850720828716,A_g=0.49906496110326454,K_g=-0.865947090306086,S_h=-0.0005131321114147635,B_h=-3.756647518126218,E_h=-0.368956649024684,L_h=0.5246336011691887,A_h=1.6618369864865878,K_h=-2.736584863386075,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.177, MAE_g(kcal/mol): 0.12300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.36700000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.177, MAE_g(kcal/mol): 0.12300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.36700000000000005)"""), +) + +entry( + index = 1452, + label = "C=O + C[CH]CCO <=> CCCCO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8545775488088816,B_g=-0.5500189797667505,E_g=-0.32438012946021005,L_g=0.3620660178142571,A_g=0.3099171343770482,K_g=-0.7723884454777057,S_h=-1.0615163988837213,B_h=-0.9718062448909517,E_h=-0.22648918351974212,L_h=0.4752629615923539,A_h=1.215140822582567,K_h=-2.2694000673191366,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.187)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.187)"""), +) + +entry( + index = 1453, + label = "C=O + [CH2]CCCO <=> CCCCO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7517092213876906,B_g=-0.036234457524616806,E_g=-0.45132168336548806,L_g=0.34107158399865883,A_g=0.13340701850910403,K_g=-0.8223675131295035,S_h=-0.9360922499364842,B_h=0.3997152538746318,E_h=-0.21252465963052602,L_h=0.34367389684940514,A_h=0.5135792693975679,K_h=-1.851512606241688,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.157, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.285, MAE_h(kcal/mol): 0.237)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.157, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.285, MAE_h(kcal/mol): 0.237)"""), +) + +entry( + index = 1454, + label = "[H][H] + CCCC[O] <=> CCCCO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6011929121922714,B_g=-0.1241119968337623,E_g=-0.23626801547156062,L_g=0.2627822847142349,A_g=-0.2278673097618275,K_g=0.4273510833036841,S_h=-0.6041250956860701,B_h=0.0536076447253738,E_h=0.008877185527475408,L_h=0.2588678197500137,A_h=-0.24281411512146614,K_h=-0.7694122792314999,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.254, MAE_h(kcal/mol): 0.187)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.254, MAE_h(kcal/mol): 0.187)"""), +) + +entry( + index = 1455, + label = "[H][H] + CCC[CH]O <=> CCCCO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.146469895973977,B_g=0.020320031612024635,E_g=-0.0021478244092075103,L_g=0.046401803789363615,A_g=0.13462387465903047,K_g=1.3643376492057768,S_h=0.23399557326386666,B_h=0.1034767554961543,E_h=0.3370764839883582,L_h=0.06653857393302584,A_h=0.08828804499827732,K_h=0.4137824041861308,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.17300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.17300000000000001)"""), +) + +entry( + index = 1456, + label = "[H][H] + CC[CH]CO <=> CCCCO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2890693097361398,B_g=-0.6530339163626316,E_g=-0.23428146115451204,L_g=0.10519208284002651,A_g=-0.008122148277822257,K_g=0.7944971090209473,S_h=0.836529959404551,B_h=-1.1329663801688599,E_h=-0.0475233639757416,L_h=0.0896148580292212,A_h=-0.3629163510274588,K_h=-0.3868063160431832,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.268, MAE_h(kcal/mol): 0.212)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.268, MAE_h(kcal/mol): 0.212)"""), +) + +entry( + index = 1457, + label = "[H][H] + C[CH]CCO <=> CCCCO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15177714809775256,B_g=1.977911706200613,E_g=-0.0946508831798204,L_g=-0.05568949500597085,A_g=-0.38918138467316016,K_g=1.6300081346614033,S_h=-0.6781847202806894,B_h=3.901871236115331,E_h=0.252849513128992,L_h=-0.09418173382081259,A_h=-0.8096564976838865,K_h=1.0942175752983108,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.209, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.573, MAE_h(kcal/mol): 0.43200000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.209, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.573, MAE_h(kcal/mol): 0.43200000000000005)"""), +) + +entry( + index = 1458, + label = "[H][H] + [CH2]CCCO <=> CCCCO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.012307840215219829,B_g=0.06724229797153751,E_g=-0.12974178914185572,L_g=0.0867999618751745,A_g=0.08957820573554873,K_g=0.9772747671068861,S_h=0.10532403109724747,B_h=0.26333206911932217,E_h=0.10470827256354977,L_h=0.09502473657527971,A_h=-0.08207181599142417,K_h=0.08041513231742795,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.035, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.183, MAE_h(kcal/mol): 0.122)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.035, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.183, MAE_h(kcal/mol): 0.122)"""), +) + +entry( + index = 1459, + label = "O + CCCC[O] <=> CCCCO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9565588907231988,B_g=-2.0620873638488377,E_g=-0.5406140012103914,L_g=0.5366115707413562,A_g=-1.7450963367930004,K_g=-1.3749301620771246,S_h=-0.4981193319265145,B_h=-4.266693506413759,E_h=-0.21735543193655935,L_h=0.5081913822277128,A_h=-2.1405745855190927,K_h=-3.200346335224004,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.297, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.728, MAE_h(kcal/mol): 0.606)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.297, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.728, MAE_h(kcal/mol): 0.606)"""), +) + +entry( + index = 1460, + label = "O + CCC[CH]O <=> CCCCO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9499248255684792,B_g=-4.469475986386139,E_g=0.09715056960828374,L_g=0.22681905416279446,A_g=0.29505829452222354,K_g=-0.7496273711070937,S_h=2.3739177479555895,B_h=-8.507532484870948,E_h=0.7417397975087752,L_h=0.20547275832794032,A_h=0.751877821938584,K_h=-2.839240607503966,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5379999999999999, MAE_g(kcal/mol): 0.431, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2930000000000001, MAE_h(kcal/mol): 1.006)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5379999999999999, MAE_g(kcal/mol): 0.431, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2930000000000001, MAE_h(kcal/mol): 1.006)"""), +) + +entry( + index = 1461, + label = "O + CC[CH]CO <=> CCCCO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5846480668285127,B_g=-1.5495710109677718,E_g=0.7794916599914329,L_g=0.14747416882060305,A_g=-1.9384665077502867,K_g=0.3380587654587807,S_h=0.2634346955416051,B_h=-5.514506183575977,E_h=1.0095361159974057,L_h=0.29392940387711103,A_h=-1.8609249152567815,K_h=-1.8254894777342248,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.46399999999999997, MAE_g(kcal/mol): 0.381, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.882, MAE_h(kcal/mol): 0.695)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.46399999999999997, MAE_g(kcal/mol): 0.381, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.882, MAE_h(kcal/mol): 0.695)"""), +) + +entry( + index = 1462, + label = "O + C[CH]CCO <=> CCCCO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.062330890619424775,B_g=-3.4814547667744806,E_g=-0.2229045891985733,L_g=0.4016578254392734,A_g=-1.0938290609853825,K_g=-1.093968339701338,S_h=0.9396841747163874,B_h=-7.681338472282039,E_h=-0.021133712531553762,L_h=0.5002598258769875,A_h=-1.2247583844422265,K_h=-3.206115406248053,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.33399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.036, MAE_h(kcal/mol): 0.804)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.33399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.036, MAE_h(kcal/mol): 0.804)"""), +) + +entry( + index = 1463, + label = "O + [CH2]CCCO <=> CCCCO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4207023572314957,B_g=-1.3372662650992806,E_g=-0.1806078423005278,L_g=0.27161548748930336,A_g=-1.0778559914029144,K_g=-0.3252377931321461,S_h=0.03808906358444445,B_h=-3.503907961878244,E_h=0.1666726402462497,L_h=0.25853061864822685,A_h=-0.9978073820222111,K_h=-1.7966148007790428,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.249, MAE_g(kcal/mol): 0.19899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.564, MAE_h(kcal/mol): 0.462)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.249, MAE_g(kcal/mol): 0.19899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.564, MAE_h(kcal/mol): 0.462)"""), +) + +entry( + index = 1464, + label = "OO + CCCC[O] <=> CCCCO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1941024060145617,B_g=-0.4540266226385173,E_g=-0.4704101979101172,L_g=0.4585641765951707,A_g=-0.4719495942443615,K_g=-0.8768181606093444,S_h=-0.7612461482012707,B_h=-2.630615751920192,E_h=-0.4135624904240959,L_h=0.6105319166200203,A_h=0.49527511393752977,K_h=-2.9490655402641948,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.203, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.395, MAE_h(kcal/mol): 0.302)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.203, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.395, MAE_h(kcal/mol): 0.302)"""), +) + +entry( + index = 1465, + label = "[O]O + CCCC[O] <=> CCCCO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.38664423513485,B_g=-5.0845674483390155,E_g=0.0009309682592810709,L_g=0.8171702178867454,A_g=0.2923973380016013,K_g=-2.787714813059189,S_h=-1.0627772377860547,B_h=-8.082666427078259,E_h=0.14230619541278292,L_h=0.9490451705203398,A_h=1.4245793590858702,K_h=-5.082155727415367,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5920000000000001, MAE_g(kcal/mol): 0.466, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.216, MAE_h(kcal/mol): 0.973)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5920000000000001, MAE_g(kcal/mol): 0.466, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.216, MAE_h(kcal/mol): 0.973)"""), +) + +entry( + index = 1466, + label = "[O]O + CCC[CH]O <=> CCCCO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2642043937087272,B_g=-7.5349858636478135,E_g=0.28637170092184505,L_g=0.722577978376801,A_g=0.946215613448824,K_g=-2.716228179480378,S_h=0.8466386619994218,B_h=-12.420560679180184,E_h=0.46676695991907247,L_h=0.8757259222579044,A_h=2.314980859730237,K_h=-5.443371412016422,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.879, MAE_g(kcal/mol): 0.6990000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.7930000000000001, MAE_h(kcal/mol): 1.449)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.879, MAE_g(kcal/mol): 0.6990000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.7930000000000001, MAE_h(kcal/mol): 1.449)"""), +) + +entry( + index = 1467, + label = "[O]O + CC[CH]CO <=> CCCCO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6409166680745088,B_g=-6.58009831751608,E_g=0.17870192302955867,L_g=0.728215101143629,A_g=0.8067902883186983,K_g=-2.6699656544069703,S_h=0.3408809920715619,B_h=-11.976672080971474,E_h=0.011171619111372853,L_h=1.0356692013858864,A_h=2.446995091079786,K_h=-5.647744601534188,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.753, MAE_g(kcal/mol): 0.593, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.6380000000000001, MAE_h(kcal/mol): 1.2830000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.753, MAE_g(kcal/mol): 0.593, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.6380000000000001, MAE_h(kcal/mol): 1.2830000000000001)"""), +) + +entry( + index = 1468, + label = "[O]O + C[CH]CCO <=> CCCCO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8987802149778963,B_g=-5.333172625860735,E_g=0.28053665576918574,L_g=0.6598439125269789,A_g=0.7629614755451429,K_g=-2.2068639238551464,S_h=-0.6013981650368374,B_h=-9.18728592332082,E_h=0.25012991293849374,L_h=0.9524318424556771,A_h=2.3169820749647543,K_h=-4.807065602485912,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.628, MAE_g(kcal/mol): 0.496, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3030000000000002, MAE_h(kcal/mol): 0.996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.628, MAE_g(kcal/mol): 0.496, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3030000000000002, MAE_h(kcal/mol): 0.996)"""), +) + +entry( + index = 1469, + label = "[O]O + [CH2]CCCO <=> CCCCO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8630515591059598,B_g=-5.139164704993547,E_g=0.11763920177120178,L_g=0.6610607686769054,A_g=0.5048706844209859,K_g=-2.4093678463956154,S_h=-0.3518326974208999,B_h=-8.471781837622808,E_h=0.14032697155446883,L_h=0.8154035773317317,A_h=1.6678992758600164,K_h=-4.572666853991648,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5920000000000001, MAE_g(kcal/mol): 0.479, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2109999999999999, MAE_h(kcal/mol): 0.985)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5920000000000001, MAE_g(kcal/mol): 0.479, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2109999999999999, MAE_h(kcal/mol): 0.985)"""), +) + +entry( + index = 1470, + label = "[OH] + CCCC[O] <=> CCCCO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3838594716319156,B_g=-2.8768971740230755,E_g=0.1449671519334052,L_g=0.37946119639121767,A_g=0.6436875814761484,K_g=-0.6430425011075128,S_h=0.09761238850855702,B_h=-5.56230810498363,E_h=0.25301078322115095,L_h=0.5658601010919978,A_h=1.7416143688941144,K_h=-2.6022028938652837,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.264, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.779, MAE_h(kcal/mol): 0.584)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.264, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.779, MAE_h(kcal/mol): 0.584)"""), +) + +entry( + index = 1471, + label = "[OH] + CCC[CH]O <=> CCCCO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9469559897810083,B_g=-4.34757045763146,E_g=0.22871031251629462,L_g=0.19030603920626682,A_g=1.169560030171467,K_g=-2.0583048471418373,S_h=2.099736599909212,B_h=-7.832800410654207,E_h=0.4178874610774489,L_h=0.30330506059853224,A_h=2.6362455442282857,K_h=-4.163473316973312,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.43, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.22, MAE_h(kcal/mol): 0.9059999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.43, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.22, MAE_h(kcal/mol): 0.9059999999999999)"""), +) + +entry( + index = 1472, + label = "[OH] + CC[CH]CO <=> CCCCO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1510367717655684,B_g=-4.597348508550698,E_g=0.08695390150859893,L_g=0.47494775186677063,A_g=0.35063783264717696,K_g=-1.2216722613150037,S_h=1.0381395659794115,B_h=-9.680794396703336,E_h=-0.05539627665659097,L_h=0.749649362483297,A_h=1.584317385369286,K_h=-3.8591933053630916,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.522, MAE_g(kcal/mol): 0.40399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.29, MAE_h(kcal/mol): 1.008)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.522, MAE_g(kcal/mol): 0.40399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.29, MAE_h(kcal/mol): 1.008)"""), +) + +entry( + index = 1473, + label = "[OH] + C[CH]CCO <=> CCCCO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.32069290871675826,B_g=-3.338444847323186,E_g=0.3318132146169896,L_g=0.34372521006054657,A_g=0.3845925175053652,K_g=-0.5556707634510474,S_h=0.2294653497659478,B_h=-7.043463944582345,E_h=0.32817730708467924,L_h=0.5984953033779767,A_h=1.7480211898280644,K_h=-2.7957050130797905,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.382, MAE_g(kcal/mol): 0.29600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.935, MAE_h(kcal/mol): 0.7120000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.382, MAE_g(kcal/mol): 0.29600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.935, MAE_h(kcal/mol): 0.7120000000000001)"""), +) + +entry( + index = 1474, + label = "[OH] + [CH2]CCCO <=> CCCCO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3143593923701531,B_g=-3.0422649926145846,E_g=0.08269490498385638,L_g=0.3883017296250206,A_g=0.12855425482686725,K_g=-0.8580301948728297,S_h=0.24098883089657644,B_h=-5.916963029017311,E_h=0.1988093713382829,L_h=0.5415742913046104,A_h=1.0141982877525457,K_h=-2.724768163906067,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8079999999999999, MAE_h(kcal/mol): 0.632)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8079999999999999, MAE_h(kcal/mol): 0.632)"""), +) + +entry( + index = 1475, + label = "CCCCOO + [CH]=O <=> CCCCO[O] + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09380788042535328,B_g=-2.966556014804704,E_g=0.0037825167070002575,L_g=0.29191352772512447,A_g=0.9127227474909089,K_g=-0.2447786780623112,S_h=0.7948049882877962,B_h=-5.848342604803688,E_h=0.03766389697784364,L_h=0.4662611582663922,A_h=1.7391366738418546,K_h=-1.921701748624493,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35200000000000004, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.77, MAE_h(kcal/mol): 0.5920000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35200000000000004, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.77, MAE_h(kcal/mol): 0.5920000000000001)"""), +) + +entry( + index = 1476, + label = "CCCCOO + C[C]=O <=> CCCCO[O] + CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.035538063944839625,B_g=-2.953581102844644,E_g=-0.06925084366478959,L_g=0.32881505699458047,A_g=1.0624766889779405,K_g=-0.5647458713643543,S_h=0.674988640272449,B_h=-5.856098230144785,E_h=-0.061627166580913106,L_h=0.5006703315661193,A_h=2.034840048732714,K_h=-2.1901138256468213,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.253, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.785, MAE_h(kcal/mol): 0.603)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.253, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.785, MAE_h(kcal/mol): 0.603)"""), +) + +entry( + index = 1477, + label = "CCCCOO + CC[C]=O <=> CCCCO[O] + CCC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.14546562312735098,B_g=-3.1272103484299314,E_g=-0.11887804929733173,L_g=0.35255108237688054,A_g=0.935527804613928,K_g=-1.0828187119661685,S_h=0.5380336797358486,B_h=-6.003909600067176,E_h=-0.049194708567206834,L_h=0.5068718996555035,A_h=1.8350410654652738,K_h=-2.778001955235981,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.754, MAE_h(kcal/mol): 0.583)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.754, MAE_h(kcal/mol): 0.583)"""), +) + +entry( + index = 1478, + label = "CCCCOO + [O][O] <=> CCCCO[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06518976952587846,B_g=-2.7119325306619637,E_g=-0.12557808858066163,L_g=0.34843869502682795,A_g=0.49065692493479685,K_g=-0.21470913633340605,S_h=0.5419041619476628,B_h=-5.093701199922199,E_h=0.07909564974521854,L_h=0.632537953740979,A_h=0.9720114977355176,K_h=-2.2514037911259477,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.319, MAE_g(kcal/mol): 0.233, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.6)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.319, MAE_g(kcal/mol): 0.233, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.6)"""), +) + +entry( + index = 1479, + label = "CCCOO + [CH]=O <=> CCCO[O] + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03051669971170944,B_g=-2.91920858183859,E_g=-0.015958408664999146,L_g=0.30856099951116633,A_g=0.914584684009471,K_g=-0.2360774235444637,S_h=0.7206647286470974,B_h=-5.79785773549921,E_h=0.004786789553626294,L_h=0.5114314449883604,A_h=1.744253334038533,K_h=-1.9985689389144248,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.583)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.583)"""), +) + +entry( + index = 1480, + label = "CCCOO + C[C]=O <=> CCCO[O] + CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11015480340328075,B_g=-3.0565080739357113,E_g=-0.18048322450204132,L_g=0.3724899301347113,A_g=0.9459590473931166,K_g=-0.889536506513696,S_h=0.5329903241265149,B_h=-5.8674897630181935,E_h=-0.10249447402573177,L_h=0.5581337975858384,A_h=1.7617584694965112,K_h=-2.71176393011107,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35100000000000003, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.763, MAE_h(kcal/mol): 0.586)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35100000000000003, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.763, MAE_h(kcal/mol): 0.586)"""), +) + +entry( + index = 1481, + label = "CCCOO + CC[C]=O <=> CCCO[O] + CCC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10316154577057096,B_g=-3.092090120632958,E_g=-0.1705138006231259,L_g=0.3626744458892204,A_g=1.0326783742222116,K_g=-0.9760579109569597,S_h=0.5355120019311818,B_h=-5.915790155619791,E_h=-0.09796425052781287,L_h=0.5579138838238034,A_h=1.8773158209871157,K_h=-2.77839046954891,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.353, MAE_g(kcal/mol): 0.264, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.764, MAE_h(kcal/mol): 0.5870000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.353, MAE_g(kcal/mol): 0.264, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.764, MAE_h(kcal/mol): 0.5870000000000001)"""), +) + +entry( + index = 1482, + label = "CCCOO + [O][O] <=> CCCO[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.037114112572756396,B_g=-2.662092741726121,E_g=-0.1156453169954187,L_g=0.34824077264099657,A_g=0.40565292544957404,K_g=-0.20207875593386837,S_h=0.5139457923342927,B_h=-5.055135656520012,E_h=0.07878777047836968,L_h=0.6328311720903589,A_h=0.9240629671531753,K_h=-2.2549590636121786,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.308, MAE_g(kcal/mol): 0.22899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.759, MAE_h(kcal/mol): 0.606)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.308, MAE_g(kcal/mol): 0.22899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.759, MAE_h(kcal/mol): 0.606)"""), +) + +entry( + index = 1483, + label = "CC + C[CH]O <=> CCO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5506420687591828,B_g=-1.6743354186289043,E_g=-0.04135844818002995,L_g=0.0633864766771923,A_g=0.449327798589705,K_g=-0.06400223521089,S_h=1.158417732895032,B_h=-2.403298226563452,E_h=0.22593939911465488,L_h=0.028654763193147297,A_h=0.6908810748088375,K_h=-1.2960690870114098,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.20800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.503, MAE_h(kcal/mol): 0.385)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.20800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.503, MAE_h(kcal/mol): 0.385)"""), +) + +entry( + index = 1484, + label = "CC + [CH2]CO <=> CCO + C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07614880533395091,B_g=0.2944571969059948,E_g=-0.09252505014681636,L_g=0.04359423809405141,A_g=-0.007044570843851253,K_g=0.38913007146201867,S_h=-0.04647510837670858,B_h=0.5254692734649213,E_h=0.1363392020029027,L_h=0.07515186294605937,A_h=0.051884986922767086,K_h=-0.6885719803074711,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.068, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.068, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.134)"""), +) + +entry( + index = 1485, + label = "C + C[CH]O <=> CCO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.056202627117385606,B_g=-0.3995393228650039,E_g=-0.005358565334917031,L_g=0.07159659045982851,A_g=0.3920989072494898,K_g=0.26691666344049103,S_h=0.023919286850662476,B_h=-0.559871116305914,E_h=0.1430099194512946,L_h=0.14674112294715339,A_h=0.7683420322562634,K_h=-0.9748630461832367,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.253, MAE_h(kcal/mol): 0.16699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.253, MAE_h(kcal/mol): 0.16699999999999998)"""), +) + +entry( + index = 1486, + label = "C + [CH2]CO <=> CCO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06408287025696947,B_g=-1.592219619885073,E_g=-0.03222469659684715,L_g=0.16589561162039304,A_g=0.4634242707361419,K_g=0.2801774632911954,S_h=0.6721004395310572,B_h=-3.7046452438636996,E_h=-0.05752944014832949,L_h=0.3754294440872445,A_h=1.082012361505374,K_h=-1.4582701474296165,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.172, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.515, MAE_h(kcal/mol): 0.395)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.172, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.515, MAE_h(kcal/mol): 0.395)"""), +) + +entry( + index = 1487, + label = "[H][H] + C[CH]O <=> CCO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07120074568816569,B_g=0.04910674306239287,E_g=-0.033984006693126345,L_g=0.07839192570670689,A_g=0.005541826803279445,K_g=1.2024664594306225,S_h=0.09539858997073905,B_h=0.1976731502344359,E_h=0.3295700942442336,L_h=0.09668142024927595,A_h=-0.018846609406390817,K_h=0.16314668959495682,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.29600000000000004, MAE_h(kcal/mol): 0.187)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.29600000000000004, MAE_h(kcal/mol): 0.187)"""), +) + +entry( + index = 1488, + label = "[H][H] + [CH2]CO <=> CCO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.22582211177490294,B_g=-0.7799681398091752,E_g=-0.17462618797317853,L_g=0.11904664984822513,A_g=0.1113789900119417,K_g=0.9901323917271933,S_h=0.7996724128875019,B_h=-1.386556269630036,E_h=-0.010299294521967754,L_h=0.11412791203737793,A_h=-0.046423795165567106,K_h=-0.17793222486243654,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27699999999999997, MAE_h(kcal/mol): 0.21600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27699999999999997, MAE_h(kcal/mol): 0.21600000000000003)"""), +) + +entry( + index = 1489, + label = "O + C[CH]O <=> CCO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.125893298306245,B_g=-3.535040420123651,E_g=0.11972105205179882,L_g=0.3240502588171577,A_g=0.5831893055403478,K_g=-0.7801953840299446,S_h=1.1211056979364444,B_h=-7.068482800243181,E_h=0.5808875414977158,L_h=0.36569459488783296,A_h=1.0155324312422243,K_h=-2.776242645139702,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39799999999999996, MAE_g(kcal/mol): 0.29600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.958, MAE_h(kcal/mol): 0.738)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39799999999999996, MAE_g(kcal/mol): 0.29600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.958, MAE_h(kcal/mol): 0.738)"""), +) + +entry( + index = 1490, + label = "O + [CH2]CO <=> CCO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6046382277974849,B_g=-3.0750541345339877,E_g=0.2909678985483744,L_g=0.3691179191168429,A_g=-1.4210020952234357,K_g=-0.5220166274009734,S_h=0.37124375214984695,B_h=-7.58162224211668,E_h=0.34280890271873454,L_h=0.5460971843437948,A_h=-0.9262401133973206,K_h=-2.8236120694820195,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.505, MAE_g(kcal/mol): 0.40299999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.109, MAE_h(kcal/mol): 0.885)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.505, MAE_g(kcal/mol): 0.40299999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.109, MAE_h(kcal/mol): 0.885)"""), +) + +entry( + index = 1491, + label = "[O]O + C[CH]O <=> CCO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4375697427795724,B_g=-7.3692002089084365,E_g=0.27531736915022414,L_g=0.7713401898786726,A_g=0.7155260770742152,K_g=-2.71737173104296,S_h=0.5816352482886344,B_h=-12.27214088118283,E_h=0.44584583069081907,L_h=0.9628924070698038,A_h=2.175628839187456,K_h=-5.575568904834334,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.862, MAE_g(kcal/mol): 0.6779999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.7830000000000001, MAE_h(kcal/mol): 1.4380000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.862, MAE_g(kcal/mol): 0.6779999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.7830000000000001, MAE_h(kcal/mol): 1.4380000000000002)"""), +) + +entry( + index = 1492, + label = "[O]O + [CH2]CO <=> CCO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6374200392581538,B_g=-6.682035676677988,E_g=0.2691231315195745,L_g=0.7205767631422834,A_g=0.9716083225051202,K_g=-2.1966159425443195,S_h=0.4103224276634484,B_h=-12.224544212619746,E_h=0.10333014632146438,L_h=1.0353833134952408,A_h=2.753408266181745,K_h=-5.0211223279919475,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.7709999999999999, MAE_g(kcal/mol): 0.605, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.673, MAE_h(kcal/mol): 1.31)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.7709999999999999, MAE_g(kcal/mol): 0.605, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.673, MAE_h(kcal/mol): 1.31)"""), +) + +entry( + index = 1493, + label = "[OH] + C[CH]O <=> CCO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.036886868351987,B_g=-2.1124769371897676,E_g=0.27521474272794116,L_g=0.2044098418114383,A_g=0.754076959558933,K_g=-0.014360368660878883,S_h=0.6128996547912625,B_h=-4.918657175801154,E_h=0.3506964763170529,L_h=0.3693891460900193,A_h=1.8861343628447154,K_h=-1.930293046261323,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.266, MAE_g(kcal/mol): 0.20199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6609999999999999, MAE_h(kcal/mol): 0.499)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.266, MAE_g(kcal/mol): 0.20199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6609999999999999, MAE_h(kcal/mol): 0.499)"""), +) + +entry( + index = 1494, + label = "[OH] + [CH2]CO <=> CCO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24005053217856087,B_g=-4.636859681129635,E_g=0.17498538045116885,L_g=0.48342176216384874,A_g=0.5294423820990185,K_g=-0.9844366252904894,S_h=0.94488880041788,B_h=-9.795508745439474,E_h=0.03658631954387264,L_h=0.780144070818803,A_h=1.9044385183047532,K_h=-3.613564294087579,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.524, MAE_g(kcal/mol): 0.402, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2930000000000001, MAE_h(kcal/mol): 1.003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.524, MAE_g(kcal/mol): 0.402, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2930000000000001, MAE_h(kcal/mol): 1.003)"""), +) + +entry( + index = 1495, + label = "CCOO + [CH]=O <=> CCO[O] + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08817808811725987,B_g=-2.7410197909204457,E_g=-0.04485507699638483,L_g=0.3371204667407651,A_g=0.7361173356594163,K_g=-0.3690885972819049,S_h=0.5253959688775763,B_h=-5.504617394743141,E_h=0.001568718169182277,L_h=0.5078321897497224,A_h=1.628124206766638,K_h=-2.0725625893804334,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.331, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7509999999999999, MAE_h(kcal/mol): 0.574)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.331, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7509999999999999, MAE_h(kcal/mol): 0.574)"""), +) + +entry( + index = 1496, + label = "CCOO + C[CH]C <=> CCO[O] + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15503920223460355,B_g=-2.6907694962954714,E_g=0.18829749351301472,L_g=0.2410254831902489,A_g=0.5270453220928382,K_g=-0.5290172154924178,S_h=0.47507236966525707,B_h=-5.5619269211294355,E_h=0.2092259532000026,L_h=0.42342928788072837,A_h=1.4758705788511433,K_h=-2.3688524009700527,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.368, MAE_g(kcal/mol): 0.28800000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.782, MAE_h(kcal/mol): 0.624)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.368, MAE_g(kcal/mol): 0.28800000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.782, MAE_h(kcal/mol): 0.624)"""), +) + +entry( + index = 1497, + label = "CCOO + [CH2]CC <=> CCO[O] + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3101663699740211,B_g=-2.5540637713558443,E_g=0.09940835089850868,L_g=0.29312305341631645,A_g=0.3313660566341853,K_g=-0.656625841142535,S_h=0.2435471609949158,B_h=-5.280473958018438,E_h=0.175725756783353,L_h=0.47650180911848394,A_h=1.2454962522021176,K_h=-2.5756812941638745,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.772, MAE_h(kcal/mol): 0.6)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.772, MAE_h(kcal/mol): 0.6)"""), +) + +entry( + index = 1498, + label = "CCOO + [O][O] <=> CCO[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12212544251671373,B_g=-2.4520017943954473,E_g=-0.16916499621597852,L_g=0.38462916979903783,A_g=0.23474328005478534,K_g=-0.32672587625524896,S_h=0.2923093724967873,B_h=-4.7369131123967785,E_h=0.03322163898473869,L_h=0.64563015304079,A_h=0.8318018135208008,K_h=-2.3399264108037285,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.297, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.586)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.297, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.586)"""), +) + +entry( + index = 1499, + label = "CC(C)OO + [CH2]O <=> CO + CC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12052007205385896,B_g=-4.61829895961389,E_g=0.2929324614892195,L_g=0.46728742248922167,A_g=-0.29595261048783217,K_g=-1.4866097008971804,S_h=0.934347600757674,B_h=-8.5563753314189,E_h=0.4729025538798461,L_h=0.5833285842563032,A_h=1.0723068341409003,K_h=-3.786958964993362,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.67, MAE_g(kcal/mol): 0.5670000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.357, MAE_h(kcal/mol): 1.141)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.67, MAE_g(kcal/mol): 0.5670000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.357, MAE_h(kcal/mol): 1.141)"""), +) + +entry( + index = 1500, + label = "CCOO + [CH2]O <=> CO + CCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11018412523821873,B_g=-4.456149212406824,E_g=0.8149564193489275,L_g=0.30178765564049137,A_g=-0.29068934111646355,K_g=-1.1006317266909953,S_h=0.9734189458125411,B_h=-8.276894261707481,E_h=0.9639626540450403,L_h=0.3942760534936353,A_h=1.049391820136864,K_h=-3.277015603128105,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.725, MAE_g(kcal/mol): 0.586, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.4080000000000001, MAE_h(kcal/mol): 1.1420000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.725, MAE_g(kcal/mol): 0.586, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.4080000000000001, MAE_h(kcal/mol): 1.1420000000000001)"""), +) + +entry( + index = 1501, + label = "COO + [CH2]O <=> CO + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0631519019976884,B_g=-4.76565584109474,E_g=0.13961591705722265,L_g=0.4565189786082461,A_g=0.45580792411099996,K_g=-1.4930898264184755,S_h=1.0873782572990256,B_h=-8.512612492773954,E_h=0.2738659383207938,L_h=0.5589621394228365,A_h=1.7110023732188564,K_h=-3.7175321903189444,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.462, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2919999999999998, MAE_h(kcal/mol): 1.044)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.462, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2919999999999998, MAE_h(kcal/mol): 1.044)"""), +) + +entry( + index = 1502, + label = "C + [CH2]O <=> CO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11716272195345952,B_g=-0.606632112573268,E_g=0.011310897827328288,L_g=0.1052653874273715,A_g=0.3939315219331139,K_g=0.3897018472433094,S_h=0.017798353807357798,B_h=-0.8805347031877343,E_h=0.12166362361644044,L_h=0.1506629183701091,A_h=0.7449871907281571,K_h=-0.7379792721779783,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.217, MAE_h(kcal/mol): 0.162)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.217, MAE_h(kcal/mol): 0.162)"""), +) + +entry( + index = 1503, + label = "C=O + [CH2]O <=> CO + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5206751534525605,B_g=-3.325323326188437,E_g=-0.1827703276272043,L_g=0.519898124826704,A_g=0.5926529277665828,K_g=-1.3597561124967166,S_h=0.05651783684296896,B_h=-5.682615593734188,E_h=-0.12775523482480713,L_h=0.5850219202239719,A_h=1.6222598397790406,K_h=-3.143161426636196,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.387, MAE_g(kcal/mol): 0.301, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.7020000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.387, MAE_g(kcal/mol): 0.301, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.7020000000000001)"""), +) + +entry( + index = 1504, + label = "[H][H] + C[O] <=> CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4125435566600009,B_g=-0.2743717399734741,E_g=-0.16247228739138314,L_g=0.20083257794900394,A_g=0.21589667064839452,K_g=0.7328699424400342,S_h=-0.2715201915257549,B_h=-0.43440298460626986,E_h=-0.04684163131343341,L_h=0.1939566076560461,A_h=0.5414130212124515,K_h=-0.3438424974002986,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.086, MAE_h(kcal/mol): 0.069)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.086, MAE_h(kcal/mol): 0.069)"""), +) + +entry( + index = 1505, + label = "[H][H] + [CH2]O <=> CO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.014074480770233513,B_g=-0.10114566961858439,E_g=-0.030502038794240446,L_g=0.10749384688265848,A_g=0.1067388096330053,K_g=1.3040006433621352,S_h=0.051459820316166284,B_h=-0.05361497518410829,E_h=0.26075907810351384,L_h=0.12683892748299505,A_h=0.19732861867391455,K_h=0.3318498669106621,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22699999999999998, MAE_h(kcal/mol): 0.15)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22699999999999998, MAE_h(kcal/mol): 0.15)"""), +) + +entry( + index = 1506, + label = "O + C[O] <=> CO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8946751580865782,B_g=-2.033139382306311,E_g=-0.5185933031719635,L_g=0.5156684501368994,A_g=-1.2721424697020127,K_g=-1.099297583201317,S_h=-0.4846166269375717,B_h=-4.286471084079431,E_h=-0.34675268951789373,L_h=0.5334814648617262,A_h=-1.3463780253062603,K_h=-2.8846161470705,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.268, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.664, MAE_h(kcal/mol): 0.555)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.268, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.664, MAE_h(kcal/mol): 0.555)"""), +) + +entry( + index = 1507, + label = "O + [CH2]O <=> CO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.20665296218419427,B_g=-2.861657150314057,E_g=0.15264947268715767,L_g=0.3363141162799705,A_g=0.638116432837931,K_g=-0.4710992610311599,S_h=0.6312697843799111,B_h=-6.206376870313973,E_h=0.5234900496066073,L_h=0.4044800520520547,A_h=1.2440668127488907,K_h=-2.3128696876147017,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.226, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8190000000000001, MAE_h(kcal/mol): 0.63)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.226, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8190000000000001, MAE_h(kcal/mol): 0.63)"""), +) + +entry( + index = 1508, + label = "OO + [CH2]O <=> CO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.38472446576258623,B_g=-3.7010166667901236,E_g=1.5463162872896556,L_g=0.11074857056077496,A_g=-0.48217558417898426,K_g=-0.4919397552133338,S_h=0.7117362299084805,B_h=-7.216294170165572,E_h=1.6835278138819632,L_h=0.17376119384250793,A_h=0.7930090258978446,K_h=-2.6117691425138014,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8029999999999999, MAE_g(kcal/mol): 0.5489999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.369, MAE_h(kcal/mol): 1.051)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8029999999999999, MAE_g(kcal/mol): 0.5489999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.369, MAE_h(kcal/mol): 1.051)"""), +) + +entry( + index = 1509, + label = "[O]O + [CH2]O <=> CO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6380064759569135,B_g=-7.746916756120845,E_g=0.3088322264843427,L_g=0.8413167489581773,A_g=0.8590198068019868,K_g=-2.831235746565896,S_h=0.38770063200879185,B_h=-13.097609178357024,E_h=0.3801209376773223,L_h=1.0508285900488252,A_h=2.6141735329787164,K_h=-5.695194660922584,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.92, MAE_g(kcal/mol): 0.721, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.919, MAE_h(kcal/mol): 1.5490000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.92, MAE_g(kcal/mol): 0.721, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.919, MAE_h(kcal/mol): 1.5490000000000002)"""), +) + +entry( + index = 1510, + label = "[OH] + [CH2]O <=> CO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07784214130161964,B_g=-2.066514960924474,E_g=0.2888787178090429,L_g=0.20786981833412072,A_g=0.8468365843852532,K_g=0.2700760911550591,S_h=0.6177597489322338,B_h=-4.933765251252952,E_h=0.29747734590460745,L_h=0.36944045930116076,A_h=2.0694984576294138,K_h=-1.5499302034457623,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.266, MAE_g(kcal/mol): 0.20199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.518)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.266, MAE_g(kcal/mol): 0.20199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.518)"""), +) + +entry( + index = 1511, + label = "COCOO + [CH2]OC <=> COC + COCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0805609306759436,B_g=-1.2598272990280586,E_g=0.4408684492100958,L_g=0.3458437126348161,A_g=-0.12816574051393895,K_g=-0.6655323485049484,S_h=-0.85496606312181,B_h=-3.7470592781014966,E_h=0.3754587659221824,L_h=0.5894495172996079,A_h=1.1071265131297594,K_h=-2.560668514675626,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5329999999999999, MAE_g(kcal/mol): 0.406, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7659999999999999, MAE_h(kcal/mol): 0.5920000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5329999999999999, MAE_g(kcal/mol): 0.406, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7659999999999999, MAE_h(kcal/mol): 0.5920000000000001)"""), +) + +entry( + index = 1512, + label = "COO + [CH2]OC <=> COC + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3306330107607356,B_g=-2.757659932247753,E_g=0.35150282677784755,L_g=0.2426675059467762,A_g=0.4059094915052815,K_g=-0.5822216849873942,S_h=0.33780952986180784,B_h=-5.706087722602047,E_h=0.309352689054492,L_h=0.407940028574737,A_h=1.6160802630658597,K_h=-2.5410375461846435,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38, MAE_g(kcal/mol): 0.305, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8240000000000001, MAE_h(kcal/mol): 0.66)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38, MAE_g(kcal/mol): 0.305, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8240000000000001, MAE_h(kcal/mol): 0.66)"""), +) + +entry( + index = 1513, + label = "CO + [CH2]OC <=> COC + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2576363026826183,B_g=-2.0721007704801604,E_g=-0.006626734695984947,L_g=0.31165445309712386,A_g=0.404751279025231,K_g=-0.43290024056569804,S_h=0.20204210364019587,B_h=-4.368410951813634,E_h=0.23712567914349678,L_h=0.47606198159441415,A_h=1.121200993899993,K_h=-2.248251693870114,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.597, MAE_h(kcal/mol): 0.43799999999999994)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.597, MAE_h(kcal/mol): 0.43799999999999994)"""), +) + +entry( + index = 1514, + label = "C + [CH2]OC <=> COC + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07153061633121804,B_g=-0.13924206366176334,E_g=-0.17128349879024807,L_g=0.09270831161517878,A_g=0.3804801301553126,K_g=0.4914192926431845,S_h=0.06461066328585323,B_h=-0.20144833648270166,E_h=-0.04768463406790052,L_h=0.1404442588942208,A_h=0.5365382661540112,K_h=-0.5625394032852707,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.142, MAE_h(kcal/mol): 0.096)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.142, MAE_h(kcal/mol): 0.096)"""), +) + +entry( + index = 1515, + label = "[H][H] + [CH2]OC <=> COC + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.008965151032289368,B_g=0.028801372367837228,E_g=-0.07864849176241427,L_g=0.09076574005053717,A_g=0.1048402208207707,K_g=1.3562155009279544,S_h=0.11411325111990892,B_h=0.09795692006907836,E_h=0.19688146069111032,L_h=0.10186405457456506,A_h=0.14739353377452358,K_h=0.42253497191511985,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18600000000000003, MAE_h(kcal/mol): 0.121)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18600000000000003, MAE_h(kcal/mol): 0.121)"""), +) + +entry( + index = 1516, + label = "O + [CH2]OC <=> COC + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.18697068048207086,B_g=-2.4952588313877118,E_g=0.11129102450712773,L_g=0.26962160271352026,A_g=0.38569208631553975,K_g=-0.12444186747681465,S_h=0.4430455954542413,B_h=-5.5227236278173475,E_h=0.4722794648874139,L_h=0.34516197997250797,A_h=0.8515134170578621,K_h=-1.8196251107466275,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.221, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.738, MAE_h(kcal/mol): 0.557)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.221, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.738, MAE_h(kcal/mol): 0.557)"""), +) + +entry( + index = 1517, + label = "O=CO + [CH2]OC <=> COC + [O]C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4299973789068373,B_g=-3.574507609950181,E_g=-0.034174598620223255,L_g=0.47831243242590454,A_g=0.7171461084545391,K_g=-1.155375592520216,S_h=0.034460486510868624,B_h=-6.436238064851582,E_h=0.0520975702260675,L_h=0.6794602201004919,A_h=1.6420960611145883,K_h=-3.1374216774470853,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.331, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.922, MAE_h(kcal/mol): 0.708)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.331, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.922, MAE_h(kcal/mol): 0.708)"""), +) + +entry( + index = 1518, + label = "O=COO + [CH2]OC <=> COC + [O]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.036498354039058684,B_g=-0.02243853418629416,E_g=0.49138264034951207,L_g=-0.1319995704320807,A_g=-0.31572285769476954,K_g=0.9975508159665039,S_h=0.2732135274934236,B_h=-0.691035014442262,E_h=0.5671649227467381,L_h=-0.0861402205890698,A_h=0.12335695958410915,K_h=-0.04282453992692927,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.408, MAE_g(kcal/mol): 0.303, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45899999999999996, MAE_h(kcal/mol): 0.35)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.408, MAE_g(kcal/mol): 0.303, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45899999999999996, MAE_h(kcal/mol): 0.35)"""), +) + +entry( + index = 1519, + label = "OO + [CH2]OC <=> COC + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.49682184073050856,B_g=-2.3671370736261803,E_g=0.04808047883956334,L_g=0.29587197544175264,A_g=0.34372521006054657,K_g=-0.26792093628711705,S_h=0.1499591943315974,B_h=-5.257353691169836,E_h=-0.035090905962035325,L_h=0.4452740549095283,A_h=1.5029712847925767,K_h=-2.1231940678596017,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.358, MAE_g(kcal/mol): 0.28300000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.769, MAE_h(kcal/mol): 0.603)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.358, MAE_g(kcal/mol): 0.28300000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.769, MAE_h(kcal/mol): 0.603)"""), +) + +entry( + index = 1520, + label = "[O]O + [CH2]OC <=> COC + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6839977740571453,B_g=-4.846906645707901,E_g=0.23433277436565347,L_g=0.5879541037177706,A_g=0.6872011845241204,K_g=-1.7726295397997696,S_h=-0.2663375572004658,B_h=-7.9787791658929725,E_h=0.3426622935440446,L_h=0.7761929535609094,A_h=1.8949235828673767,K_h=-4.034244659942871,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.586, MAE_g(kcal/mol): 0.462, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.158, MAE_h(kcal/mol): 0.909)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.586, MAE_g(kcal/mol): 0.462, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.158, MAE_h(kcal/mol): 0.909)"""), +) + +entry( + index = 1521, + label = "[OH] + [CH2]OC <=> COC + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08611089875413182,B_g=-2.84136644053697,E_g=0.29186221451398303,L_g=0.2645635861867176,A_g=0.8222282344135482,K_g=-0.07411826826449534,S_h=0.5446237621381611,B_h=-5.794258480260573,E_h=0.31284198741211233,L_h=0.4533888727286161,A_h=2.0435559641680303,K_h=-1.9711090404950002,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.358, MAE_g(kcal/mol): 0.28, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8029999999999999, MAE_h(kcal/mol): 0.63)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.358, MAE_g(kcal/mol): 0.28, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8029999999999999, MAE_h(kcal/mol): 0.63)"""), +) + +entry( + index = 1522, + label = "COO + CO[C]=O <=> COC=O + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3045585690421312,B_g=-2.89459290140815,E_g=-0.05954531630031606,L_g=0.3954415964324203,A_g=0.47509436104146063,K_g=-0.8195526169754568,S_h=0.23804931694404333,B_h=-5.619214456139527,E_h=0.03995833056174109,L_h=0.6009143547603606,A_h=1.4326355332350817,K_h=-2.7295256316247554,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.556)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.556)"""), +) + +entry( + index = 1523, + label = "CO + CO[C]=O <=> COC=O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0939471591413087,B_g=-2.272002380169883,E_g=-0.12084261223817681,L_g=0.3212720149567834,A_g=-0.0219107411574104,K_g=-0.39516303900050936,S_h=0.5178749182159829,B_h=-4.690364699432726,E_h=0.05171638637187367,L_h=0.4846972619836512,A_h=0.22230349158234455,K_h=-2.106304690935321,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.245, MAE_g(kcal/mol): 0.18100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.623, MAE_h(kcal/mol): 0.47100000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.245, MAE_g(kcal/mol): 0.18100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.623, MAE_h(kcal/mol): 0.47100000000000003)"""), +) + +entry( + index = 1524, + label = "CO + [CH2]OC=O <=> COC=O + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.020664563172545974,B_g=-2.628915085493789,E_g=-0.9855361941006637,L_g=0.31344308502834106,A_g=-0.8475036561300924,K_g=0.3372230931630481,S_h=0.5594606106167822,B_h=-4.937335184656651,E_h=-0.7897176499260556,L_h=0.48500514125050004,A_h=-0.6321934221804577,K_h=-1.535313268729176,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6829999999999999, MAE_g(kcal/mol): 0.525, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8109999999999999, MAE_h(kcal/mol): 0.631)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6829999999999999, MAE_g(kcal/mol): 0.525, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8109999999999999, MAE_h(kcal/mol): 0.631)"""), +) + +entry( + index = 1525, + label = "C + CO[C]=O <=> COC=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06527773503069242,B_g=-0.25751168488413184,E_g=-0.1119727571694359,L_g=0.05380556711120521,A_g=0.3985936936882538,K_g=0.7097203537564939,S_h=0.28222266127811996,B_h=-0.4610858543998375,E_h=0.040984594784570616,L_h=0.11987499168522327,A_h=0.2749215243785613,K_h=-0.18606903405772776,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.14800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.14800000000000002)"""), +) + +entry( + index = 1526, + label = "C + [CH2]OC=O <=> COC=O + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.02853014539466085,B_g=-0.10651889587097041,E_g=-0.10443704559037338,L_g=0.05611466161257165,A_g=0.32393297147740574,K_g=0.5545931860170764,S_h=0.16209843399592383,B_h=-0.20990035540357627,E_h=0.02564194465326919,L_h=0.14741552515072706,A_h=0.315744849070973,K_h=-0.5820677453539698,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.25, MAE_h(kcal/mol): 0.163)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.25, MAE_h(kcal/mol): 0.163)"""), +) + +entry( + index = 1527, + label = "C=O + CO[C]=O <=> COC=O + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3740219960102212,B_g=-0.15731164444229753,E_g=-0.36771780149855404,L_g=0.2326174470217813,A_g=0.16212775583086178,K_g=-0.10579318045625526,S_h=-0.2980417912271637,B_h=-0.03395468485818835,E_h=-0.15174782626281458,L_h=0.2141740128457878,A_h=0.3061492785875169,K_h=-0.9304477967109218,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.157, MAE_h(kcal/mol): 0.122)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.157, MAE_h(kcal/mol): 0.122)"""), +) + +entry( + index = 1528, + label = "C=O + [CH2]OC=O <=> COC=O + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3935356771614512,B_g=-0.17005198172285266,E_g=-0.3904129017405556,L_g=0.24964610266201695,A_g=0.23510980299151016,K_g=-0.2400358712610919,S_h=-0.3816896558465046,B_h=-0.005637122766827903,E_h=-0.23568890923153538,L_h=0.2707651542761017,A_h=0.47991780288875935,K_h=-1.337566813907395,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20800000000000002, MAE_h(kcal/mol): 0.16399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20800000000000002, MAE_h(kcal/mol): 0.16399999999999998)"""), +) + +entry( + index = 1529, + label = "[H][H] + CO[C]=O <=> COC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10467162026987727,B_g=-0.0876796169233141,E_g=-0.08783355655673854,L_g=0.11706009553117656,A_g=0.22031693726529597,K_g=1.2656037005108418,S_h=0.04513363442829571,B_h=-0.13028424308820846,E_h=0.11117373716737576,L_h=0.1586971011431174,A_h=0.2165857337694372,K_h=0.32578024707849884,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.121)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.121)"""), +) + +entry( + index = 1530, + label = "[H][H] + [CH2]OC=O <=> COC=O + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03468040027290352,B_g=0.07196311339655334,E_g=-0.07295272532571039,L_g=0.06750619448597939,A_g=0.12462512894517706,K_g=1.2894203609392214,S_h=0.13788592879588146,B_h=0.15288404736666156,E_h=0.14372097394854075,L_h=0.11133500725953469,A_h=0.07441881707260971,K_h=0.22927475783885085,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.215, MAE_h(kcal/mol): 0.13699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.215, MAE_h(kcal/mol): 0.13699999999999998)"""), +) + +entry( + index = 1531, + label = "O + CO[C]=O <=> COC=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.47228679534614837,B_g=-2.0110160578456,E_g=-0.42155269044469723,L_g=0.4122136860169485,A_g=-0.5172078464711437,K_g=-0.5141510451788586,S_h=-0.04120450854660551,B_h=-4.284719104441886,E_h=-0.23797601235669832,L_h=0.4912946748446982,A_h=-0.4962500649492178,K_h=-2.035785677909464,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.271, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.631, MAE_h(kcal/mol): 0.509)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.271, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.631, MAE_h(kcal/mol): 0.509)"""), +) + +entry( + index = 1532, + label = "O + [CH2]OC=O <=> COC=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.14778937854618637,B_g=-3.293589770326801,E_g=0.18214723863477206,L_g=0.34563112933151574,A_g=-0.6651804864856926,K_g=-0.428531287159938,S_h=0.8298225896624867,B_h=-7.745142785107096,E_h=0.22110862680862162,L_h=0.5690708420177073,A_h=-0.11098314524027886,K_h=-2.66202676759751,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.493, MAE_g(kcal/mol): 0.36700000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.08, MAE_h(kcal/mol): 0.7879999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.493, MAE_g(kcal/mol): 0.36700000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.08, MAE_h(kcal/mol): 0.7879999999999999)"""), +) + +entry( + index = 1533, + label = "OO + CO[C]=O <=> COC=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.42117150659050345,B_g=-2.083924800418903,E_g=-0.20072262106798652,L_g=0.35645821688236723,A_g=0.22953132389455824,K_g=-0.4898872267676747,S_h=0.20300239373441498,B_h=-4.747857487287383,E_h=-0.2112271684345202,L_h=0.5218553573088145,A_h=1.2062563065963574,K_h=-2.3131482450466123,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.596, MAE_h(kcal/mol): 0.46299999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.596, MAE_h(kcal/mol): 0.46299999999999997)"""), +) + +entry( + index = 1534, + label = "[O]O + CO[C]=O <=> COC=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6079882474391498,B_g=-4.818039299211454,E_g=0.29388542112470406,L_g=0.5482450087530024,A_g=0.6721370918247298,K_g=-1.6307778328285252,S_h=-0.11519815901261443,B_h=-8.025320248398291,E_h=0.35057918897730095,L_h=0.7076531643933659,A_h=1.9480254259400704,K_h=-3.6976666471484587,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.579, MAE_g(kcal/mol): 0.45399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.172, MAE_h(kcal/mol): 0.935)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.579, MAE_g(kcal/mol): 0.45399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.172, MAE_h(kcal/mol): 0.935)"""), +) + +entry( + index = 1535, + label = "[O]O + [CH2]OC=O <=> COC=O + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.580403731221239,B_g=-4.783564151783116,E_g=0.1818466898266577,L_g=0.5694520258719011,A_g=0.7211192170886361,K_g=-1.7991364785837096,S_h=-0.12749866876909974,B_h=-7.877069050951832,E_h=0.2522337545952943,L_h=0.7333610831752455,A_h=1.9204848924745666,K_h=-3.9760481480497023,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.586, MAE_g(kcal/mol): 0.457, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.166, MAE_h(kcal/mol): 0.9229999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.586, MAE_g(kcal/mol): 0.457, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.166, MAE_h(kcal/mol): 0.9229999999999999)"""), +) + +entry( + index = 1536, + label = "[OH] + CO[C]=O <=> COC=O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.18239647423174493,B_g=-2.8760761626448117,E_g=0.2128765216497819,L_g=0.30460255179453816,A_g=0.521979975107301,K_g=-0.07547440313037722,S_h=0.4617749175208802,B_h=-5.761557303845983,E_h=0.26493010912344245,L_h=0.46253728522926785,A_h=1.5059547814975172,K_h=-1.891822798822685,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34299999999999997, MAE_g(kcal/mol): 0.27, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7979999999999999, MAE_h(kcal/mol): 0.622)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34299999999999997, MAE_g(kcal/mol): 0.27, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7979999999999999, MAE_h(kcal/mol): 0.622)"""), +) + +entry( + index = 1537, + label = "[OH] + [CH2]OC=O <=> COC=O + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05072677444271662,B_g=-2.599146092572999,E_g=0.2133310100913207,L_g=0.24719772944469506,A_g=0.5292371292544527,K_g=0.29799780847475665,S_h=0.6361005566859445,B_h=-5.250426407665737,E_h=0.33184253645192757,L_h=0.39966394066349037,A_h=1.3267250654390745,K_h=-1.5766643864504715,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.345, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.5710000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.345, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.5710000000000001)"""), +) + +entry( + index = 1538, + label = "COCOO + [CH]=O <=> COCO[O] + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6704877386094681,B_g=-1.7149314991005467,E_g=-0.05018432049636388,L_g=0.3837715061271017,A_g=0.7641563403188659,K_g=-0.29191352772512447,S_h=-0.4856575520778702,B_h=-4.019525098804002,E_h=-0.03925460652322941,L_h=0.6687870721830648,A_h=1.723200256553059,K_h=-2.1090829347956954,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.262, MAE_g(kcal/mol): 0.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.619, MAE_h(kcal/mol): 0.408)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.262, MAE_g(kcal/mol): 0.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.619, MAE_h(kcal/mol): 0.408)"""), +) + +entry( + index = 1539, + label = "COCOO + C[C]=O <=> COCO[O] + CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0242630075950094,B_g=-1.817403981750075,E_g=-0.22321246846542214,L_g=0.4759740160896002,A_g=0.8718407791286213,K_g=-1.1425106374411744,S_h=-0.8265312136906976,B_h=-4.223715026853405,E_h=-0.2585452795656959,L_h=0.734665904829986,A_h=2.0135597270264705,K_h=-3.04305668215791,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.244, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.616, MAE_h(kcal/mol): 0.41600000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.244, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.616, MAE_h(kcal/mol): 0.41600000000000004)"""), +) + +entry( + index = 1540, + label = "COO + [CH]=O <=> CO[O] + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03546475935749466,B_g=-2.805014695672601,E_g=-0.0015540572517132839,L_g=0.31595010191553896,A_g=0.7202468924992311,K_g=-0.24359847420605724,S_h=0.5985392861303838,B_h=-5.6056017942695675,E_h=0.05076342673638911,L_h=0.5096428130571431,A_h=1.5961120934730912,K_h=-2.069131934692689,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.24600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.5760000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.24600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.5760000000000001)"""), +) + +entry( + index = 1541, + label = "COO + C[C]=O <=> CO[O] + CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12268255738053545,B_g=-2.8311477810610817,E_g=-0.020569267208997523,L_g=0.3334552373735168,A_g=0.7535491665300493,K_g=-0.5547984388616423,S_h=0.5238858943782702,B_h=-5.677323002527881,E_h=0.02178612335892396,L_h=0.49369906530961294,A_h=1.7586503549930845,K_h=-2.3052460105308255,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.244, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.769, MAE_h(kcal/mol): 0.593)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.244, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.769, MAE_h(kcal/mol): 0.593)"""), +) + +entry( + index = 1542, + label = "COO + [CH2]CCC <=> CO[O] + CCCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3163239553109982,B_g=-1.9683014747996879,E_g=2.0819968897717307,L_g=-0.3495455942957369,A_g=-1.9761084133519269,K_g=0.8383405827119716,S_h=0.3215432419299598,B_h=-4.840345885140526,E_h=2.118033424910516,L_h=-0.15930552921808058,A_h=-1.0822615971023466,K_h=-1.1440500337754187,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.219, MAE_g(kcal/mol): 0.794, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.472, MAE_h(kcal/mol): 0.9440000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.219, MAE_g(kcal/mol): 0.794, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.472, MAE_h(kcal/mol): 0.9440000000000001)"""), +) + +entry( + index = 1543, + label = "COO + C[CH]C <=> CO[O] + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05645919317309299,B_g=-2.8643620895870865,E_g=0.20803108842627963,L_g=0.23141525178932387,A_g=0.5664392073320229,K_g=-0.5214081993260102,S_h=0.5898160402363327,B_h=-5.790351345755086,E_h=0.22470788204725947,L_h=0.4186278374096331,A_h=1.510528987747843,K_h=-2.4811403678650716,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.359, MAE_g(kcal/mol): 0.284, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.782, MAE_h(kcal/mol): 0.618)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.359, MAE_g(kcal/mol): 0.284, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.782, MAE_h(kcal/mol): 0.618)"""), +) + +entry( + index = 1544, + label = "COO + [CH2]CC <=> CO[O] + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1145750700201822,B_g=-2.7728193209106924,E_g=0.23578420519508383,L_g=0.24143598887938073,A_g=0.4072289740774908,K_g=-0.48695504327387606,S_h=0.5304173331107066,B_h=-5.651123943010791,E_h=0.2678769535347101,L_h=0.40157719039319395,A_h=1.383616755677503,K_h=-2.4004540085744672,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7829999999999999, MAE_h(kcal/mol): 0.629)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7829999999999999, MAE_h(kcal/mol): 0.629)"""), +) + +entry( + index = 1545, + label = "COO + [O][O] <=> CO[O] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.035266836971663246,B_g=-2.4273054789189286,E_g=-0.13965989980962965,L_g=0.3507184676932564,A_g=0.19317224857145496,K_g=-0.2699807951915106,S_h=0.4143395190499526,B_h=-4.726232634020618,E_h=0.041343787262560945,L_h=0.6189766050821602,A_h=0.7743896607122231,K_h=-2.372979449237574,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.299, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.762, MAE_h(kcal/mol): 0.609)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.299, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.762, MAE_h(kcal/mol): 0.609)"""), +) + +entry( + index = 1546, + label = "CC + C[CH]C <=> C[CH2] + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.025253430340340863,B_g=-0.10651889587097041,E_g=-0.23544700409329702,L_g=0.08636746480983921,A_g=0.352587734670553,K_g=0.1273740509706133,S_h=0.07301869945432085,B_h=0.02367005125368959,E_h=-0.0136713055398362,L_h=0.14318585046092253,A_h=0.3131645275964302,K_h=-1.0185745716170402,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23, MAE_h(kcal/mol): 0.13699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23, MAE_h(kcal/mol): 0.13699999999999998)"""), +) + +entry( + index = 1547, + label = "CC + [CH2]CC <=> C[CH2] + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.02207201124956933,B_g=-0.11966240838192285,E_g=-0.23108538114627153,L_g=0.08847863692537423,A_g=0.38460717842283426,K_g=0.24011650630717138,S_h=0.10239917806218332,B_h=-0.025473344102375763,E_h=-0.011853351773681037,L_h=0.12334962912537466,A_h=0.3828112160328826,K_h=-0.7971507350828352,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.1)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.1)"""), +) + +entry( + index = 1548, + label = "CCC + [CH2]CC <=> C[CH]C + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03468040027290352,B_g=-0.13293786915009626,E_g=-0.2410767964013904,L_g=0.08180791947698231,A_g=0.42389110678100167,K_g=0.08021720993159653,S_h=0.11746327076157388,B_h=-0.049290004530755285,E_h=-0.021771462441454968,L_h=0.10996421147618383,A_h=0.4244335607273544,K_h=-0.9338051468113212,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09300000000000001, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.141, MAE_h(kcal/mol): 0.091)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09300000000000001, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.141, MAE_h(kcal/mol): 0.091)"""), +) + +entry( + index = 1549, + label = "CC(C)C=O + [CH2]C(=C)C <=> C[C](C)C=O + C=C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21129314256313064,B_g=-0.17006664264032165,E_g=0.06271940493235309,L_g=-0.08282685324107734,A_g=1.0934845294248612,K_g=0.21341164513740016,S_h=0.3699389304951065,B_h=-0.32260615844646184,E_h=0.12075464673336285,L_h=-0.016075696004751092,A_h=1.4827905318965078,K_h=-0.8468732366789257,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17600000000000002, MAE_h(kcal/mol): 0.136)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17600000000000002, MAE_h(kcal/mol): 0.136)"""), +) + +entry( + index = 1550, + label = "CC(C)C=O + [CH]=O <=> C[C](C)C=O + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.18123093129296,B_g=0.0316969035679634,E_g=-0.13183830033992175,L_g=0.012938259666386537,A_g=1.1110996217638565,K_g=0.7817054585292507,S_h=0.38055343474265757,B_h=-0.09207056170527757,E_h=-0.027943708695901123,L_h=0.05030160783611582,A_h=1.4635700690946576,K_h=-0.015914425912592168,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.154, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.146, MAE_h(kcal/mol): 0.11199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.154, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.146, MAE_h(kcal/mol): 0.11199999999999999)"""), +) + +entry( + index = 1551, + label = "CC(C)C=O + [H] <=> C[C](C)C=O + [H][H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10076448576439057,B_g=-0.007301136899558636,E_g=-0.21473845816834408,L_g=0.12405335316388633,A_g=0.09009866830569797,K_g=0.8703966787579255,S_h=0.0037385339545932777,B_h=0.11243457606970918,E_h=-0.00210384165680053,L_h=0.133480323096449,A_h=-0.004794120012360791,K_h=-0.3523091772386422,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.207, MAE_h(kcal/mol): 0.129)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.207, MAE_h(kcal/mol): 0.129)"""), +) + +entry( + index = 1552, + label = "CC(C)C=O + [O][O] <=> C[C](C)C=O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3092573930909435,B_g=0.17109290686315115,E_g=-0.24337856044402234,L_g=0.027005409977885555,A_g=0.35057918897730095,K_g=0.7778789590698436,S_h=0.3686047870054281,B_h=0.3925314043148252,E_h=0.00014660917468993246,L_h=0.14748882973807204,A_h=0.029109251634686088,K_h=-0.3153636652167792,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.096, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39799999999999996, MAE_h(kcal/mol): 0.23600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.096, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39799999999999996, MAE_h(kcal/mol): 0.23600000000000002)"""), +) + +entry( + index = 1553, + label = "CO + [CH2]O <=> C[O] + CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2877058444115234,B_g=-1.8626695644355917,E_g=0.12557808858066163,L_g=0.26701928986277396,A_g=0.27941509558280775,K_g=-0.2916496312106826,S_h=0.33405633498974563,B_h=-4.322104443987819,E_h=0.33036178378755926,L_h=0.38380815842077415,A_h=1.0074322743406054,K_h=-2.0311748193654653,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5820000000000001, MAE_h(kcal/mol): 0.43700000000000006)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5820000000000001, MAE_h(kcal/mol): 0.43700000000000006)"""), +) + +entry( + index = 1554, + label = "COO + O=[C]CCO <=> O=CCCO + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.670736974206441,B_g=-3.0175613466793307,E_g=-0.06631132971225644,L_g=0.47046884157999325,A_g=0.7195065161670469,K_g=-1.1956344718900715,S_h=-0.19904394601778677,B_h=-6.1283148152503175,E_h=-0.05645919317309299,L_h=0.7077118080632419,A_h=2.206819941102739,K_h=-3.2139003534240884,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8079999999999999, MAE_h(kcal/mol): 0.616)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8079999999999999, MAE_h(kcal/mol): 0.616)"""), +) + +entry( + index = 1555, + label = "CO + O=[C]CCO <=> O=CCCO + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.510896321500742,B_g=-2.364065611416426,E_g=-0.15940082518162904,L_g=0.43301752790545,A_g=-0.3230826382642041,K_g=-0.8683148284773283,S_h=-0.0536076447253738,B_h=-5.0227423593722715,E_h=0.11860682232415534,L_h=0.5938697839165094,A_h=0.400426308371878,K_h=-2.652702424087231,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.25, MAE_g(kcal/mol): 0.19399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6709999999999999, MAE_h(kcal/mol): 0.49700000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.25, MAE_g(kcal/mol): 0.19399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6709999999999999, MAE_h(kcal/mol): 0.49700000000000005)"""), +) + +entry( + index = 1556, + label = "C + O=[C]CCO <=> O=CCCO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.002001215234517578,B_g=-0.15473132296775471,E_g=-0.07858251763380379,L_g=0.05947201171297109,A_g=0.5723768789069652,K_g=0.6528506548942691,S_h=0.1102794212017672,B_h=-0.38596331328871614,E_h=0.06795335246878369,L_h=0.14276068385432172,A_h=0.8705726097675534,K_h=-0.3343935360915324,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20800000000000002, MAE_h(kcal/mol): 0.156)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20800000000000002, MAE_h(kcal/mol): 0.156)"""), +) + +entry( + index = 1557, + label = "[H][H] + O=[C]CCO <=> O=CCCO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0839704048036588,B_g=0.11041869991772262,E_g=-0.07136201578032463,L_g=0.05763206657061245,A_g=0.1827263448747973,K_g=1.411970970062536,S_h=0.23675915620677193,B_h=0.146411252304101,E_h=0.18444900267740397,L_h=0.07043837797977803,A_h=0.13494641484334832,K_h=0.5709840917474108,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.115)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.115)"""), +) + +entry( + index = 1558, + label = "O + O=[C]CCO <=> O=CCCO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4511237609796566,B_g=-2.2924543600391285,E_g=-0.13926405503796682,L_g=0.3810812277715414,A_g=-0.8696416415082723,K_g=-0.5124870310461278,S_h=-0.0008210113782636216,B_h=-5.10459426160166,E_h=0.21972317010780176,L_h=0.4227255638422167,A_h=-0.6884180406740468,K_h=-2.03387242817976,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.251, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.588)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.251, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.588)"""), +) + +entry( + index = 1559, + label = "OO + O=[C]CCO <=> O=CCCO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5235706846526867,B_g=-4.995568348843493,E_g=0.1302402603358015,L_g=0.6232209406894338,A_g=0.1076771083510209,K_g=-1.5834817130735535,S_h=0.2615654285643084,B_h=-10.172968726596174,E_h=0.3210007879836071,L_h=0.923747757427592,A_h=1.3319370215993018,K_h=-4.196819573756537,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.573, MAE_g(kcal/mol): 0.41700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.411, MAE_h(kcal/mol): 1.088)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.573, MAE_g(kcal/mol): 0.41700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.411, MAE_h(kcal/mol): 1.088)"""), +) + +entry( + index = 1560, + label = "[O]O + O=[C]CCO <=> O=CCCO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9822961313400164,B_g=-4.979690575224573,E_g=0.2719526885910902,L_g=0.6377645708186752,A_g=0.8021647688572309,K_g=-1.9251763860646443,S_h=-0.573806318360192,B_h=-8.526620999415577,E_h=0.2533406538642033,L_h=0.8434719038261193,A_h=2.4301496969079133,K_h=-4.10590722453131,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.585, MAE_g(kcal/mol): 0.466, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.242, MAE_h(kcal/mol): 0.991)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.585, MAE_g(kcal/mol): 0.466, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.242, MAE_h(kcal/mol): 0.991)"""), +) + +entry( + index = 1561, + label = "[OH] + O=[C]CCO <=> O=CCCO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09775166722451245,B_g=-2.4580787446863455,E_g=0.18329812065608803,L_g=0.23131262536704092,A_g=0.8346973447209269,K_g=-0.12357687334614406,S_h=0.8738053420694664,B_h=-5.004027698223101,E_h=0.28682618936338383,L_h=0.31058420612188736,A_h=1.5873815171203054,K_h=-1.5773754409477174,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.249, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.747, MAE_h(kcal/mol): 0.561)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.249, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.747, MAE_h(kcal/mol): 0.561)"""), +) + +entry( + index = 1562, + label = "COO + O=[C]CO <=> O=CCO + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5896034569330323,B_g=-4.3226908806865785,E_g=0.2119748752254388,L_g=0.5308791520109799,A_g=0.8403344674877548,K_g=-1.3386004085889591,S_h=0.08806813123624242,B_h=-9.255246606248337,E_h=0.1601851842662202,L_h=0.9226188667824794,A_h=2.6811079516834053,K_h=-3.9926516370833367,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.51, MAE_g(kcal/mol): 0.37200000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.265, MAE_h(kcal/mol): 0.9490000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.51, MAE_g(kcal/mol): 0.37200000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.265, MAE_h(kcal/mol): 0.9490000000000001)"""), +) + +entry( + index = 1563, + label = "CO + O=[C]CO <=> O=CCO + C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.26940901941021983,B_g=-3.032082985432369,E_g=-0.11510286304906596,L_g=0.44502481931255544,A_g=0.46443587404150244,K_g=-0.8483393284258249,S_h=0.6620137283123899,B_h=-6.621222191016605,E_h=0.05897354051902532,L_h=0.6332196864032872,A_h=1.2318469380384849,K_h=-2.756406423804154,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.355, MAE_g(kcal/mol): 0.253, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9009999999999999, MAE_h(kcal/mol): 0.682)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.355, MAE_g(kcal/mol): 0.253, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9009999999999999, MAE_h(kcal/mol): 0.682)"""), +) + +entry( + index = 1564, + label = "C + O=[C]CO <=> O=CCO + [CH3]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1896902806725691,B_g=-1.3694616398611899,E_g=0.20108914400471134,L_g=0.14628663450561458,A_g=0.4792507311439202,K_g=0.40716299994888033,S_h=0.22604935599567233,B_h=-3.3311803627173,E_h=0.21846966166420284,L_h=0.37209408536304855,A_h=1.0876714756484054,K_h=-1.1881574039808849,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.266, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.539, MAE_h(kcal/mol): 0.396)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.266, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.539, MAE_h(kcal/mol): 0.396)"""), +) + +entry( + index = 1565, + label = "[H][H] + O=[C]CO <=> O=CCO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12419996233857626,B_g=-1.0294676332965023,E_g=-0.0021991376203489865,L_g=0.1966542164703409,A_g=0.3354711135255034,K_g=0.9348020891992126,S_h=0.29332097580214783,B_h=-2.407000108224373,E_h=0.18395786194219274,L_h=0.3179366562325875,A_h=0.7182456772647136,K_h=-0.45709808484827136,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17600000000000002, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39799999999999996, MAE_h(kcal/mol): 0.303)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17600000000000002, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39799999999999996, MAE_h(kcal/mol): 0.303)"""), +) + +entry( + index = 1566, + label = "O + O=[C]CO <=> O=CCO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7614367401283676,B_g=-4.164140388718152,E_g=-0.03009886356384313,L_g=0.6222093373840732,A_g=-0.8054414839115508,K_g=-1.259761324899448,S_h=-0.2163878113836058,B_h=-9.019740958485166,E_h=0.3248052960668108,L_h=0.8468805671376602,A_h=-0.45792642668526945,K_h=-3.5105420270329635,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5579999999999999, MAE_g(kcal/mol): 0.408, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.307, MAE_h(kcal/mol): 0.982)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5579999999999999, MAE_g(kcal/mol): 0.408, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.307, MAE_h(kcal/mol): 0.982)"""), +) + +entry( + index = 1567, + label = "OO + O=[C]CO <=> O=CCO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.922069082377392,B_g=-2.892371772411598,E_g=0.1123979237760367,L_g=0.488193890800006,A_g=0.5595412456628617,K_g=-0.7071766845756237,S_h=-0.16802144465339708,B_h=-7.712265677682878,E_h=-0.029299843561782998,L_h=0.8407376427181522,A_h=2.4032689047285136,K_h=-3.2079480209316773,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37799999999999995, MAE_g(kcal/mol): 0.268, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.074, MAE_h(kcal/mol): 0.768)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37799999999999995, MAE_g(kcal/mol): 0.268, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.074, MAE_h(kcal/mol): 0.768)"""), +) + +entry( + index = 1568, + label = "[O]O + O=[C]CO <=> O=CCO + [O][O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.266549329687592,B_g=-6.386515563255493,E_g=0.3474784049326089,L_g=0.8246985990070734,A_g=1.0606000915419092,K_g=-2.5460515799590393,S_h=-0.6576081226129574,B_h=-11.778713042846391,E_h=0.23456734904515741,L_h=1.1894329038006874,A_h=3.1654093688953933,K_h=-5.420346441131368,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.77, MAE_g(kcal/mol): 0.588, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.6909999999999998, MAE_h(kcal/mol): 1.3030000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.77, MAE_g(kcal/mol): 0.588, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.6909999999999998, MAE_h(kcal/mol): 1.3030000000000002)"""), +) + +entry( + index = 1569, + label = "[OH] + O=[C]CO <=> O=CCO + [O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6272233711584689,B_g=-4.340965714311678,E_g=0.36334884809279405,L_g=0.5351601399119259,A_g=0.7892411701083133,K_g=-0.9517427793346345,S_h=0.07801807231124755,B_h=-9.219723203220967,E_h=0.3825839718121132,L_h=0.8747436407874819,A_h=2.547891525101398,K_h=-3.410048768241749,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.547, MAE_g(kcal/mol): 0.4, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.318, MAE_h(kcal/mol): 0.987)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.547, MAE_g(kcal/mol): 0.4, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.318, MAE_h(kcal/mol): 0.987)"""), +) + +entry( + index = 1570, + label = "CC(=O)OO + [O]O <=> OO + CC(=O)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5157344242655099,B_g=-0.47157574084890225,E_g=-0.3779144695982389,L_g=0.26443163792949664,A_g=0.5557294071209234,K_g=-0.6608848376672775,S_h=-0.3273856175413537,B_h=-0.8520265491692769,E_h=-0.32497389661770426,L_h=0.2637792271021264,A_h=1.0839109503176085,K_h=-1.9069821874856236,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23800000000000002, MAE_h(kcal/mol): 0.188)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23800000000000002, MAE_h(kcal/mol): 0.188)"""), +) + +entry( + index = 1571, + label = "CCCCOO + [O]O <=> OO + CCCCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4338018869900411,B_g=-3.7087869530486897,E_g=-0.027313289244734414,L_g=0.48619267556548845,A_g=0.7448772338471398,K_g=-1.386702878804726,S_h=0.20494496529905656,B_h=-6.649319839345931,E_h=0.03591191734029895,L_h=0.6365037319163417,A_h=1.7789630561463745,K_h=-3.3781246204530166,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41700000000000004, MAE_g(kcal/mol): 0.327, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9, MAE_h(kcal/mol): 0.6990000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41700000000000004, MAE_g(kcal/mol): 0.327, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9, MAE_h(kcal/mol): 0.6990000000000001)"""), +) + +entry( + index = 1572, + label = "[H][H] + [O]O <=> OO + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34444359501652727,B_g=-1.0464889584780033,E_g=-0.025949823920118045,L_g=0.22372560057683694,A_g=0.20064198602190705,K_g=0.6020872281578801,S_h=-0.22434868956926912,B_h=-1.259849290404262,E_h=0.14119196568513945,L_h=0.22407746259609276,A_h=0.4078374021524541,K_h=-0.476325878108856,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.166, MAE_g(kcal/mol): 0.135, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.255, MAE_h(kcal/mol): 0.19899999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.166, MAE_g(kcal/mol): 0.135, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.255, MAE_h(kcal/mol): 0.19899999999999998)"""), +) + +entry( + index = 1573, + label = "O + [O]O <=> OO + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.520726466663702,B_g=-2.0093007305017276,E_g=-0.3898704477942029,L_g=0.42321670457742794,A_g=-0.6088532415698203,K_g=-0.797282683340056,S_h=0.04649709975291207,B_h=-4.348010285155531,E_h=-0.27334547575064455,L_h=0.44132293765163455,A_h=-0.42676464660492436,K_h=-2.4790365262082714,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23800000000000002, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.595, MAE_h(kcal/mol): 0.47700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23800000000000002, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.595, MAE_h(kcal/mol): 0.47700000000000004)"""), +) + +entry( + index = 1574, + label = "[CH3] + C[CH2] <=> [CH2] + CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10469361164608076,B_g=-0.09780298043565394,E_g=-0.15984798316443335,L_g=0.11095382340534087,A_g=0.20364747410305065,K_g=0.5282035345728887,S_h=-0.005160642949085622,B_h=-0.057815328038974864,E_h=0.023376832904309724,L_h=0.12571003683788257,A_h=0.3435786008858567,K_h=-0.5028034950578578,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14, MAE_h(kcal/mol): 0.08800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14, MAE_h(kcal/mol): 0.08800000000000001)"""), +) + +entry( + index = 1575, + label = "[CH3] + [H] <=> [CH2] + [H][H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10830752780218758,B_g=0.09128620262068643,E_g=-0.092239162256171,L_g=0.10267040503535968,A_g=0.001707996885137713,K_g=1.3002327875726039,S_h=0.0001026264222829527,B_h=0.22366695690696092,E_h=0.08649208260832565,L_h=0.13533492915627665,A_h=-0.013040886088669492,K_h=0.12211078159924474,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22699999999999998, MAE_h(kcal/mol): 0.14)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22699999999999998, MAE_h(kcal/mol): 0.14)"""), +) + +entry( + index = 1576, + label = "C=C(C)CO + [CH2]C(=C)C <=> [CH2]C(=C)CO + C=C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.48586280492243605,B_g=-1.722716446276582,E_g=0.6600564958302793,L_g=0.09209988354021556,A_g=0.19851615298890302,K_g=-0.4494597468469259,S_h=-0.22459059470750753,B_h=-3.9397403859377405,E_h=0.653231838748463,L_h=0.3625278367145304,A_h=1.367885591233273,K_h=-2.4955593801958265,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.48, MAE_g(kcal/mol): 0.35100000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7509999999999999, MAE_h(kcal/mol): 0.564)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.48, MAE_g(kcal/mol): 0.35100000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7509999999999999, MAE_h(kcal/mol): 0.564)"""), +) + +entry( + index = 1577, + label = "C=C(C)CO + [CH]=O <=> [CH2]C(=C)CO + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34140145464171123,B_g=-1.9354170369167365,E_g=-0.14549494496228896,L_g=0.32748824396363657,A_g=0.846682644751829,K_g=-0.29803446076842915,S_h=0.0440633874530592,B_h=-4.2563575595981185,E_h=-0.17332136631843814,L_h=0.5587422256608016,A_h=1.9235197023906478,K_h=-2.06256384366658,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.226, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.557, MAE_h(kcal/mol): 0.41)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.226, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.557, MAE_h(kcal/mol): 0.41)"""), +) + +entry( + index = 1578, + label = "C=C(C)CO + [H] <=> [CH2]C(=C)CO + [H][H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.046599726175195026,B_g=0.42690392532087973,E_g=-0.2014116841890292,L_g=0.09988483071625097,A_g=-0.13444061319066805,K_g=1.1950187133563739,S_h=-0.04067671551772176,B_h=0.8036455215215993,E_h=0.04580803663186939,L_h=0.14994453341412842,A_h=-0.3194027479794868,K_h=0.028317562091360448,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07400000000000001, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37, MAE_h(kcal/mol): 0.22699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07400000000000001, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37, MAE_h(kcal/mol): 0.22699999999999998)"""), +) + +entry( + index = 1579, + label = "C=CC + [C]=O <=> [CH2]C=C + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.023413485197982208,B_g=-0.02166883601917202,E_g=-0.1913909470989723,L_g=0.10039063236893123,A_g=0.18186868120286118,K_g=0.4611591589871825,S_h=0.044715798280429396,B_h=0.1543134868198884,E_h=-0.014719561138869217,L_h=0.16904037841749212,A_h=0.06820991852449107,K_h=-0.629701066210729,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27, MAE_h(kcal/mol): 0.163)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27, MAE_h(kcal/mol): 0.163)"""), +) + +entry( + index = 1580, + label = "COC + [CH]=O <=> [CH2]OC + C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16220106041820676,B_g=-0.2096877721002759,E_g=-0.15731164444229753,L_g=0.16002391417406125,A_g=-0.11957444287710892,K_g=0.38641047127152045,S_h=-0.15638800664175093,B_h=-0.11994096581383375,E_h=0.23059424041106022,L_h=0.20278247997238008,A_h=-0.6009876593477056,K_h=-0.648965511764986,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.359, MAE_h(kcal/mol): 0.24600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.359, MAE_h(kcal/mol): 0.24600000000000002)"""), +) + +entry( + index = 1581, + label = "COC + C[C]=O <=> [CH2]OC + CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13312846107719314,B_g=-0.14664582698360493,E_g=-0.2365758947384095,L_g=0.1376293627401741,A_g=-0.0076676598362834655,K_g=0.023963269603069454,S_h=-0.03854355202598324,B_h=-0.06290266640071551,E_h=0.10429043641568345,L_h=0.12493300821202592,A_h=-0.5547397951917664,K_h=-0.8926299600996537,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.245, MAE_h(kcal/mol): 0.175)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.245, MAE_h(kcal/mol): 0.175)"""), +) + +entry( + index = 1582, + label = "C + C[CH]C <=> [CH3] + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.028141631081732534,B_g=-0.06300529282299847,E_g=-0.18059318138305877,L_g=0.09283292941366522,A_g=0.20118443996825983,K_g=0.2834615088042499,S_h=-0.02501885566083697,B_h=0.10160015806012318,E_h=0.03827965551154136,L_h=0.17916374192983192,A_h=0.16718577235766446,K_h=-0.9700176129597347,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.20199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.20199999999999999)"""), +) + +entry( + index = 1583, + label = "C + [CH2]CC <=> [CH3] + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0551397106008836,B_g=-0.08561975801892055,E_g=-0.1869926718582743,L_g=0.10487687311444317,A_g=0.2411940837411424,K_g=0.3987036505692713,S_h=-0.01955033344490249,B_h=0.04461317185814644,E_h=0.023420815656716706,L_h=0.1733726795295796,A_h=0.2590657421358451,K_h=-0.758313964707472,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27, MAE_h(kcal/mol): 0.163)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27, MAE_h(kcal/mol): 0.163)"""), +) + +entry( + index = 1584, + label = "C + C[O] <=> [CH3] + CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13903681081719743,B_g=-0.2634346955416051,E_g=-0.08144872699899196,L_g=0.07946217268194337,A_g=0.6156559072754333,K_g=0.6143437551619585,S_h=0.09139615950170388,B_h=-0.592520979509362,E_h=-0.1252408874788748,L_h=0.14012904916863742,A_h=1.159407344824189,K_h=-0.45647499585583917,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14300000000000002, MAE_h(kcal/mol): 0.11199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14300000000000002, MAE_h(kcal/mol): 0.11199999999999999)"""), +) + +entry( + index = 1585, + label = "O + [CH2] <=> [CH3] + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4096920082122817,B_g=-1.7376192688838135,E_g=-0.3372450845392516,L_g=0.3393562566547866,A_g=-0.9579736692589566,K_g=0.09923975034761527,S_h=0.15874108389552435,B_h=-4.065098560756367,E_h=-0.2224427702983,L_h=0.3667501809456005,A_h=-1.1457946829542291,K_h=-1.4253490572529923,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.217, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.603, MAE_h(kcal/mol): 0.504)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.217, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.603, MAE_h(kcal/mol): 0.504)"""), +) + +entry( + index = 1586, + label = "C + [O][O] <=> [CH3] + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5112994967311394,B_g=0.3001676242601677,E_g=-0.04532422635539261,L_g=-0.0573021959275601,A_g=0.005659114143031392,K_g=1.3620065633282068,S_h=0.5331955769710808,B_h=0.5927482237301314,E_h=0.2654945544459987,L_h=0.12310039352840177,A_h=-0.4803063172016877,K_h=0.17683998651099653,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.636, MAE_h(kcal/mol): 0.396)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.636, MAE_h(kcal/mol): 0.396)"""), +) + +entry( + index = 1587, + label = "C=C + C[CH]C <=> [CH]=C + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.02347945932659268,B_g=-0.09271564207391328,E_g=-0.1998869487722539,L_g=0.09028926023279489,A_g=0.2904620968956942,K_g=0.2057586462185857,S_h=0.025055507954509455,B_h=0.014814857102417672,E_h=0.0212656607887747,L_h=0.13457989190662348,A_h=0.3073294824437709,K_h=-0.8901595955061282,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.12300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.12300000000000001)"""), +) + +entry( + index = 1588, + label = "C=C + [CH2]CC <=> [CH]=C + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0846301460897635,B_g=-0.09447495217019246,E_g=-0.19782708986786035,L_g=0.1065702090821119,A_g=0.2918548840552485,K_g=0.2091746399888611,S_h=-0.031550294393273455,B_h=0.008840533233802926,E_h=0.002946844411267642,L_h=0.14287064073533914,A_h=0.3712657435260504,K_h=-0.8651334093865569,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.105)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.105)"""), +) + +entry( + index = 1589, + label = "[H][H] + [C]=C <=> [CH]=C + [H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.01590709545385767,B_g=-0.05501509280239715,E_g=-0.11736064433929091,L_g=0.09671807254294844,A_g=0.10920917422653068,K_g=1.34135666107313,S_h=0.13979184806685058,B_h=-0.004237005148539048,E_h=0.07692583395980755,L_h=0.17308679163893423,A_h=0.038286985970275855,K_h=0.24315131622325295,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.313, MAE_h(kcal/mol): 0.19699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.313, MAE_h(kcal/mol): 0.19699999999999998)"""), +) + +entry( + index = 1590, + label = "C=C=C + [C]=O <=> [CH]=C=C + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08007793121564111,B_g=0.15572826535564624,E_g=-0.21446723119516767,L_g=0.09194594390679112,A_g=0.18128224450410146,K_g=0.5753163928594984,S_h=0.03981905184578566,B_h=0.33992070197734287,E_h=-0.046980910029388846,L_h=0.061223991350515795,A_h=0.13117855905381706,K_h=-0.2900442607478278,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.068, MAE_h(kcal/mol): 0.055)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.068, MAE_h(kcal/mol): 0.055)"""), +) + +entry( + index = 1591, + label = "C=C=C + [O][O] <=> [CH]=C=C + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3258902039595163,B_g=0.3681356376464203,E_g=-0.18555590194631302,L_g=-0.00012461779848644256,A_g=0.12172226728631641,K_g=1.0564510518981842,S_h=0.38113987144141737,B_h=0.7070593972358717,E_h=0.07208040073630528,L_h=0.08376515195909291,A_h=-0.21341897559613465,K_h=0.04872555920819905,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.217)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.217)"""), +) + +entry( + index = 1592, + label = "C=CC + [C]=O <=> [CH]=CC + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04316174102871611,B_g=0.06656056530922934,E_g=-0.10198867237305151,L_g=0.056613132806517405,A_g=0.06760882090826234,K_g=0.5582584153843247,S_h=0.1276159561088517,B_h=0.24636938760769697,E_h=0.09692332538751434,L_h=0.08509929544877129,A_h=-0.03182152136644984,K_h=-0.43266566588619415,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.222, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.222, MAE_h(kcal/mol): 0.134)"""), +) + +entry( + index = 1593, + label = "C=CC=C + [O]O <=> [CH]=CC=C + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06459600236838424,B_g=-1.413788923828691,E_g=0.00047647981774228044,L_g=0.17000066851171114,A_g=0.5323085914642067,K_g=-0.15248820259499873,S_h=0.08391176113378283,B_h=-1.7449643885357795,E_h=0.1375780495290326,L_h=0.18440501992499703,A_h=0.6138526144267472,K_h=-1.130708598878635,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35700000000000004, MAE_h(kcal/mol): 0.276)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35700000000000004, MAE_h(kcal/mol): 0.276)"""), +) + +entry( + index = 1594, + label = "C=CC=C + [C]=O <=> [CH]=CC=C + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.017893649770906257,B_g=0.08644809985591866,E_g=-0.19238055902812937,L_g=0.08084029892402875,A_g=0.1517331653453456,K_g=0.42957221230023657,S_h=0.06214762915106236,B_h=0.27399055611928025,E_h=-0.009185064794324268,L_h=0.11731666158688395,A_h=0.008129478736556754,K_h=-0.5987738608098876,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.204, MAE_h(kcal/mol): 0.126)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.204, MAE_h(kcal/mol): 0.126)"""), +) + +entry( + index = 1595, + label = "C=CC=C + [O][O] <=> [CH]=CC=C + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3279867151575824,B_g=0.38852164338705547,E_g=-0.11864347461782783,L_g=-0.012359153426361305,A_g=0.01933041968286759,K_g=1.065203619627173,S_h=0.3752535130776167,B_h=0.7345999307013756,E_h=0.1545553919581268,L_h=0.10062520704843514,A_h=-0.36032136863544695,K_h=0.08280486186487383,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.455, MAE_h(kcal/mol): 0.282)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.455, MAE_h(kcal/mol): 0.282)"""), +) + +entry( + index = 1596, + label = "C=O + [C]=O <=> [CH]=O + [CH]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5394997714827479,B_g=0.07689651212486956,E_g=-0.37679290941186094,L_g=0.25829604396872297,A_g=-0.11542540323338381,K_g=-0.11467769644246516,S_h=-0.5556121197811715,B_h=0.4532642549301297,E_h=-0.19284970838713716,L_h=0.20562669796136473,A_h=0.123708821603365,K_h=-1.121912048397239,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.106, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.16399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.106, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.16399999999999998)"""), +) + +entry( + index = 1597, + label = "O + [C]=O <=> [CH]=O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.029006625212403134,B_g=1.0951192217226537,E_g=-0.7126305458740891,L_g=0.11907597168316313,A_g=-1.9870454577837957,K_g=1.1772863336776265,S_h=0.6267395608819921,B_h=-0.20690219778116717,E_h=-0.55650643574678,L_h=0.1282830278536909,A_h=-2.7914093642613755,K_h=-0.08106021268606364,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.363, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.564, MAE_h(kcal/mol): 0.441)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.363, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.564, MAE_h(kcal/mol): 0.441)"""), +) + +entry( + index = 1598, + label = "[H][H] + C[CH]C <=> [H] + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06578353668337268,B_g=0.00885519415127192,E_g=-0.05110795829691045,L_g=0.058218503269372175,A_g=0.10077914668185955,K_g=1.2291493292241902,S_h=0.14276068385432172,B_h=0.10442971513163889,E_h=0.22919412279277138,L_h=0.07960145139789883,A_h=0.07990933066474767,K_h=0.14789933542720385,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.215, MAE_h(kcal/mol): 0.136)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.215, MAE_h(kcal/mol): 0.136)"""), +) + +entry( + index = 1599, + label = "[H][H] + [CH2]CC <=> [H] + CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.055520894455077414,B_g=-0.01614167013336156,E_g=-0.05703829941311822,L_g=0.09318479143292106,A_g=0.10700270614744721,K_g=1.2214450170942341,S_h=0.03460709568555855,B_h=0.06746954219230691,E_h=0.1606030204140865,L_h=0.11700878232003509,A_h=0.17675935146491706,K_h=0.15327256167958986,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.188, MAE_h(kcal/mol): 0.12)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.188, MAE_h(kcal/mol): 0.12)"""), +) + +entry( + index = 1600, + label = "CC(C)(C)OO + [H] <=> [H][H] + CC(C)(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5763133352473899,B_g=-2.6292156343019033,E_g=-0.08874986389855061,L_g=0.4805189005049881,A_g=0.047985182876014894,K_g=-0.17134214246012405,S_h=-0.1957599005047323,B_h=-5.023856589099915,E_h=0.073773736703974,L_h=0.6853025957118858,A_h=0.8682195325137798,K_h=-2.4766614575782944,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.281, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.685, MAE_h(kcal/mol): 0.504)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.281, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.685, MAE_h(kcal/mol): 0.504)"""), +) + +entry( + index = 1601, + label = "CC(C)COO + [H] <=> [H][H] + CC(C)CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3989822080011821,B_g=-2.9491095230166016,E_g=0.04280254855072577,L_g=0.420958923287203,A_g=0.23002979508850402,K_g=-0.02968102741597682,S_h=0.13797389430069543,B_h=-5.584841935133473,E_h=0.15879972756540034,L_h=0.5940457149261372,A_h=1.1388014253215193,K_h=-2.2555968135220796,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.711, MAE_h(kcal/mol): 0.525)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.711, MAE_h(kcal/mol): 0.525)"""), +) + +entry( + index = 1602, + label = "CC(C)OO + [H] <=> [H][H] + CC(C)O[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6005844841173082,B_g=-2.673117751662804,E_g=-0.048476323611226155,L_g=0.47988115059508685,A_g=0.025737240616817644,K_g=-0.1640703273955034,S_h=-0.2046297555734732,B_h=-5.147074269968068,E_h=0.08936562243224831,L_h=0.6773490479849569,A_h=0.9732063625092405,K_h=-2.4447373097895615,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6990000000000001, MAE_h(kcal/mol): 0.516)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6990000000000001, MAE_h(kcal/mol): 0.516)"""), +) + +entry( + index = 1603, + label = "CCCCOO + [H] <=> [H][H] + CCCCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.328778404700908,B_g=-2.8692295141867916,E_g=0.018238181331427596,L_g=0.40961870362493674,A_g=0.29725010168383803,K_g=0.024168522447635364,S_h=0.16488400831503253,B_h=-5.413954281114888,E_h=0.15204104461219442,L_h=0.62502423353812,A_h=1.1000892727446425,K_h=-2.3015734507048426,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.289, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7140000000000001, MAE_h(kcal/mol): 0.535)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.289, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7140000000000001, MAE_h(kcal/mol): 0.535)"""), +) + +entry( + index = 1604, + label = "CCCOO + [H] <=> [H][H] + CCCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3547502199972295,B_g=-2.804193684294338,E_g=0.024447079879546234,L_g=0.4097726432583612,A_g=0.2281018844413314,K_g=0.058636339417238476,S_h=0.13405942933647422,B_h=-5.3538151976570765,E_h=0.15176981763901806,L_h=0.6315043590594149,A_h=1.058943407867913,K_h=-2.2632864647345667,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.713, MAE_h(kcal/mol): 0.54)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.713, MAE_h(kcal/mol): 0.54)"""), +) + +entry( + index = 1605, + label = "CCOO + [H] <=> [H][H] + CCO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.519766176569483,B_g=-2.619781333910607,E_g=-0.014558291046710291,L_g=0.4466008679404722,A_g=0.04808047883956334,K_g=-0.021976715286020874,S_h=-0.07006452458431871,B_h=-5.113588734468889,E_h=0.12074731627462837,L_h=0.6408360330284293,A_h=0.9755960920566863,K_h=-2.2441832892724682,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.21600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.698, MAE_h(kcal/mol): 0.526)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.21600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.698, MAE_h(kcal/mol): 0.526)"""), +) + +entry( + index = 1606, + label = "COO + [H] <=> [H][H] + CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4487853446433522,B_g=-2.6275222983342346,E_g=0.02725464557485844,L_g=0.4152558263917646,A_g=0.05290392068686212,K_g=-0.025744571075552135,S_h=0.0262650336457014,B_h=-5.17144804526027,E_h=0.1360386531947883,L_h=0.6296350920821183,A_h=0.9875813920875883,K_h=-2.3582159053462974,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28600000000000003, MAE_g(kcal/mol): 0.222, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7170000000000001, MAE_h(kcal/mol): 0.5479999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28600000000000003, MAE_g(kcal/mol): 0.222, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7170000000000001, MAE_h(kcal/mol): 0.5479999999999999)"""), +) + +entry( + index = 1607, + label = "O + [H] <=> [OH] + [H][H]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3621613137778056,B_g=-1.3725331020709441,E_g=-0.38023822501707427,L_g=0.3170350098082444,A_g=-1.1919839034402924,K_g=0.3701295224222035,S_h=0.11151093826916261,B_h=-3.4424127435545517,E_h=-0.24312199438831497,L_h=0.4031312476449072,A_h=-1.6121657981016388,K_h=-1.4240075833045793,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27399999999999997, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.584, MAE_h(kcal/mol): 0.467)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27399999999999997, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.584, MAE_h(kcal/mol): 0.467)"""), +) + +entry( + index = 1608, + label = "[OH] + [OH] <=> [O] + O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9543964053965223,B_g=-2.740022848532554,E_g=-0.02025405748341417,L_g=0.5218773486850181,A_g=0.10630631256767002,K_g=-0.9832784128104389,S_h=-0.3477642928232543,B_h=-5.5262349175511725,E_h=-0.056334575374606545,L_h=0.6348470482423454,A_h=1.4532707745726896,K_h=-3.0939740485277234,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.25, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.762, MAE_h(kcal/mol): 0.61)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.25, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.762, MAE_h(kcal/mol): 0.61)"""), +) + +entry( + index = 1609, + label = "CC(=O)COO + [O][O] <=> [O]O + CC(=O)CO[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5318760943988714,B_g=0.03496628816354889,E_g=-0.6665879345627158,L_g=0.3339903608611351,A_g=0.16830000208530796,K_g=-0.39416609661261787,S_h=-0.5399395990068176,B_h=0.2554518259797383,E_h=-0.4391164695725512,L_h=0.41966143209119705,A_h=0.1929669957268891,K_h=-1.5021282820381097,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.40700000000000003, MAE_h(kcal/mol): 0.261)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.40700000000000003, MAE_h(kcal/mol): 0.261)"""), +) + +entry( + index = 1610, + label = "O + [O][O] <=> [O]O + [OH]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.13297452144376873,B_g=-2.0261168028386627,E_g=-0.3312341083769644,L_g=0.25676397809321316,A_g=-0.6025710384343569,K_g=-0.04171764065802028,S_h=0.9023941311340031,B_h=-4.5102040151150025,E_h=-0.15297934333021002,L_h=0.2962531592959465,A_h=-0.8955328217585143,K_h=-1.5342723435888774,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.608, MAE_h(kcal/mol): 0.474)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.608, MAE_h(kcal/mol): 0.474)"""), +) + +entry( + index = 1611, + label = "OO + [O][O] <=> [O]O + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07484398367921051,B_g=-1.4007626986574904,E_g=-0.441696791047094,L_g=0.2634200346241361,A_g=-0.21355092385335558,K_g=0.16978808520841077,S_h=0.7848795471612878,B_h=-3.5969974573476162,E_h=-0.38620521842695454,L_h=0.43649216534560137,A_h=0.27015672620113856,K_h=-1.7068533335751315,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.153, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.517, MAE_h(kcal/mol): 0.418)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.153, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.517, MAE_h(kcal/mol): 0.418)"""), +) + +entry( + index = 1612, + label = "OCCCCOO + [O]O <=> [O]OCCCCO + OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.638057789168055,B_g=-5.142881247571936,E_g=0.1933408491223484,L_g=0.6453222737739411,A_g=0.5620995757612011,K_g=-2.120782346935952,S_h=-0.4168611968546194,B_h=-9.190657934338688,E_h=0.28071258677881367,L_h=0.9841873896935165,A_h=1.827043534985938,K_h=-4.521214364134216,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.62, MAE_g(kcal/mol): 0.455, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.319, MAE_h(kcal/mol): 0.9640000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.62, MAE_g(kcal/mol): 0.455, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.319, MAE_h(kcal/mol): 0.9640000000000001)"""), +) + +entry( + index = 1613, + label = "OCCCCOO + [O][O] <=> [O]OCCCCO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25033516578305964,B_g=1.8940072755255648,E_g=-0.4176235645630071,L_g=0.03723139991250834,A_g=0.5483036524228784,K_g=0.7185462260728279,S_h=-0.764940699403457,B_h=3.303698472921672,E_h=-0.18862003369733257,L_h=0.1602291670186272,A_h=0.7910298020395304,K_h=0.49627938678415584,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.711, MAE_h(kcal/mol): 0.546)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.711, MAE_h(kcal/mol): 0.546)"""), +) + +entry( + index = 1614, + label = "OCOO + [O][O] <=> [O]OCO + [O]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2479894189880207,B_g=-3.15490482152886,E_g=-0.3568613921127645,L_g=0.4810906762862788,A_g=0.15792007251726073,K_g=-0.6778841714725751,S_h=0.47793124857171077,B_h=-6.673854884730291,E_h=-0.33757495518230396,L_h=0.7690750781297131,A_h=0.9396988356338566,K_h=-2.9175958809170006,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.93, MAE_h(kcal/mol): 0.706)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.93, MAE_h(kcal/mol): 0.706)"""), +) + +entry( + index = 1615, + label = "C#C + C[CH2] <=> [CH]=CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.14458596807921137,B_g=-0.26183665553748486,E_g=-0.1736219151265525,L_g=0.13048216547403987,A_g=0.3958154498278796,K_g=0.4850271326267035,S_h=0.024982203367164488,B_h=-0.5198394811568279,E_h=-0.08064237653819734,L_h=0.2081263843898281,A_h=0.5616084350259897,K_h=-0.5860555149055359,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.163, MAE_h(kcal/mol): 0.114)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.163, MAE_h(kcal/mol): 0.114)"""), +) + +entry( + index = 1616, + label = "C#C + [CH3] <=> [CH]=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16571235015203062,B_g=-0.21305245265940984,E_g=-0.17063841842161237,L_g=0.14182971559504062,A_g=0.29419330039155295,K_g=0.7260746071931559,S_h=0.021969384827286376,B_h=-0.43422705359664193,E_h=-0.06862042421362288,L_h=0.183371425243433,A_h=0.5246702534628612,K_h=-0.24382571842682663,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.09300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.09300000000000001)"""), +) + +entry( + index = 1617, + label = "C#C + [C]#C <=> [CH]=CC#C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7182310163472445,B_g=-0.24387703163796812,E_g=-0.0696686798126559,L_g=-0.040618071847845785,A_g=0.4369393233284057,K_g=1.5903430224490422,S_h=0.8904088311031013,B_h=-0.16664331841131175,E_h=0.14764276937149645,L_h=0.008583967178095545,A_h=0.18698534139953985,K_h=0.9763951120587466,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.152, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.213, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.152, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.213, MAE_h(kcal/mol): 0.154)"""), +) + +entry( + index = 1618, + label = "C#C + [H] <=> [CH]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.048732889666933545,B_g=0.12204480747063426,E_g=-0.13358294951873195,L_g=0.10029533640538278,A_g=0.03177020815530836,K_g=1.322656660841429,S_h=0.065109134479799,B_h=0.2654065889411847,E_h=0.034460486510868624,L_h=0.1376293627401741,A_h=0.017519796375446928,K_h=0.16904037841749212,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.028999999999999998, MAE_g(kcal/mol): 0.021, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22899999999999998, MAE_h(kcal/mol): 0.142)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.028999999999999998, MAE_g(kcal/mol): 0.021, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22899999999999998, MAE_h(kcal/mol): 0.142)"""), +) + +entry( + index = 1619, + label = "C#C + [OH] <=> [CH]=CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.27968632255598413,B_g=-2.252547342688529,E_g=0.5418821705714593,L_g=0.06621603374870798,A_g=3.0933802813702296,K_g=0.8003541455498102,S_h=0.9083391331676798,B_h=-4.053567749167004,E_h=0.5568949500597085,L_h=0.12723477225465787,A_h=5.21608320849462,K_h=-0.3332866368226235,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.504, MAE_g(kcal/mol): 0.321, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.919, MAE_h(kcal/mol): 0.6629999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.504, MAE_g(kcal/mol): 0.321, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.919, MAE_h(kcal/mol): 0.6629999999999999)"""), +) + +entry( + index = 1620, + label = "C#CC#C + [H] <=> C#C[C]=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12190552875467883,B_g=0.06707369742064409,E_g=-0.12549745353458217,L_g=0.11019878615568772,A_g=0.04458385002320846,K_g=1.1664958984204474,S_h=-0.01371528829224318,B_h=0.16240631326277266,E_h=0.052427440869119844,L_h=0.13835507815488926,A_h=0.04770662544410401,K_h=0.0016713445914652298,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.028999999999999998, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.209, MAE_h(kcal/mol): 0.131)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.028999999999999998, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.209, MAE_h(kcal/mol): 0.131)"""), +) + +entry( + index = 1621, + label = "C#CC#C + [H] <=> [CH]=CC#C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03409396357414379,B_g=0.07721905230918742,E_g=-0.11817432525882005,L_g=0.09013532059937046,A_g=0.08620619471768028,K_g=1.295467989395181,S_h=0.09475350960210333,B_h=0.16064700316649347,E_h=0.06300529282299847,L_h=0.12057138526500043,A_h=0.06073285061530451,K_h=0.154086242599119,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.026000000000000002, MAE_g(kcal/mol): 0.021, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.204, MAE_h(kcal/mol): 0.129)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.026000000000000002, MAE_g(kcal/mol): 0.021, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.204, MAE_h(kcal/mol): 0.129)"""), +) + +entry( + index = 1622, + label = "C#CC + [CH3] <=> C[C]=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16869584685697078,B_g=-0.19178679187063516,E_g=-0.2009571957474904,L_g=0.1328059208928753,A_g=0.3863298362254409,K_g=0.6098575144164464,S_h=0.05236879719924387,B_h=-0.4003749951607365,E_h=-0.15599949232882263,L_h=0.155178480950559,A_h=0.5577819355665825,K_h=-0.3136629987903759,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.078, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09699999999999999, MAE_h(kcal/mol): 0.07400000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.078, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09699999999999999, MAE_h(kcal/mol): 0.07400000000000001)"""), +) + +entry( + index = 1623, + label = "C#CC + [H] <=> C=[C]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10401187898377258,B_g=0.08329600260008511,E_g=-0.10239917806218332,L_g=0.06225025557334532,A_g=0.08643343893844967,K_g=1.436176144803844,S_h=0.24656730999352838,B_h=0.20384539648888206,E_h=0.07545241175417372,L_h=0.10239917806218332,A_h=-0.013458722236535797,K_h=0.3047858132629006,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.24, MAE_h(kcal/mol): 0.14800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.24, MAE_h(kcal/mol): 0.14800000000000002)"""), +) + +entry( + index = 1624, + label = "C#CC + [H] <=> [CH]=CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06679513998873322,B_g=0.11469235735993415,E_g=-0.15456272241686128,L_g=0.10684143605528826,A_g=0.051305880682741854,K_g=1.1739069922010235,S_h=0.04590333259541785,B_h=0.26863199078436323,E_h=0.02424182703498033,L_h=0.1210918478351497,A_h=0.0859203068270349,K_h=0.02347945932659268,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.193, MAE_h(kcal/mol): 0.11800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.193, MAE_h(kcal/mol): 0.11800000000000001)"""), +) + +entry( + index = 1625, + label = "C#CC=C + [H] <=> C=[C]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0035772638624343516,B_g=0.07383238037384998,E_g=-0.10884265128980584,L_g=0.0839997266385968,A_g=0.0429564881841502,K_g=1.252416205247482,S_h=0.11343151845760074,B_h=0.20395535336989953,E_h=0.07238094954441965,L_h=0.11656162433723077,A_h=0.006853978916754342,K_h=0.0822550774597866,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.027999999999999997, MAE_g(kcal/mol): 0.019, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23199999999999998, MAE_h(kcal/mol): 0.14300000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.027999999999999997, MAE_g(kcal/mol): 0.019, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23199999999999998, MAE_h(kcal/mol): 0.14300000000000002)"""), +) + +entry( + index = 1626, + label = "C#CC=C + [H] <=> [CH]=CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06186907171915149,B_g=0.11538875093971132,E_g=-0.1232689940792952,L_g=0.09552320776922547,A_g=0.08858126334765719,K_g=1.2848461546888954,S_h=0.06164915795711659,B_h=0.22841709416691475,E_h=0.05442132564490292,L_h=0.11670823351192071,A_h=0.07520317615720086,K_h=0.15112473727038234,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.027000000000000003, MAE_g(kcal/mol): 0.02, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.182, MAE_h(kcal/mol): 0.114)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.027000000000000003, MAE_g(kcal/mol): 0.02, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.182, MAE_h(kcal/mol): 0.114)"""), +) + +entry( + index = 1627, + label = "C=C(C)C + [CH]=O <=> [CH2]C(C)(C)C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.19001282085688695,B_g=-0.48082677977183697,E_g=-0.18301956322417715,L_g=0.06389227832987256,A_g=0.6045722536688743,K_g=0.5035658627662454,S_h=0.3928026312880015,B_h=-0.7190080449731012,E_h=-0.06131928731406425,L_h=0.11160623423271107,A_h=0.629437169696287,K_h=-0.528416117876189,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13699999999999998, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.099)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13699999999999998, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.099)"""), +) + +entry( + index = 1628, + label = "C=C(C)C + [H] <=> [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10769909972722437,B_g=0.04208416359474511,E_g=-0.11427452121206784,L_g=0.06241885612423874,A_g=0.05873896583952143,K_g=1.187864185631505,S_h=0.2253236405809572,B_h=0.15009847304755283,E_h=0.13080470565835772,L_h=0.0759655438655885,A_h=0.027892395484759646,K_h=0.03489298357620392,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23399999999999999, MAE_h(kcal/mol): 0.146)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23399999999999999, MAE_h(kcal/mol): 0.146)"""), +) + +entry( + index = 1629, + label = "C=C(C)C + [OH] <=> C[C](C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.49191043337839585,B_g=-2.3931821935098467,E_g=1.0312782566039227,L_g=-0.15349980590035928,A_g=4.471528514831799,K_g=1.1846241228708576,S_h=1.0171744539987513,B_h=-4.802740631832559,E_h=1.2445506230253673,L_h=-0.017519796375446928,A_h=7.403712008630447,K_h=-0.10882799037233684,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5770000000000001, MAE_g(kcal/mol): 0.41600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.878, MAE_h(kcal/mol): 0.7)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5770000000000001, MAE_g(kcal/mol): 0.41600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.878, MAE_h(kcal/mol): 0.7)"""), +) + +entry( + index = 1630, + label = "C=C(C)C + [OH] <=> [CH2]C(C)(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3084803644650868,B_g=-2.3765273912650704,E_g=0.8402098496892684,L_g=-0.08196185911040672,A_g=4.038980136285356,K_g=0.8187609274321312,S_h=0.7283323884833809,B_h=-4.633201782221121,E_h=1.0224743756637924,L_h=0.05225884031822641,A_h=6.935163747238892,K_h=-0.5344490854146797,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.515, MAE_g(kcal/mol): 0.364, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.815, MAE_h(kcal/mol): 0.65)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.515, MAE_g(kcal/mol): 0.364, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.815, MAE_h(kcal/mol): 0.65)"""), +) + +entry( + index = 1631, + label = "C=C(C)C + [O]O <=> C[C](C)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8149124365965205,B_g=-3.048202664189527,E_g=0.22316115525428068,L_g=0.014829518019886667,A_g=1.5303578786246563,K_g=0.0044495884518394495,S_h=1.4638632874440374,B_h=-4.239387547627759,E_h=0.19553265628396294,L_h=-0.027701803557662733,A_h=1.7630486302337827,K_h=-0.8772726490508832,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.527, MAE_g(kcal/mol): 0.389, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.731, MAE_h(kcal/mol): 0.578)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.527, MAE_g(kcal/mol): 0.389, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.731, MAE_h(kcal/mol): 0.578)"""), +) + +entry( + index = 1632, + label = "C=C(C)C + [O]O <=> [CH2]C(C)(C)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10958302762199001,B_g=-2.3137493426628413,E_g=0.08141207470531948,L_g=0.15121270277519633,A_g=1.1913828058240636,K_g=-0.4245801699020444,S_h=0.3945252890906082,B_h=-3.1310588392655423,E_h=0.09698196905739032,L_h=0.1518944354375045,A_h=1.6140204041614663,K_h=-1.4220650117399378,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.40399999999999997, MAE_g(kcal/mol): 0.321, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.562, MAE_h(kcal/mol): 0.45399999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.40399999999999997, MAE_g(kcal/mol): 0.321, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.562, MAE_h(kcal/mol): 0.45399999999999996)"""), +) + +entry( + index = 1633, + label = "C=C(C)C=O + [CH3] <=> [CH2]C(C)(C)C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10791901348925928,B_g=-0.2543009439584223,E_g=-0.31760678558953515,L_g=0.10137291383935379,A_g=0.7023605731870594,K_g=0.42022587741375333,S_h=0.25632415056914337,B_h=-0.33382176031024163,E_h=-0.2074886344799269,L_h=0.1580007075633402,A_h=0.8099130637395937,K_h=-0.6576887576590369,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12, MAE_h(kcal/mol): 0.08900000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12, MAE_h(kcal/mol): 0.08900000000000001)"""), +) + +entry( + index = 1634, + label = "C=C(C)C=O + [H] <=> C=C(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07690384258360405,B_g=-0.07254955009531307,E_g=-0.1723024325543431,L_g=0.07088553596258233,A_g=0.5179555532620623,K_g=1.110740429285866,S_h=0.2638745230656749,B_h=-0.12187620691974083,E_h=-0.06998388953823925,L_h=0.11835025626844797,A_h=0.6441787222113597,K_h=-0.05307252123775555,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.11699999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.11699999999999999)"""), +) + +entry( + index = 1635, + label = "C=C(C)C=O + [H] <=> C[C](C)C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.042641278458566856,B_g=0.02578855382795912,E_g=-0.21209949302392525,L_g=0.11717738287092849,A_g=0.02487224648614704,K_g=0.9367153389289162,S_h=0.020151431061131212,B_h=0.19888267592562786,E_h=0.014756213432541701,L_h=0.14699768900286075,A_h=-0.08270956590132539,K_h=-0.35914116477919306,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.035, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.17300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.035, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.17300000000000001)"""), +) + +entry( + index = 1636, + label = "C=C(C)C=O + [O]O <=> [CH2]C(C)(C=O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20339090804734328,B_g=-4.2862071875649885,E_g=-0.3398547278487324,L_g=0.47510902195892957,A_g=0.832454224348171,K_g=-1.8107112729254797,S_h=0.8642317629622137,B_h=-6.193145392298206,E_h=-0.08405837030847277,L_h=0.4896673130056398,A_h=1.0525732392276355,K_h=-3.3930934171888585,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.61, MAE_g(kcal/mol): 0.483, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.042, MAE_h(kcal/mol): 0.821)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.61, MAE_g(kcal/mol): 0.483, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.042, MAE_h(kcal/mol): 0.821)"""), +) + +entry( + index = 1637, + label = "C=C(C)CO + [H] <=> C[C](C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2228386150699628,B_g=-0.9952857042175444,E_g=-0.24385504026176463,L_g=0.17653210724414764,A_g=0.03856554340218673,K_g=0.6952353672971286,S_h=0.6012295644859439,B_h=-1.7413651332971414,E_h=0.04884284654795099,L_h=0.22404814076115478,A_h=-0.09341936611242495,K_h=-0.7665680612425151,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37799999999999995, MAE_h(kcal/mol): 0.3)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37799999999999995, MAE_h(kcal/mol): 0.3)"""), +) + +entry( + index = 1638, + label = "C=C(C)CO + [H] <=> [CH2]C(C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06637730384086692,B_g=-0.8301158080118665,E_g=-0.2434152127376948,L_g=0.21078001045171588,A_g=0.07779815854921265,K_g=0.5131907550846395,S_h=0.12597393335232446,B_h=-1.3631501148907885,E_h=-0.0012315170673954327,L_h=0.2606197993875584,A_h=0.06112869538696732,K_h=-0.9848544614383556,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.297, MAE_h(kcal/mol): 0.22399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.297, MAE_h(kcal/mol): 0.22399999999999998)"""), +) + +entry( + index = 1639, + label = "C=C(C)CO + [O]O <=> C[C](CO)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.31479921989422294,B_g=-3.890736269297631,E_g=0.14040760660054832,L_g=0.4102271316999,A_g=1.4930751655010064,K_g=-1.2042844131967776,S_h=0.1612334398652532,B_h=-6.805333992592222,E_h=0.02407322648408691,L_h=0.6063315637651536,A_h=2.617215673353533,K_h=-3.0111765171215845,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.524, MAE_g(kcal/mol): 0.39399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.995, MAE_h(kcal/mol): 0.765)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.524, MAE_g(kcal/mol): 0.39399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.995, MAE_h(kcal/mol): 0.765)"""), +) + +entry( + index = 1640, + label = "C=C(C)CO + [O]O <=> [CH2]C(C)(CO)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.30356162665423964,B_g=-3.511099141896785,E_g=0.016178322427034045,L_g=0.40472928764902744,A_g=1.366140942054463,K_g=-1.3548666965208072,S_h=0.20064931648064152,B_h=-6.114064403470457,E_h=-0.08798016573142846,L_h=0.5694300344956976,A_h=2.4429266864821404,K_h=-3.186015288398063,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.465, MAE_g(kcal/mol): 0.354, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.883, MAE_h(kcal/mol): 0.6779999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.465, MAE_g(kcal/mol): 0.354, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.883, MAE_h(kcal/mol): 0.6779999999999999)"""), +) + +entry( + index = 1641, + label = "C=C(C)COO + [O]O <=> C[C](COO)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.44299428224309984,B_g=-5.4713884252996685,E_g=0.20255523575161063,L_g=0.5679859341250018,A_g=1.616336829121567,K_g=-1.959211705968912,S_h=0.02259247381971859,B_h=-9.44200470342711,E_h=0.06601078090414209,L_h=0.8686080468267081,A_h=2.9284156380091173,K_h=-4.168985821941653,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.696, MAE_g(kcal/mol): 0.53, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3519999999999999, MAE_h(kcal/mol): 1.032)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.696, MAE_g(kcal/mol): 0.53, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3519999999999999, MAE_h(kcal/mol): 1.032)"""), +) + +entry( + index = 1642, + label = "C=C(C)COO + [O]O <=> [CH2]C(C)(COO)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.28352748293286034,B_g=-5.334499438891679,E_g=0.015591885728274314,L_g=0.5854104345369002,A_g=1.57195090148419,K_g=-2.019995869795358,S_h=0.15406425122291548,B_h=-8.929920847611378,E_h=-0.033881380270843385,L_h=0.8385824878502102,A_h=2.6683896057790535,K_h=-4.036429136645751,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.7090000000000001, MAE_g(kcal/mol): 0.529, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.314, MAE_h(kcal/mol): 0.995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.7090000000000001, MAE_g(kcal/mol): 0.529, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.314, MAE_h(kcal/mol): 0.995)"""), +) + +entry( + index = 1643, + label = "C=C(C)O + [CH3] <=> [CH2]C(C)(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06871572017717134,B_g=-0.3745424585803704,E_g=-0.26446829022316914,L_g=0.11258118524439911,A_g=0.525183385574276,K_g=0.35007338732462073,S_h=0.2330499440871166,B_h=-0.48974794805171934,E_h=-0.12919200473676848,L_h=0.13408875117141222,A_h=0.6807137285440908,K_h=-0.715152223678756,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.08)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.08)"""), +) + +entry( + index = 1644, + label = "C=C(C)O + [H] <=> C[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.39825649258646695,B_g=0.5253080033727625,E_g=-0.17897315000273503,L_g=0.012769659115493114,A_g=-0.1517331653453456,K_g=1.475372107657197,S_h=0.4535281514445715,B_h=0.922508909901462,E_h=0.24661129274593535,L_h=0.026015798048728514,A_h=-0.40467064397915153,K_h=0.4239644113683466,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46399999999999997, MAE_h(kcal/mol): 0.3)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46399999999999997, MAE_h(kcal/mol): 0.3)"""), +) + +entry( + index = 1645, + label = "C=C(C)O + [H] <=> [CH2]C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.301721681511881,B_g=0.34601964364444404,E_g=-0.16333728152205373,L_g=0.01994617821656531,A_g=0.0950320670340142,K_g=1.412278849329385,S_h=0.42270357246601314,B_h=0.593466608686112,E_h=0.11058730046861603,L_h=0.04305178414769866,A_h=-0.08477675526445344,K_h=0.33312536673046445,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.314, MAE_h(kcal/mol): 0.2)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.314, MAE_h(kcal/mol): 0.2)"""), +) + +entry( + index = 1646, + label = "C=C(O)CC + [H] <=> CC[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3716249360040408,B_g=0.568594362199965,E_g=-0.1742669954951882,L_g=0.008503332132016081,A_g=-0.1488669559801574,K_g=1.4571632481607077,S_h=0.4442257993104953,B_h=0.9467214151015043,E_h=0.24375974429821617,L_h=0.008129478736556754,A_h=-0.40528640251284925,K_h=0.4256357559598118,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.433, MAE_h(kcal/mol): 0.28800000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.433, MAE_h(kcal/mol): 0.28800000000000003)"""), +) + +entry( + index = 1647, + label = "C=C(O)CC + [O]O <=> [CH2]C(O)(CC)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9565515602644642,B_g=-3.5877904011770885,E_g=0.0952886330897216,L_g=0.14394088771057564,A_g=1.5990149551319517,K_g=-0.7924005978228813,S_h=1.6755376138613618,B_h=-4.7496021364661924,E_h=0.4012326588326726,L_h=0.04483308562018134,A_h=2.235885209985018,K_h=-1.925660196341121,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.637, MAE_g(kcal/mol): 0.441, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.052, MAE_h(kcal/mol): 0.7020000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.637, MAE_g(kcal/mol): 0.441, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.052, MAE_h(kcal/mol): 0.7020000000000001)"""), +) + +entry( + index = 1648, + label = "C=C + C[C]=O <=> [CH2]CC(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.052581380502544274,B_g=-0.2731182315298752,E_g=-0.22456860333130402,L_g=0.11042603037645711,A_g=0.513315372883126,K_g=0.34209051776275384,S_h=0.13968189118583313,B_h=-0.4311702523043568,E_h=-0.1262524907842353,L_h=0.1510294413068339,A_h=0.5367288580811082,K_h=-0.635829329712768,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.107, MAE_h(kcal/mol): 0.083)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.107, MAE_h(kcal/mol): 0.083)"""), +) + +entry( + index = 1649, + label = "C=C + [CH2]C=O <=> [CH2]CCC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09836742575821017,B_g=-0.23661987749081648,E_g=-0.014521638753037807,L_g=0.020774520053563426,A_g=1.1278203981372432,K_g=0.7143458732179613,S_h=0.2558330098339321,B_h=-0.42179459558293564,E_h=-0.0018179537661551623,L_h=0.12178091095619238,A_h=1.7422301274278122,K_h=-0.33119745608329193,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.132, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16, MAE_h(kcal/mol): 0.12300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.132, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16, MAE_h(kcal/mol): 0.12300000000000001)"""), +) + +entry( + index = 1650, + label = "C=C + [CH2]CO <=> [CH2]CCCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.022086672167038322,B_g=-1.8966315797525146,E_g=-0.10053724154362116,L_g=0.21126382072819266,A_g=0.9068803718795151,K_g=0.14228420403657943,S_h=0.6690216468625687,B_h=-4.2742072266166184,E_h=-0.1902107432427184,L_h=0.4334720163469888,A_h=1.8365951227169872,K_h=-1.6020204432130951,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.248, MAE_g(kcal/mol): 0.172, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.535, MAE_h(kcal/mol): 0.402)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.248, MAE_g(kcal/mol): 0.172, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.535, MAE_h(kcal/mol): 0.402)"""), +) + +entry( + index = 1651, + label = "C=C + [CH]=C <=> [CH2]CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12742536418175476,B_g=-0.24015315860084385,E_g=-0.2144379093602297,L_g=0.13334837483922804,A_g=0.42840666936145155,K_g=0.4793167052725306,S_h=0.029908271636746222,B_h=-0.3720647635281106,E_h=-0.10657753954084641,L_h=0.19142759939264478,A_h=0.47977119371406945,K_h=-0.5395217628589514,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.141, MAE_h(kcal/mol): 0.1)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.141, MAE_h(kcal/mol): 0.1)"""), +) + +entry( + index = 1652, + label = "C=C + [CH]=O <=> [CH2]CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05577746051078479,B_g=-0.3653134110336392,E_g=-0.15226095837422932,L_g=0.09476084006083783,A_g=0.43695398424587467,K_g=0.7206793895645663,S_h=0.24201509511940597,B_h=-0.5458112964531495,E_h=-0.03739267000466727,L_h=0.16176123289413694,A_h=0.4521573556612207,K_h=-0.293042418370237,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.10800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.10800000000000001)"""), +) + +entry( + index = 1653, + label = "C=C + [H] <=> C[CH2]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0017886319312171758,B_g=0.08563441893638954,E_g=-0.10760380376367591,L_g=0.08690258829745745,A_g=0.019806899500609872,K_g=1.2837978990898624,S_h=0.0696393579777179,B_h=0.26551654582220213,E_h=0.09781031089438842,L_h=0.1667166229986567,A_h=-0.08509929544877129,K_h=0.0023677381712424086,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.21600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.21600000000000003)"""), +) + +entry( + index = 1654, + label = "C=C + [OH] <=> [CH2]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3985790327707849,B_g=-2.2064827400009523,E_g=0.6737571232050535,L_g=-0.053270443623586954,A_g=3.4749966326293893,K_g=1.0863006798650545,S_h=0.7685912678532363,B_h=-4.081855989423427,E_h=0.7481686098189287,L_h=0.1195597819596399,A_h=5.919125514343987,K_h=-0.1788558626629831,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.507, MAE_g(kcal/mol): 0.35600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.765, MAE_h(kcal/mol): 0.626)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.507, MAE_g(kcal/mol): 0.35600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.765, MAE_h(kcal/mol): 0.626)"""), +) + +entry( + index = 1655, + label = "C=C + [O]O <=> [CH2]COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.14401419229792065,B_g=-2.057557140350919,E_g=0.05755143152453298,L_g=0.14273869247811824,A_g=0.9749070289356437,K_g=-0.041673657905613296,S_h=0.43476950754299465,B_h=-2.7106936831358333,E_h=0.10673147917427082,L_h=0.16694386721942608,A_h=1.122755051151706,K_h=-1.0416068729608285,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35100000000000003, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.442, MAE_h(kcal/mol): 0.348)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35100000000000003, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.442, MAE_h(kcal/mol): 0.348)"""), +) + +entry( + index = 1656, + label = "C=C=C + [CH2]O <=> [CH2]C(=C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1529866737889445,B_g=-0.015628538021946796,E_g=-0.20174155483208153,L_g=0.11173085203119751,A_g=0.3379194867428253,K_g=0.2594982392011804,S_h=0.03574331678940553,B_h=-0.1558015699429912,E_h=-0.08556111434904458,L_h=0.10582983274992773,A_h=0.539338501390589,K_h=-0.7054686876904859,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10400000000000001, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11900000000000001, MAE_h(kcal/mol): 0.09300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10400000000000001, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11900000000000001, MAE_h(kcal/mol): 0.09300000000000001)"""), +) + +entry( + index = 1657, + label = "C=C=C + [CH3] <=> C=[C]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06896495577414422,B_g=-0.20222536510855832,E_g=-0.1939566076560461,L_g=0.11406193790876742,A_g=0.34302881648076944,K_g=0.5377258004689998,S_h=0.07438949523767172,B_h=-0.29307174020517496,E_h=-0.037055468902880424,L_h=0.12402403132894836,A_h=0.4941828755860898,K_h=-0.4268306207335348,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08800000000000001, MAE_h(kcal/mol): 0.065)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08800000000000001, MAE_h(kcal/mol): 0.065)"""), +) + +entry( + index = 1658, + label = "C=C=C + [CH3] <=> [CH2]C(=C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0698592717397528,B_g=-0.22871031251629462,E_g=-0.20518687043729494,L_g=0.11623175369417843,A_g=0.41757958181060006,K_g=0.5259237619064602,S_h=0.09703328226853179,B_h=-0.3514735049429095,E_h=-0.07361246661181509,L_h=0.131251863641162,A_h=0.5287826408129138,K_h=-0.45151960575131944,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08800000000000001, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08900000000000001, MAE_h(kcal/mol): 0.068)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08800000000000001, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08900000000000001, MAE_h(kcal/mol): 0.068)"""), +) + +entry( + index = 1659, + label = "C=C=C + [H] <=> C=[C]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05370294068892226,B_g=0.08988608500239759,E_g=-0.11181148707727698,L_g=0.0705190130258575,A_g=0.047596668563086565,K_g=1.3179285149576787,S_h=0.1775143887145702,B_h=0.2313492776607134,E_h=0.10110901732491191,L_h=0.10289764925612908,A_h=-0.054370012433761446,K_h=0.17373920246630445,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.25, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.25, MAE_h(kcal/mol): 0.154)"""), +) + +entry( + index = 1660, + label = "C=C=C + [H] <=> [CH2]C=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05019165095509837,B_g=0.07195578293781885,E_g=-0.10847612835308101,L_g=0.06969067118885938,A_g=0.08763563417090713,K_g=1.3088314156681684,S_h=0.18554857148757847,B_h=0.16697318905436406,E_h=0.09078040096800617,L_h=0.09275229436758577,A_h=0.021727479689047986,K_h=0.17656142907908565,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.128)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.128)"""), +) + +entry( + index = 1661, + label = "C=C=C + [OH] <=> C=[C]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.28412125009035455,B_g=-2.0830671367469673,E_g=0.8106167877781055,L_g=-0.06646526934568087,A_g=4.13322784423478,K_g=1.0628725337496032,S_h=0.5642474001704085,B_h=-3.754939521241081,E_h=0.9761018937093668,L_h=0.037561270555560695,A_h=6.802731679741475,K_h=-0.010203998558419297,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.552, MAE_g(kcal/mol): 0.377, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8490000000000001, MAE_h(kcal/mol): 0.6779999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.552, MAE_g(kcal/mol): 0.377, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8490000000000001, MAE_h(kcal/mol): 0.6779999999999999)"""), +) + +entry( + index = 1662, + label = "C=C=O + C[CH2] <=> [CH2]C(=O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7682833885863876,B_g=-0.20850756824402195,E_g=-0.0384189342274968,L_g=-0.11678886855800019,A_g=0.6515238418633252,K_g=1.49047285265026,S_h=1.084966536375376,B_h=-0.5000985557848285,E_h=0.08879384665095759,L_h=-0.038059741749506465,A_h=0.4454866382128287,K_h=0.73038491692904,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.142, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.207, MAE_h(kcal/mol): 0.163)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.142, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.207, MAE_h(kcal/mol): 0.163)"""), +) + +entry( + index = 1663, + label = "C=C=O + [CH3] <=> [CH2]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.49228428677385516,B_g=-0.1644368503322282,E_g=-0.12615719482068688,L_g=-0.030355429619550515,A_g=0.5042109431348812,K_g=1.3357195383063019,S_h=0.7748368186950274,B_h=-0.3704520626065213,E_h=0.0077702862585664195,L_h=0.01883194848892182,A_h=0.3438351669415641,K_h=0.5277710375075533,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.156, MAE_g(kcal/mol): 0.102, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.151, MAE_h(kcal/mol): 0.11699999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.156, MAE_g(kcal/mol): 0.102, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.151, MAE_h(kcal/mol): 0.11699999999999999)"""), +) + +entry( + index = 1664, + label = "C=C=O + [H] <=> C[C]=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.411202082711588,B_g=0.11017679477948422,E_g=-0.036769581012235056,L_g=0.0037825167070002575,A_g=0.14223289082543797,K_g=1.7359259329161452,S_h=0.53386264871592,B_h=0.26898385280361903,E_h=0.33144669168026475,L_h=0.0007257154147151656,A_h=-0.026536260618877774,K_h=0.9014631628747221,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.071, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.304, MAE_h(kcal/mol): 0.196)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.071, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.304, MAE_h(kcal/mol): 0.196)"""), +) + +entry( + index = 1665, + label = "C=C=O + [O]O <=> O=[C]COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5255352475935319,B_g=-2.875489725946052,E_g=0.1616659369305885,L_g=0.12410466637502782,A_g=1.9374182521512537,K_g=-0.07545974221290823,S_h=0.9347874282817437,B_h=-3.74352599699147,E_h=0.160610350872821,L_h=0.07573829964481911,A_h=2.346333231737679,K_h=-0.7249163947131055,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.532, MAE_g(kcal/mol): 0.377, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.721, MAE_h(kcal/mol): 0.5479999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.532, MAE_g(kcal/mol): 0.377, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.721, MAE_h(kcal/mol): 0.5479999999999999)"""), +) + +entry( + index = 1666, + label = "C=CC(C)=O + [H] <=> C[CH]C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16173191105919899,B_g=-0.012139239664326404,E_g=-0.3002555897649817,L_g=0.16636476097940084,A_g=0.009353665345217688,K_g=0.80640177400577,S_h=-0.09373457583800832,B_h=0.15830858683018903,E_h=-0.09193128298932213,L_h=0.18410447111688266,A_h=-0.1018127413634236,K_h=-0.418803768419261,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23800000000000002, MAE_h(kcal/mol): 0.149)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23800000000000002, MAE_h(kcal/mol): 0.149)"""), +) + +entry( + index = 1667, + label = "C=CC(C)=O + [O]O <=> [CH2]C(OO)C(C)=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2736167027238209,B_g=-4.857968307938257,E_g=-0.2927638609383261,L_g=0.6425586908310359,A_g=0.6886746067297542,K_g=-2.247929153685796,S_h=0.15776613288383629,B_h=-7.487528473800681,E_h=-0.059120149693715256,L_h=0.7694416010664379,A_h=1.0631071084291073,K_h=-4.1278546179823925,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.638, MAE_g(kcal/mol): 0.48100000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.162, MAE_h(kcal/mol): 0.892)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.638, MAE_g(kcal/mol): 0.48100000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.162, MAE_h(kcal/mol): 0.892)"""), +) + +entry( + index = 1668, + label = "C=CC(C)O + [O]O <=> [CH2]C(OO)C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1375267363178911,B_g=-3.48575774605163,E_g=-0.025414700432499788,L_g=0.38006229400744634,A_g=1.2948155785678108,K_g=-0.8999677492928848,S_h=0.5862094545389603,B_h=-6.3545107804206795,E_h=-0.19564261316498036,L_h=0.5626493601662882,A_h=2.1733857188147,K_h=-2.6386352737757313,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.46799999999999997, MAE_g(kcal/mol): 0.349, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.893, MAE_h(kcal/mol): 0.682)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.46799999999999997, MAE_g(kcal/mol): 0.349, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.893, MAE_h(kcal/mol): 0.682)"""), +) + +entry( + index = 1669, + label = "C=CC + [CH2]O <=> C[CH]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4281647642232132,B_g=-2.369446168127547,E_g=-0.2103035306339736,L_g=0.20292175868833545,A_g=0.599162375122816,K_g=-0.4598396764149731,S_h=1.2567338454421009,B_h=-3.6061312089307993,E_h=0.03404998082173681,L_h=0.11346084029253872,A_h=1.0245782173205928,K_h=-1.700813035577906,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33299999999999996, MAE_g(kcal/mol): 0.27699999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7170000000000001, MAE_h(kcal/mol): 0.584)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33299999999999996, MAE_g(kcal/mol): 0.27699999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7170000000000001, MAE_h(kcal/mol): 0.584)"""), +) + +entry( + index = 1670, + label = "C=CC + [CH3] <=> C[CH]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09837475621694468,B_g=-0.1872932206663887,E_g=-0.2175826761573287,L_g=0.12882548180004363,A_g=0.32859514323254563,K_g=0.44823556023826494,S_h=0.020906468310784368,B_h=-0.1912443379242824,E_h=-0.07233696679201267,L_h=0.15469467067408224,A_h=0.47537291847337143,K_h=-0.5902265459254645,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.085)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.085)"""), +) + +entry( + index = 1671, + label = "C=CC + [CH3] <=> [CH2]C(C)C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04459851094067745,B_g=-0.18494014341261528,E_g=-0.23059424041106022,L_g=0.1156526474541532,A_g=0.4121183900534001,K_g=0.4537553956653409,S_h=0.0896295189466902,B_h=-0.21110255063603373,E_h=-0.09898318429190787,L_h=0.14861772038318452,A_h=0.4836929891370251,K_h=-0.6034653543999654,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.115, MAE_h(kcal/mol): 0.083)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.115, MAE_h(kcal/mol): 0.083)"""), +) + +entry( + index = 1672, + label = "C=CC + [CH]=O <=> C[CH]CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.24080556942821404,B_g=-0.44095641471490976,E_g=-0.13468251832890643,L_g=0.04084531606861518,A_g=0.6064268597287021,K_g=0.7631154151785674,S_h=0.5107277209498486,B_h=-0.7476041644963725,E_h=-0.02882336374404072,L_h=0.0735684838594081,A_h=0.6052759777073861,K_h=-0.12963183226083827,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13, MAE_h(kcal/mol): 0.1)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13, MAE_h(kcal/mol): 0.1)"""), +) + +entry( + index = 1673, + label = "C=CC + [CH]=O <=> [CH2]C(C)C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11930321590393253,B_g=-0.4252252502706801,E_g=-0.18491815203641176,L_g=0.08238702571700754,A_g=0.5327044362358695,K_g=0.588152026103602,S_h=0.3323556685633423,B_h=-0.6446918543227745,E_h=-0.07282810752722393,L_h=0.12029282783308956,A_h=0.5967653151166354,K_h=-0.37715943234858573,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.109, MAE_h(kcal/mol): 0.08800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.109, MAE_h(kcal/mol): 0.08800000000000001)"""), +) + +entry( + index = 1674, + label = "C=CC + [OH] <=> C[CH]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.41193512858503767,B_g=-2.222404496372279,E_g=0.8834155734703915,L_g=-0.11365143221963564,A_g=3.9602216876419236,K_g=1.129411107682629,S_h=0.7419817026470136,B_h=-4.231455991277033,E_h=1.082415536735771,L_h=0.02472563731145711,A_h=6.718966527782383,K_h=-0.08938028334971732,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.535, MAE_g(kcal/mol): 0.385, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.812, MAE_h(kcal/mol): 0.665)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.535, MAE_g(kcal/mol): 0.385, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.812, MAE_h(kcal/mol): 0.665)"""), +) + +entry( + index = 1675, + label = "C=CC + [O]O <=> C[CH]COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6699526151218497,B_g=-2.776792429544789,E_g=0.13732881393205973,L_g=0.053351078669666416,A_g=1.3789179316286906,K_g=0.07157459908362503,S_h=1.2801473306400832,B_h=-3.8255978129828936,E_h=0.10249447402573177,L_h=0.015819129949043713,A_h=1.5665336924793973,K_h=-0.7655344665609514,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.483, MAE_g(kcal/mol): 0.35600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.52)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.483, MAE_g(kcal/mol): 0.35600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.52)"""), +) + +entry( + index = 1676, + label = "C=CC + [O]O <=> [CH2]C(C)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12623049940803183,B_g=-2.2041076713709753,E_g=0.07074625724662689,L_g=0.14918949616447527,A_g=1.0587601463995506,K_g=-0.24864916027412542,S_h=0.43613297286761105,B_h=-2.977214501804662,E_h=0.09294288629468268,L_h=0.1393886728364533,A_h=1.367350467745655,K_h=-1.1716492109107985,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.377, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.524, MAE_h(kcal/mol): 0.423)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.377, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.524, MAE_h(kcal/mol): 0.423)"""), +) + +entry( + index = 1677, + label = "C=CC=C + [H] <=> C=C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.024197844282573353,B_g=0.10610105972310412,E_g=-0.10626232981526301,L_g=0.07650799781194124,A_g=0.006494786438764007,K_g=1.2149868829491426,S_h=0.11931787682140152,B_h=0.26769369206634763,E_h=0.08955621435934523,L_h=0.1358407308089569,A_h=-0.0989905147506424,K_h=-0.03295041201156231,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.195)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.195)"""), +) + +entry( + index = 1678, + label = "C=CC=C + [H] <=> [CH2]CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08503332132016082,B_g=0.08900642995425799,E_g=-0.1091798523915927,L_g=0.06288800548324651,A_g=0.06763814274320033,K_g=1.280161991557552,S_h=0.1924978463678813,B_h=0.22260404039045892,E_h=0.10514810008761956,L_h=0.11692081681522112,A_h=-0.062125637774858876,K_h=0.07643469322459628,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.29100000000000004, MAE_h(kcal/mol): 0.179)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.29100000000000004, MAE_h(kcal/mol): 0.179)"""), +) + +entry( + index = 1679, + label = "C=CC=CO + [H] <=> C[CH]C=CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3013991413275631,B_g=0.4714877753440882,E_g=-0.15276676002690961,L_g=0.011384202414673254,A_g=-0.03677691147096955,K_g=1.4710911197562513,S_h=0.40131329387875214,B_h=0.7498546153278629,E_h=0.15525178553790397,L_h=0.02133163491738517,A_h=-0.149731950110828,K_h=0.42982144789720944,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.318, MAE_h(kcal/mol): 0.204)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.318, MAE_h(kcal/mol): 0.204)"""), +) + +entry( + index = 1680, + label = "C=CC=O + [CH3] <=> C=CC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.28588056018663377,B_g=-0.24902301366958476,E_g=-0.1160998054369575,L_g=-0.007535711579062527,A_g=1.5531922575826131,K_g=0.8437064785056232,S_h=0.5474386582922077,B_h=-0.5362083955109589,E_h=-0.10961967991566249,L_h=0.054714543994282785,A_h=2.3554963051557993,K_h=-0.024183183365104357,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19699999999999998, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19899999999999998, MAE_h(kcal/mol): 0.14400000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19699999999999998, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19899999999999998, MAE_h(kcal/mol): 0.14400000000000002)"""), +) + +entry( + index = 1681, + label = "C=CC=O + [CH3] <=> CC[CH]C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2683680942699213,B_g=-0.20069329923304854,E_g=-0.014162446275047475,L_g=-0.015218032332814989,A_g=1.0494431333480054,K_g=1.028595308707097,S_h=0.49375770897948895,B_h=-0.44252513288409207,E_h=0.007513720202859038,L_h=0.03725339128871183,A_h=1.5413389058089324,K_h=0.11600450947340904,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.157, MAE_h(kcal/mol): 0.12300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.157, MAE_h(kcal/mol): 0.12300000000000001)"""), +) + +entry( + index = 1682, + label = "C=CC=O + [CH3] <=> [CH2]C(C)C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.007616346625141991,B_g=-0.32185845165554317,E_g=-0.3348187026981332,L_g=0.13766601503384657,A_g=0.674013689260761,K_g=0.3920109417446758,S_h=0.16387240500967198,B_h=-0.4509038472176218,E_h=-0.24293873291995255,L_h=0.1831515114813981,A_h=0.8588585367098277,K_h=-0.6364524187052002,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10400000000000001, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.106, MAE_h(kcal/mol): 0.084)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10400000000000001, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.106, MAE_h(kcal/mol): 0.084)"""), +) + +entry( + index = 1683, + label = "C=CC=O + [H] <=> C=CC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0713913376152626,B_g=-0.08587632407462793,E_g=-0.17590901825171543,L_g=0.0804884369047729,A_g=0.5445211357158781,K_g=1.1057923696400809,S_h=0.2620052560883782,B_h=-0.14055421577523824,E_h=-0.07662528515169319,L_h=0.13486577979726885,A_h=0.6647040066679503,K_h=-0.03954049441387478,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.198, MAE_h(kcal/mol): 0.126)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.198, MAE_h(kcal/mol): 0.126)"""), +) + +entry( + index = 1684, + label = "C=CCC + [H] <=> C[CH]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1509854585544269,B_g=0.04876954196060602,E_g=-0.08144872699899196,L_g=0.05361497518410829,A_g=0.07287209027963092,K_g=1.384371792927156,S_h=0.24657464045226288,B_h=0.18345206028951244,E_h=0.1673250510736199,L_h=0.10238451714471433,A_h=-0.011039670854151912,K_h=0.22820451086361432,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.294, MAE_h(kcal/mol): 0.184)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.294, MAE_h(kcal/mol): 0.184)"""), +) + +entry( + index = 1685, + label = "C=CCC + [H] <=> [CH2]CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08319337617780218,B_g=0.053541670596763326,E_g=-0.11642234562127536,L_g=0.07342920514345266,A_g=0.09051650445356428,K_g=1.295306719303022,S_h=0.17761701513685316,B_h=0.19606044931284664,E_h=0.12275586196788044,L_h=0.11889271021480072,A_h=0.03323629990220768,K_h=0.1228291665552254,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.266, MAE_h(kcal/mol): 0.165)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.266, MAE_h(kcal/mol): 0.165)"""), +) + +entry( + index = 1686, + label = "C=CCC + [OH] <=> CC[CH]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4060780920561749,B_g=-2.2626560452834,E_g=0.8057713545546032,L_g=-0.0866093699480776,A_g=3.6849922839965137,K_g=1.0326270610110702,S_h=0.8086375639197915,B_h=-4.401156110980631,E_h=0.9702741790154419,L_h=0.05391552399222266,A_h=6.36667201146121,K_h=-0.2055314019978163,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.527, MAE_g(kcal/mol): 0.381, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.826, MAE_h(kcal/mol): 0.665)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.527, MAE_g(kcal/mol): 0.381, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.826, MAE_h(kcal/mol): 0.665)"""), +) + +entry( + index = 1687, + label = "C=CCC + [O]O <=> CC[CH]COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7973193356337286,B_g=-3.34748330294282,E_g=0.08847863692537423,L_g=0.09072175729813019,A_g=1.177235020466485,K_g=-0.26504006600445984,S_h=1.4413221268354601,B_h=-4.514345724299993,E_h=0.18028530211620994,L_h=0.033170325773597215,A_h=1.312855837513407,K_h=-1.255304405988874,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.536, MAE_g(kcal/mol): 0.41, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.779, MAE_h(kcal/mol): 0.624)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.536, MAE_g(kcal/mol): 0.41, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.779, MAE_h(kcal/mol): 0.624)"""), +) + +entry( + index = 1688, + label = "C=CCC + [O]O <=> [CH2]C(CC)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07285742936216193,B_g=-2.0325676065250198,E_g=0.049194708567206834,L_g=0.15617542333845053,A_g=1.0649104012777932,K_g=-0.27220925464679757,S_h=0.3559450847709525,B_h=-2.7409611472505704,E_h=0.057294865468825604,L_h=0.16860055089342232,A_h=1.4441443534482414,K_h=-1.2412885688885165,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.371, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.505, MAE_h(kcal/mol): 0.41200000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.371, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.505, MAE_h(kcal/mol): 0.41200000000000003)"""), +) + +entry( + index = 1689, + label = "C=CCCO + [H] <=> C[CH]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.01922779326058464,B_g=-0.1469243844155158,E_g=-0.12208879022304124,L_g=0.11172352157246301,A_g=0.1187021182877038,K_g=1.2042624218205742,S_h=0.10209129879533446,B_h=-0.2621665261805372,E_h=0.025378048138827304,L_h=0.20361815226811264,A_h=0.1306434355661988,K_h=-0.09014998151683945,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.292, MAE_h(kcal/mol): 0.19399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.292, MAE_h(kcal/mol): 0.19399999999999998)"""), +) + +entry( + index = 1690, + label = "C=CCCO + [O]O <=> OCC[CH]COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10689274926642975,B_g=-5.046771603103951,E_g=0.16397503143195494,L_g=0.5045261528604645,A_g=0.6806330934980114,K_g=-1.6291797928244052,S_h=0.4249540232975037,B_h=-8.28543424613317,E_h=0.30312179913016984,L_h=0.7010484210735844,A_h=0.9373970715912245,K_h=-3.5781288565650224,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.65, MAE_g(kcal/mol): 0.514, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.228, MAE_h(kcal/mol): 0.95)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.65, MAE_g(kcal/mol): 0.514, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.228, MAE_h(kcal/mol): 0.95)"""), +) + +entry( + index = 1691, + label = "C=CCCO + [O]O <=> [CH2]C(CCO)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05770537115795741,B_g=-5.006695985202458,E_g=0.1208939254493183,L_g=0.47299784984339455,A_g=0.9151344684145583,K_g=-1.5190469807973281,S_h=0.6360785653097409,B_h=-8.189427228087467,E_h=0.2330646050045856,L_h=0.6558708038928818,A_h=1.2058824532008978,K_h=-3.3571668389310902,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6609999999999999, MAE_g(kcal/mol): 0.507, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.207, MAE_h(kcal/mol): 0.9279999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6609999999999999, MAE_g(kcal/mol): 0.507, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.207, MAE_h(kcal/mol): 0.9279999999999999)"""), +) + +entry( + index = 1692, + label = "C=CCO + [CH3] <=> CC[CH]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24598087329476864,B_g=-0.08331066351755412,E_g=-0.26863199078436323,L_g=0.17281556466575787,A_g=0.35620898128539435,K_g=0.2932036884623959,S_h=-0.27271505629947784,B_h=-0.0303847514544885,E_h=-0.06502849943371954,L_h=0.20372810914913012,A_h=0.6263217247341258,K_h=-0.7534245487315628,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14, MAE_h(kcal/mol): 0.1)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14, MAE_h(kcal/mol): 0.1)"""), +) + +entry( + index = 1693, + label = "C=CCOO + [CH2]OO <=> [CH2]C(COO)COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9207276084289792,B_g=-1.820827305979085,E_g=-0.4289857756014768,L_g=0.5239005552957391,A_g=0.7507782531284095,K_g=-1.5424531355365756,S_h=-0.7939766464507982,B_h=-3.8029686868695025,E_h=-0.5024736244148055,L_h=0.7717506955678043,A_h=1.7887345576394587,K_h=-3.4138019631138112,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.557, MAE_h(kcal/mol): 0.382)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.557, MAE_h(kcal/mol): 0.382)"""), +) + +entry( + index = 1694, + label = "C=CCOO + [O]O <=> OOC[CH]COO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.006113602584570183,B_g=-5.424136288297103,E_g=0.008561975801892054,L_g=0.550187580317644,A_g=1.3068448613511197,K_g=-1.8170594501895536,S_h=0.7762515972307853,B_h=-8.854483096774674,E_h=0.16976609383220728,L_h=0.7154674334043394,A_h=2.3088159439345253,K_h=-3.8053584164169485,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.713, MAE_g(kcal/mol): 0.55, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.334, MAE_h(kcal/mol): 1.04)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.713, MAE_g(kcal/mol): 0.55, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.334, MAE_h(kcal/mol): 1.04)"""), +) + +entry( + index = 1695, + label = "C=CCOO + [O]O <=> [CH2]C(COO)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03749529642695022,B_g=-6.185221166406214,E_g=0.020789180971032422,L_g=0.6119173733208401,A_g=1.6225310667522166,K_g=-1.9734621177487737,S_h=1.08913023693657,B_h=-10.757631454342155,E_h=-0.003569933403699855,L_h=0.8427315274939351,A_h=2.805241939893371,K_h=-4.1633413687160905,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.818, MAE_g(kcal/mol): 0.606, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.5719999999999998, MAE_h(kcal/mol): 1.21)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.818, MAE_g(kcal/mol): 0.606, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.5719999999999998, MAE_h(kcal/mol): 1.21)"""), +) + +entry( + index = 1696, + label = "C=CO + C[CH2] <=> CCC[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07925691983737748,B_g=-0.4075075315094017,E_g=-0.3063545314320828,L_g=0.1195597819596399,A_g=0.41713242382779575,K_g=0.16335927289825722,S_h=0.3048737787677145,B_h=-0.5051419113941623,E_h=-0.17027922594362202,L_h=0.10144621842669876,A_h=0.5920591606090887,K_h=-0.8268537538750156,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.095, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.125, MAE_h(kcal/mol): 0.107)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.095, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.125, MAE_h(kcal/mol): 0.107)"""), +) + +entry( + index = 1697, + label = "C=CO + C[CH2] <=> [CH2]C(O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.012908937831448551,B_g=-0.6208092197657844,E_g=-0.2616387331516534,L_g=0.13355362768379397,A_g=0.6178110621433753,K_g=0.118291612598572,S_h=0.2493822061475751,B_h=-0.9183745311752058,E_h=-0.18037326762102388,L_h=0.12393606582413438,A_h=0.9058174553630131,K_h=-0.8357089480262874,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.135, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.147)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.135, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.147)"""), +) + +entry( + index = 1698, + label = "C=CO + [CH3] <=> [CH2]C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06563692750868275,B_g=-0.4933618642078262,E_g=-0.2458855773312202,L_g=0.11417189478978489,A_g=0.5839516732487354,K_g=0.4504786806110209,S_h=0.32275276762115174,B_h=-0.7526621810231753,E_h=-0.17445025696355063,L_h=0.11996295719003722,A_h=0.7512254111112138,K_h=-0.526231641173309,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.078, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.125, MAE_h(kcal/mol): 0.09699999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.078, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.125, MAE_h(kcal/mol): 0.09699999999999999)"""), +) + +entry( + index = 1699, + label = "C=CO + [H] <=> C[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.36142826790435595,B_g=0.5125016919635969,E_g=-0.22779400517448256,L_g=0.01842144279979001,A_g=-0.051019992792096486,K_g=1.5317799876191487,S_h=0.5129855022400736,B_h=0.8407889559292935,E_h=0.09778831951818494,L_h=0.009668875070801044,A_h=-0.22796993618411043,K_h=0.554248654456555,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33299999999999996, MAE_h(kcal/mol): 0.223)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33299999999999996, MAE_h(kcal/mol): 0.223)"""), +) + +entry( + index = 1700, + label = "C=CO + [H] <=> [CH2]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.34444359501652727,B_g=0.24206640833054743,E_g=-0.18027797165747544,L_g=0.02050329308038705,A_g=0.15229028020916732,K_g=1.5069957066378157,S_h=0.5435022019517831,B_h=0.4258043565107053,E_h=0.058101215929620226,L_h=0.02331085877569926,A_h=0.013979184806685058,K_h=0.5114461059058293,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23399999999999999, MAE_h(kcal/mol): 0.149)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23399999999999999, MAE_h(kcal/mol): 0.149)"""), +) + +entry( + index = 1701, + label = "C=COO + [CH3] <=> [CH2]C(C)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08358189049073049,B_g=-0.5312530054064393,E_g=-0.21816178239735395,L_g=0.11735331388055643,A_g=0.5745540251511108,K_g=0.3701075310459999,S_h=0.2869214853269323,B_h=-0.739166806492967,E_h=-0.08941693564338979,L_h=0.12877416858890214,A_h=0.6740723329306368,K_h=-0.5838637077439214,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.131, MAE_h(kcal/mol): 0.096)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.131, MAE_h(kcal/mol): 0.096)"""), +) + +entry( + index = 1702, + label = "C=O + CC[CH]O <=> CCC(O)C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1590709545385767,B_g=-3.195266327320998,E_g=0.06702971466823711,L_g=0.29258059946996373,A_g=1.870065997298699,K_g=-0.4607120010043782,S_h=0.8088941299754989,B_h=-5.636800226643585,E_h=0.11300635185099991,L_h=0.4214207421874763,A_h=3.304035674023459,K_h=-1.9678763081930872,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.435, MAE_g(kcal/mol): 0.301, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.816, MAE_h(kcal/mol): 0.615)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.435, MAE_g(kcal/mol): 0.301, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.816, MAE_h(kcal/mol): 0.615)"""), +) + +entry( + index = 1703, + label = "C=O + C[CH]CO <=> CC(C[O])CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2638818535244094,B_g=-1.8632633315930858,E_g=-0.1622743650055517,L_g=0.1708216798899748,A_g=1.2306007600536204,K_g=0.049253352237082805,S_h=1.0498169867434646,B_h=-4.253872534087124,E_h=-0.3497068643878959,L_h=0.33388773443885217,A_h=2.151365020776272,K_h=-1.3784561127284172,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.624, MAE_h(kcal/mol): 0.429)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.624, MAE_h(kcal/mol): 0.429)"""), +) + +entry( + index = 1704, + label = "C=O + C[CH]C <=> CC(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5416622568094244,B_g=-0.33506793829510606,E_g=0.13159639520168337,L_g=-0.15309663066996196,A_g=1.8759376947450306,K_g=1.2986054257335455,S_h=0.9353445431455655,B_h=-0.8957673964380181,E_h=0.06436142768888034,L_h=-0.14218157761429648,A_h=3.0882123079624098,K_h=0.6304267816254441,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.204, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.436, MAE_h(kcal/mol): 0.313)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.204, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.436, MAE_h(kcal/mol): 0.313)"""), +) + +entry( + index = 1705, + label = "C=O + [CH3] <=> [CH2]OC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3739486914228762,B_g=-0.3712804044435194,E_g=-0.32396962377107824,L_g=0.20815570622476606,A_g=0.4698384221288265,K_g=0.3009813051796968,S_h=-0.09448228262892697,B_h=-0.6305807212588685,E_h=-0.34965555117675434,L_h=0.15042834369060518,A_h=0.9479675930863687,K_h=-0.5328950281629665,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.1, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22899999999999998, MAE_h(kcal/mol): 0.152)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.1, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22899999999999998, MAE_h(kcal/mol): 0.152)"""), +) + +entry( + index = 1706, + label = "C=O + [CH]=O <=> [CH2]OC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4033658223244112,B_g=-0.338461940689178,E_g=-0.4278495544976299,L_g=0.2738805992382628,A_g=0.2507016887197845,K_g=0.03279647237813788,S_h=-0.2654945544459987,B_h=-0.31433007053521517,E_h=-0.3105915365806219,L_h=0.25468945827135064,A_h=0.4731297981006155,K_h=-0.8863844092578625,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.162, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.162, MAE_h(kcal/mol): 0.134)"""), +) + +entry( + index = 1707, + label = "C=O + [H] <=> C[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07324594367509026,B_g=-0.07350984018953212,E_g=-0.10865205936270894,L_g=0.06771144733054531,A_g=0.3112512778667266,K_g=1.268440588041092,S_h=0.2992366560008866,B_h=-0.16726640740374393,E_h=-9.52959635484561e-05,L_h=0.09583841749480886,A_h=0.32284073312596573,K_h=0.19710870491187968,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.165, MAE_h(kcal/mol): 0.11)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.165, MAE_h(kcal/mol): 0.11)"""), +) + +entry( + index = 1708, + label = "C=O + [H] <=> [CH2]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3592364607427415,B_g=-0.021514896385747585,E_g=-0.23280803894887822,L_g=0.20324429887265336,A_g=-0.02037134482316611,K_g=0.8350785285751207,S_h=-0.27328683208076854,B_h=0.0924077628070644,E_h=-0.09272297253264779,L_h=0.21885817597713114,A_h=0.15249553305373326,K_h=-0.3827965551154136,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.135)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.135)"""), +) + +entry( + index = 1709, + label = "C=[C]C + C=O <=> C=C(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11231728872995723,B_g=-0.26018730232222315,E_g=-0.08973214536897314,L_g=0.0245277149256257,A_g=1.5022528998365963,K_g=0.8050236477636845,S_h=0.4268819339446763,B_h=-0.6087212933125995,E_h=-0.21401274275362886,L_h=0.04526558268551664,A_h=2.522806695311951,K_h=0.06363571227416517,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.187, MAE_g(kcal/mol): 0.126, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.222)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.187, MAE_g(kcal/mol): 0.126, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.222)"""), +) + +entry( + index = 1710, + label = "CC(C)=C=O + [H] <=> C[C](C)C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.40786672398739204,B_g=0.149731950110828,E_g=-0.053292434999790445,L_g=-0.021023755650536314,A_g=0.10033931915778976,K_g=1.5142675217024364,S_h=0.5449316414050099,B_h=0.2400212103436229,E_h=0.21831572203077837,L_h=0.027130027776372,A_h=-0.11302834322720343,K_h=0.4115759361070474,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.315, MAE_h(kcal/mol): 0.19899999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.315, MAE_h(kcal/mol): 0.19899999999999998)"""), +) + +entry( + index = 1711, + label = "CC(C)=CO + [H] <=> CC(C)[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3347014153583812,B_g=2.9150448812773955,E_g=-0.007301136899558636,L_g=-0.09777365860071595,A_g=-0.1950928287598931,K_g=2.211511434692817,S_h=-0.8976586547915184,B_h=4.154508165941023,E_h=0.30413340243553033,L_h=-0.0036359075323103246,A_h=-0.5679712732075328,K_h=1.44001730518072,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.402, MAE_g(kcal/mol): 0.33799999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.909, MAE_h(kcal/mol): 0.73)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.402, MAE_g(kcal/mol): 0.33799999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.909, MAE_h(kcal/mol): 0.73)"""), +) + +entry( + index = 1712, + label = "CC(C)=CO + [H] <=> C[C](C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5682058478870367,B_g=1.6831832823214419,E_g=-0.07027710788761912,L_g=0.05918612382232572,A_g=0.05068279169030964,K_g=1.4006234199415353,S_h=-1.1662393323647402,B_h=2.6948818836455244,E_h=0.16371113491751307,L_h=0.1589096844464178,A_h=-0.18263104891124884,K_h=0.48083411023057143,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.267, MAE_g(kcal/mol): 0.217, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.705, MAE_h(kcal/mol): 0.55)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.267, MAE_g(kcal/mol): 0.217, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.705, MAE_h(kcal/mol): 0.55)"""), +) + +entry( + index = 1713, + label = "CC(C)=CO + [O]O <=> CC(C)([CH]O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4035124314991011,B_g=-2.9897275948644473,E_g=0.18227185643325852,L_g=0.11659094617216877,A_g=2.169148713666161,K_g=-0.7849015385374913,S_h=0.9725319603056668,B_h=-4.139128863516049,E_h=0.2052675054833744,L_h=0.07665460698663118,A_h=3.2070023917549273,K_h=-1.842276228236222,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5479999999999999, MAE_g(kcal/mol): 0.40700000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.784, MAE_h(kcal/mol): 0.58)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5479999999999999, MAE_g(kcal/mol): 0.40700000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.784, MAE_h(kcal/mol): 0.58)"""), +) + +entry( + index = 1714, + label = "CC(C)=CO + [O]O <=> C[C](C)C(O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6733686088921252,B_g=-3.4790723676857698,E_g=0.3267112153377799,L_g=0.3775259552853106,A_g=2.178392422130361,K_g=-1.196953954462281,S_h=-0.5719297209241611,B_h=-5.988339705715104,E_h=0.09648349786344455,L_h=0.593393304098767,A_h=3.5548986328354024,K_h=-2.7415329230318606,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.556, MAE_g(kcal/mol): 0.396, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.02, MAE_h(kcal/mol): 0.7490000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.556, MAE_g(kcal/mol): 0.396, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.02, MAE_h(kcal/mol): 0.7490000000000001)"""), +) + +entry( + index = 1715, + label = "CC(C)=O + [CH2]O <=> CC(C)([O])CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.022555821526046106,B_g=-2.5075300193092596,E_g=-0.21967918735539477,L_g=0.3098951430008447,A_g=2.0607678812766284,K_g=-1.1898140876548813,S_h=0.43580310222455865,B_h=-3.5556023568739143,E_h=0.11137165955320717,L_h=0.2840552759617441,A_h=3.6167457131783505,K_h=-2.5042899565486123,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.391, MAE_g(kcal/mol): 0.293, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.675, MAE_h(kcal/mol): 0.514)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.391, MAE_g(kcal/mol): 0.293, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.675, MAE_h(kcal/mol): 0.514)"""), +) + +entry( + index = 1716, + label = "CC(C)=O + [CH3] <=> CC(C)(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16558040189480971,B_g=-0.22734684719167825,E_g=-0.1416757759616162,L_g=0.017937632523313235,A_g=1.7012088803495693,K_g=0.6607455589513221,S_h=0.3462615487826825,B_h=-0.3724679387585079,E_h=-0.03424057274883372,L_h=0.0434036461669545,A_h=2.7074242985402477,K_h=-0.22653316627214914,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18899999999999997, MAE_g(kcal/mol): 0.129, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17300000000000001, MAE_h(kcal/mol): 0.124)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18899999999999997, MAE_g(kcal/mol): 0.129, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17300000000000001, MAE_h(kcal/mol): 0.124)"""), +) + +entry( + index = 1717, + label = "CC(C)=O + [CH]=O <=> CC(C)([O])C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0017959623899516724,B_g=-0.2171721704681969,E_g=-0.3408003570254825,L_g=0.12678028381311907,A_g=1.5575318891534353,K_g=0.20106715262850788,S_h=0.1802999630336789,B_h=-0.19971101776262598,E_h=-0.2493748756888406,L_h=0.1330111737374412,A_h=2.3527034003779566,K_h=-0.6132808386454565,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.196, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.179, MAE_h(kcal/mol): 0.129)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.196, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.179, MAE_h(kcal/mol): 0.129)"""), +) + +entry( + index = 1718, + label = "CC(C)=O + [H] <=> CC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04338898524948551,B_g=-0.12904539556207853,E_g=-0.23574022244267687,L_g=0.12031481920929306,A_g=0.4343443409363938,K_g=0.8525323508219572,S_h=0.11680352947546918,B_h=-0.15009114258881834,E_h=-0.096549471992055,L_h=0.14557558000836843,A_h=0.5630232135617476,K_h=-0.33483336361560223,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.159, MAE_h(kcal/mol): 0.10400000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.159, MAE_h(kcal/mol): 0.10400000000000001)"""), +) + +entry( + index = 1719, + label = "CC(C)=O + [H] <=> C[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17633418485831626,B_g=0.07387636312625695,E_g=-0.3202457507339539,L_g=0.2033762471298743,A_g=-0.3374649983012865,K_g=0.9565955430168713,S_h=-0.22332242534643956,B_h=0.43734982901753744,E_h=-0.00056444532255624,L_h=0.23921485988282828,A_h=-0.6595873464712716,K_h=-0.294061352134332,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.382, MAE_h(kcal/mol): 0.24600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.382, MAE_h(kcal/mol): 0.24600000000000002)"""), +) + +entry( + index = 1720, + label = "CC(C)C=O + [H] <=> CC(C)C[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.011120305900231376,B_g=-0.07238094954441965,E_g=-0.2028777759359285,L_g=0.09836742575821017,A_g=0.33014187002552436,K_g=0.9528790004384814,S_h=0.16413630152411388,B_h=-0.07012316825419469,E_h=-0.06709568879684759,L_h=0.1360679750297263,A_h=0.36128165872966606,K_h=-0.24462473842888677,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.11699999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.11699999999999999)"""), +) + +entry( + index = 1721, + label = "CC(C)C=O + [H] <=> CC(C)[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2997058053598944,B_g=0.042523991118814906,E_g=-0.28997828661921743,L_g=0.2128765216497819,A_g=-0.09728984832423918,K_g=0.803968061705917,S_h=-0.27871870200303056,B_h=0.309294045384616,E_h=-0.06022704896262424,L_h=0.24529181017372595,A_h=-0.15557432572222182,K_h=-0.4679471637753264,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.318, MAE_h(kcal/mol): 0.204)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.318, MAE_h(kcal/mol): 0.204)"""), +) + +entry( + index = 1722, + label = "CC=C(C)O + [H] <=> CC[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3511656256760607,B_g=2.228312846112283,E_g=0.006018306621021727,L_g=-0.1838332441437063,A_g=-0.2098123898987623,K_g=2.364637387197717,S_h=-0.031110466869203664,B_h=3.596389029272653,E_h=0.3704887149001938,L_h=-0.1430099194512946,A_h=-0.8492263139326992,K_h=1.7024990410868404,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.805, MAE_h(kcal/mol): 0.652)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.805, MAE_h(kcal/mol): 0.652)"""), +) + +entry( + index = 1723, + label = "CC=C(C)O + [H] <=> C[CH]C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.004896746434643743,B_g=1.5256224022821714,E_g=-0.11456773956144771,L_g=-0.034343199171116674,A_g=0.009998745713853393,K_g=1.7093310286273913,S_h=-0.36163352074892186,B_h=2.7018384889845612,E_h=0.13768067595131556,L_h=-0.0007696981671221453,A_h=-0.4358764068119037,K_h=0.9589999334817861,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.188, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.603, MAE_h(kcal/mol): 0.47700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.188, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.603, MAE_h(kcal/mol): 0.47700000000000004)"""), +) + +entry( + index = 1724, + label = "CC=C(C)O + [O]O <=> C[CH]C(C)(O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6721737441184022,B_g=-3.388299297176497,E_g=0.26880792179399116,L_g=0.10279502283384613,A_g=2.1432795247921224,K_g=-0.4763038867326525,S_h=1.2209758677352265,B_h=-4.665675714414942,E_h=0.3949871079908815,L_h=0.07260086330645454,A_h=3.0350298298436362,K_h=-1.5580230298886466,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.58, MAE_g(kcal/mol): 0.41100000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.634)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.58, MAE_g(kcal/mol): 0.41100000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.634)"""), +) + +entry( + index = 1725, + label = "CC=C(C)O + [O]O <=> C[C](O)C(C)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6349203528296904,B_g=-2.4829656520899617,E_g=0.3045072558309897,L_g=0.010717130669834062,A_g=2.0553286808956317,K_g=-0.01919847142564665,S_h=0.9565735516406677,B_h=-3.17943986691322,E_h=0.3790726820782893,L_h=-0.0321220701745642,A_h=2.8841836500051645,K_h=-0.7202029097468241,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47700000000000004, MAE_g(kcal/mol): 0.337, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.596, MAE_h(kcal/mol): 0.45299999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47700000000000004, MAE_g(kcal/mol): 0.337, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.596, MAE_h(kcal/mol): 0.45299999999999996)"""), +) + +entry( + index = 1726, + label = "CC=C=O + [CH3] <=> CC=C(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.47342301644999535,B_g=-0.0833619767286956,E_g=-0.17485343219394794,L_g=-0.026726852545974684,A_g=0.49424884971470023,K_g=1.1540267881130688,S_h=0.7761049880560954,B_h=-0.25555445240202124,E_h=-0.05416475958919554,L_h=0.004068404597645625,A_h=0.3029678594967454,K_h=0.4062540230658028,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.152, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.133, MAE_h(kcal/mol): 0.102)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.152, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.133, MAE_h(kcal/mol): 0.102)"""), +) + +entry( + index = 1727, + label = "CC=CC + [H] <=> C[CH]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.22063947744961385,B_g=0.041827597539037725,E_g=-0.06371634732024464,L_g=0.019491689775026518,A_g=0.08959286665301772,K_g=1.3539503891789952,S_h=0.3639792675439608,B_h=0.09816950337237877,E_h=0.18476421240298735,L_h=0.0492606826958173,A_h=-0.06334249392478532,K_h=0.21190890109682836,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.261, MAE_h(kcal/mol): 0.16699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.261, MAE_h(kcal/mol): 0.16699999999999998)"""), +) + +entry( + index = 1728, + label = "CC=CC + [OH] <=> C[CH]C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6503802903007437,B_g=-2.577491917471295,E_g=0.9641679068896063,L_g=-0.19962305225781202,A_g=4.170649836074385,K_g=1.0800258071883253,S_h=1.266094841246053,B_h=-5.13271390130719,E_h=1.1403481521144978,L_h=-0.06974931485873535,A_h=6.9726150609134345,K_h=-0.27285433501543327,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.43, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.879, MAE_h(kcal/mol): 0.682)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.43, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.879, MAE_h(kcal/mol): 0.682)"""), +) + +entry( + index = 1729, + label = "CC=CC + [O]O <=> C[CH]C(C)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7048309377805848,B_g=-2.8035559343844367,E_g=0.18341540799583997,L_g=0.018003606651923704,A_g=1.4944826135780296,K_g=-0.03685021605831452,S_h=1.360709072132201,B_h=-3.9739736282278404,E_h=0.09530329400719058,L_h=-0.019953508675299804,A_h=1.6673275000787255,K_h=-0.8766935428108581,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.52, MAE_g(kcal/mol): 0.384, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.718, MAE_h(kcal/mol): 0.562)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.52, MAE_g(kcal/mol): 0.384, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.718, MAE_h(kcal/mol): 0.562)"""), +) + +entry( + index = 1730, + label = "CC=CC=O + [H] <=> C[CH]CC=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.24981470321291038,B_g=0.13004966840870455,E_g=-0.1369549605366004,L_g=0.02615507676468395,A_g=0.1555669952634873,K_g=1.303450858957048,S_h=0.3914758182570576,B_h=0.2732135274934236,E_h=0.07369310165789454,L_h=0.06545366604032034,A_h=-0.04979580618343555,K_h=0.1100228551460598,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28600000000000003, MAE_h(kcal/mol): 0.17600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28600000000000003, MAE_h(kcal/mol): 0.17600000000000002)"""), +) + +entry( + index = 1731, + label = "CC=CCO + [H] <=> C[CH]CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.051870326005298104,B_g=-0.848617885857736,E_g=-0.23227291546125994,L_g=0.1844416722186695,A_g=0.13347299263771448,K_g=0.6350889533805839,S_h=0.3140954958557113,B_h=-1.4326795159874888,E_h=-0.0037458644133277737,L_h=0.24675790192062527,A_h=-0.024762289605129592,K_h=-0.8457003632814062,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11699999999999999, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.308, MAE_h(kcal/mol): 0.23600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11699999999999999, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.308, MAE_h(kcal/mol): 0.23600000000000002)"""), +) + +entry( + index = 1732, + label = "CC=CCO + [O]O <=> CC([CH]CO)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06286601410704304,B_g=-3.8526472057131858,E_g=0.3165292081555642,L_g=0.32328789110877,A_g=1.0460491309539335,K_g=-0.844234271534507,S_h=0.3587159981725922,B_h=-6.723753317336009,E_h=0.2957326967257972,L_h=0.5206165097826846,A_h=1.6267020977721454,K_h=-2.6527170850046997,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.53, MAE_g(kcal/mol): 0.402, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.003, MAE_h(kcal/mol): 0.778)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.53, MAE_g(kcal/mol): 0.402, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.003, MAE_h(kcal/mol): 0.778)"""), +) + +entry( + index = 1733, + label = "CC=CCO + [O]O <=> C[CH]C(CO)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07652265872941025,B_g=-3.654702828505574,E_g=0.14401419229792065,L_g=0.29477240663157817,A_g=1.7940198183870308,K_g=-0.8867655931120564,S_h=0.7616713148078715,B_h=-6.478622777254442,E_h=-0.05830646877418613,L_h=0.49052497667757605,A_h=2.79170991306949,K_h=-2.660941859704805,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.528, MAE_g(kcal/mol): 0.379, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9329999999999999, MAE_h(kcal/mol): 0.7020000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.528, MAE_g(kcal/mol): 0.379, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9329999999999999, MAE_h(kcal/mol): 0.7020000000000001)"""), +) + +entry( + index = 1734, + label = "CC=CO + [CH3] <=> CC(C)[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.14611070349598668,B_g=-0.07589223927824353,E_g=-0.2463327353140245,L_g=0.1356134865881875,A_g=0.36205868735552266,K_g=0.3130399097979437,S_h=-0.11775648911095374,B_h=-0.06709568879684759,E_h=-0.03973841679970619,L_h=0.16722975511007146,A_h=0.5111235657215115,K_h=-0.8068709233647777,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13699999999999998, MAE_h(kcal/mol): 0.094)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13699999999999998, MAE_h(kcal/mol): 0.094)"""), +) + +entry( + index = 1735, + label = "CC=CO + [CH3] <=> C[CH]C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.565141716136017,B_g=0.9152370948368412,E_g=-0.16074962958877645,L_g=0.08891113399070953,A_g=0.6008043978793431,K_g=0.6636630815276516,S_h=-0.8573044794581145,B_h=1.4261260858788487,E_h=-0.20770854824196178,L_h=0.17087299310111626,A_h=0.7016055359374062,K_h=-0.20193214675917845,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.188, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.423, MAE_h(kcal/mol): 0.318)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.188, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.423, MAE_h(kcal/mol): 0.318)"""), +) + +entry( + index = 1736, + label = "CC=CO + [H] <=> CC[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3540098436650454,B_g=0.4475831494108948,E_g=-0.15613877104477805,L_g=0.007044570843851253,A_g=-0.029541748700021388,K_g=1.3964377280041373,S_h=0.31495315952764735,B_h=0.9247960130266248,E_h=0.2533919670753447,L_h=0.018384790506117528,A_h=-0.18812156250338682,K_h=0.3600208198273326,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.38799999999999996, MAE_h(kcal/mol): 0.248)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.38799999999999996, MAE_h(kcal/mol): 0.248)"""), +) + +entry( + index = 1737, + label = "CC=O + C[CH]O <=> CC([O])C(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05233214490557138,B_g=-3.2232980015217136,E_g=-0.008261426993777694,L_g=0.3528809530199329,A_g=1.9148331087902695,K_g=-1.0644852346711924,S_h=0.38103724501913444,B_h=-5.7321768252381196,E_h=0.12570270637914807,L_h=0.5430477135102443,A_h=3.5550305810926233,K_h=-2.828464833164256,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.42, MAE_g(kcal/mol): 0.28800000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7959999999999999, MAE_h(kcal/mol): 0.565)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.42, MAE_g(kcal/mol): 0.28800000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7959999999999999, MAE_h(kcal/mol): 0.565)"""), +) + +entry( + index = 1738, + label = "CC=O + [CH2]CO <=> CC([O])CCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09398381143498119,B_g=0.7573463441545185,E_g=-0.24596621237729965,L_g=0.03258388907483749,A_g=1.3790058971335046,K_g=0.5736303873505643,S_h=0.019110505920832695,B_h=1.0589947210790545,E_h=-0.20363281318558166,L_h=0.051555116279714736,A_h=2.14557395837602,K_h=-0.08171262351343385,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22399999999999998, MAE_g(kcal/mol): 0.14800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.284, MAE_h(kcal/mol): 0.218)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22399999999999998, MAE_g(kcal/mol): 0.14800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.284, MAE_h(kcal/mol): 0.218)"""), +) + +entry( + index = 1739, + label = "CC=O + [CH]=C <=> C=CC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05797659813113378,B_g=-0.12096723003666326,E_g=-0.17281556466575787,L_g=0.042963818642884705,A_g=1.397478653144436,K_g=0.613126899012032,S_h=0.34566778162518824,B_h=-0.36400125892016433,E_h=-0.21369753302804553,L_h=0.04416601387534215,A_h=2.2905191189332217,K_h=-0.10788969165432129,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.174, MAE_g(kcal/mol): 0.11800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.17800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.174, MAE_g(kcal/mol): 0.11800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.17800000000000002)"""), +) + +entry( + index = 1740, + label = "CC=O + [H] <=> CC[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.002880870282657172,B_g=-0.09961360374307461,E_g=-0.17348996686933155,L_g=0.09668142024927595,A_g=0.38316307805213845,K_g=1.0237791973185328,S_h=0.1861716604800107,B_h=-0.1464918873501805,E_h=-0.06346711172327174,L_h=0.1384283827422342,A_h=0.4790014955469472,K_h=-0.14160980183300573,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.115)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.115)"""), +) + +entry( + index = 1741, + label = "CC=O + [H] <=> C[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25806879974795355,B_g=0.08297346241576728,E_g=-0.2955567657161693,L_g=0.20781850512297922,A_g=-0.23535170812974857,K_g=0.7199463436911168,S_h=-0.2807712304486896,B_h=0.41284410546811523,E_h=-0.030472716959302454,L_h=0.2532600188181238,A_h=-0.32896899662800494,K_h=-0.5967653151166354,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.386, MAE_h(kcal/mol): 0.24100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.386, MAE_h(kcal/mol): 0.24100000000000002)"""), +) + +entry( + index = 1742, + label = "CCC(C)=O + [H] <=> CC[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15924688554820463,B_g=0.05803524180100976,E_g=-0.2899856170779519,L_g=0.1979003944552053,A_g=-0.40246417590006806,K_g=0.9369719049846237,S_h=-0.19015943003157684,B_h=0.40272807241450986,E_h=0.06867906788349885,L_h=0.22522101415867424,A_h=-0.8184897004589549,K_h=-0.31945406119062825,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.423, MAE_h(kcal/mol): 0.272)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.423, MAE_h(kcal/mol): 0.272)"""), +) + +entry( + index = 1743, + label = "CCC=C=O + [H] <=> CC[CH]C=O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16610086446495897,B_g=0.1970280698658002,E_g=-0.10815358816876317,L_g=0.041666327446878794,A_g=0.07911764112142204,K_g=1.3723425101438471,S_h=0.2729789528139197,B_h=0.3704740539827248,E_h=0.11906131076569414,L_h=0.08039314094122446,A_h=-0.049231360860879314,K_h=0.24170721585255714,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.266, MAE_h(kcal/mol): 0.16399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.266, MAE_h(kcal/mol): 0.16399999999999998)"""), +) + +entry( + index = 1744, + label = "CCC=CO + [H] <=> CCC[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06946342696808999,B_g=-0.2269876547136879,E_g=-0.019748255830733898,L_g=0.10813892725129418,A_g=0.09627091456014414,K_g=1.2511187140514766,S_h=0.14028298880206186,B_h=-0.6034067107300894,E_h=0.37593524573992476,L_h=0.18110631349447354,A_h=0.07940352901206742,K_h=0.007191180018541186,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.379, MAE_h(kcal/mol): 0.259)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.379, MAE_h(kcal/mol): 0.259)"""), +) + +entry( + index = 1745, + label = "CCC=CO + [O]O <=> CCC([CH]O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.046093924522514755,B_g=-3.0912837701721636,E_g=0.2113811080679446,L_g=0.23678847804170985,A_g=1.906381089869395,K_g=-0.7401417575046548,S_h=0.44939377271831543,B_h=-4.434443724093979,E_h=0.24669192779201482,L_h=0.24165590264141565,A_h=2.7629451929953253,K_h=-1.7045955522849063,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.52, MAE_g(kcal/mol): 0.38299999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.77, MAE_h(kcal/mol): 0.591)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.52, MAE_g(kcal/mol): 0.38299999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.77, MAE_h(kcal/mol): 0.591)"""), +) + +entry( + index = 1746, + label = "CCC=CO + [O]O <=> CC[CH]C(O)OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5651343856772826,B_g=-3.4490834610029437,E_g=0.2715055306082859,L_g=0.14667514881854293,A_g=2.0522645491446125,K_g=-0.4601695470580255,S_h=1.0916812365761748,B_h=-4.840690416701048,E_h=0.35430306201442524,L_h=0.14335445101181593,A_h=2.9112550341116608,K_h=-1.484637807497601,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.588, MAE_g(kcal/mol): 0.415, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8859999999999999, MAE_h(kcal/mol): 0.664)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.588, MAE_g(kcal/mol): 0.415, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8859999999999999, MAE_h(kcal/mol): 0.664)"""), +) + +entry( + index = 1747, + label = "CCC=O + [CH2]O <=> CCC([O])CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.13486577979726885,B_g=-2.9455982332827775,E_g=-0.21162301320618299,L_g=0.3342322659993735,A_g=1.3880370222944045,K_g=-1.039517692221497,S_h=0.8231958549665016,B_h=-4.854948158939644,E_h=-0.08278287048867035,L_h=0.38130114153357636,A_h=2.462345071669822,K_h=-2.446372002087354,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41, MAE_g(kcal/mol): 0.304, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.769, MAE_h(kcal/mol): 0.608)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41, MAE_g(kcal/mol): 0.304, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.769, MAE_h(kcal/mol): 0.608)"""), +) + +entry( + index = 1748, + label = "CCC=O + [H] <=> CCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03654233679146566,B_g=-0.06947808788555898,E_g=-0.17955958670149477,L_g=0.09145480317157985,A_g=0.4029333252590758,K_g=1.1086585790052692,S_h=0.2156767568863596,B_h=-0.08108953452100164,E_h=-0.05526432839937003,L_h=0.13464586603523393,A_h=0.4428696644446134,K_h=-0.014895492148497134,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.11699999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.11699999999999999)"""), +) + +entry( + index = 1749, + label = "CCC=O + [H] <=> CC[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2624011008600411,B_g=0.15813265582056113,E_g=-0.306992281341984,L_g=0.20317832474404285,A_g=-0.16559506281227868,K_g=0.6929775860069036,S_h=-0.29505829452222354,B_h=0.5117979679250851,E_h=-0.06428812310153538,L_h=0.2586772278229168,A_h=-0.23810796061391928,K_h=-0.6338574363131884,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37, MAE_h(kcal/mol): 0.233)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37, MAE_h(kcal/mol): 0.233)"""), +) + +entry( + index = 1750, + label = "CCCC=O + [H] <=> CCC[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21833771340698188,B_g=0.06419282713798692,E_g=-0.2795543742987632,L_g=0.18760109993323754,A_g=-0.09228314500857798,K_g=0.7722198449268121,S_h=-0.19518079426470705,B_h=0.32928420635358824,E_h=-0.03975307771717518,L_h=0.22575613764629246,A_h=-0.16570501969329615,K_h=-0.5144149416933005,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33, MAE_h(kcal/mol): 0.20800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33, MAE_h(kcal/mol): 0.20800000000000002)"""), +) + +entry( + index = 1751, + label = "CCCC=O + [OH] <=> CCC[CH]OO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05991916969577538,B_g=-1.631298295398675,E_g=-0.30724884739769137,L_g=0.2699368124391036,A_g=0.4225862851262613,K_g=-0.5487654713231517,S_h=0.44252513288409207,B_h=-2.25879289353032,E_h=-0.19717467904049013,L_h=0.20171223299714353,A_h=0.654426703522186,K_h=-1.7770424759579369,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.258, MAE_g(kcal/mol): 0.21600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.385)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.258, MAE_g(kcal/mol): 0.21600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.385)"""), +) + +entry( + index = 1752, + label = "COC=O + [H] <=> COC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.026800157133319652,B_g=-0.026638887041160724,E_g=-0.16662132703510824,L_g=0.08914570867021342,A_g=0.27789769062476694,K_g=1.0917838629984578,S_h=0.2109706023788128,B_h=-0.02704206227155804,E_h=-0.03171889494416688,L_h=0.12032214966802757,A_h=0.24614214338692758,K_h=-0.020327362070759133,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.114)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.114)"""), +) + +entry( + index = 1753, + label = "C[CH2] + C=C <=> [CH2]CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04010493973643102,B_g=-0.18655284433420452,E_g=-0.21067005357069846,L_g=0.10565390174029982,A_g=0.44469494866950304,K_g=0.38697491659407673,S_h=0.06956605339037294,B_h=-0.19726997500403862,E_h=-0.08691724921492645,L_h=0.16920897896838552,A_h=0.4917491632862369,K_h=-0.7168162378114867,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.152, MAE_h(kcal/mol): 0.098)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.152, MAE_h(kcal/mol): 0.098)"""), +) + +entry( + index = 1754, + label = "C[CH2] + C=O <=> CCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4009541014007617,B_g=-0.28327824733588747,E_g=0.06617205099630101,L_g=-0.08498200810901933,A_g=1.6645199343834136,K_g=1.2908571308511827,S_h=0.7579474417707472,B_h=-0.7729968735526688,E_h=-0.048754881043137036,L_h=-0.05000838948673596,A_h=2.7110528756138237,K_h=0.591296792900701,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.245, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.379, MAE_h(kcal/mol): 0.28)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.245, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.379, MAE_h(kcal/mol): 0.28)"""), +) + +entry( + index = 1755, + label = "C[CH2] + CC=O <=> CCC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.277824386037422,B_g=-0.2423596266799273,E_g=-0.018560721515745445,L_g=-0.0486156023271816,A_g=1.8817434180627517,K_g=0.7974073011385426,S_h=0.5015353256967899,B_h=-0.5266861296148477,E_h=0.005204625701492602,L_h=-0.010335946815640236,A_h=3.1999651513698106,K_h=0.007220501853479173,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.221, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.196)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.221, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.196)"""), +) + +entry( + index = 1756, + label = "C[CH]O + C=C <=> [CH2]CC(C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.15181380039142506,B_g=0.1491308524945993,E_g=-0.1152348113062869,L_g=0.0027342611079672397,A_g=0.4790674696755578,K_g=0.5224491244663088,S_h=0.3807293657522856,B_h=0.030047550352701652,E_h=-0.025121482083119925,L_h=0.045060329840950736,A_h=0.5686896581635135,K_h=-0.5370880505590985,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.107, MAE_h(kcal/mol): 0.08199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.107, MAE_h(kcal/mol): 0.08199999999999999)"""), +) + +entry( + index = 1757, + label = "C[O] + C=O <=> COC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.349384324203578,B_g=-0.29804912168589814,E_g=-0.35727922826063085,L_g=0.22502309177284277,A_g=0.44849212629397234,K_g=-0.0622869078670178,S_h=-0.21218745852873921,B_h=-0.3306623325956737,E_h=-0.31494582906891283,L_h=0.2289595481132675,A_h=0.8302111039754149,K_h=-1.0755908796539548,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.083, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.142, MAE_h(kcal/mol): 0.113)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.083, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.142, MAE_h(kcal/mol): 0.113)"""), +) + +entry( + index = 1758, + label = "O=CO + C[CH]C <=> CC(C)C([O])O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6185734298517629,B_g=-1.6101719133258554,E_g=0.10860807661030195,L_g=-0.0516577427019977,A_g=1.696539378135695,K_g=0.3657605690164435,S_h=1.1377165174288137,B_h=-2.6036616551534486,E_h=0.0429564881841502,L_h=-0.03484900082379694,A_h=2.3121439721999866,K_h=-0.5381216452406624,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38299999999999995, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.489, MAE_h(kcal/mol): 0.37200000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38299999999999995, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.489, MAE_h(kcal/mol): 0.37200000000000005)"""), +) + +entry( + index = 1759, + label = "O=CO + [CH2]CC <=> CCCC([O])O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3496188988830819,B_g=-1.2060730451279948,E_g=0.05903218418890129,L_g=0.0013414739484128818,A_g=1.4815956671227848,K_g=0.43496742992882603,S_h=0.7038486563101622,B_h=-1.9539997498086854,E_h=0.01963829894971645,L_h=0.034152607244019764,A_h=2.0759126090220983,K_h=-0.3945912632192186,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.302, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.306)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.302, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.306)"""), +) + +entry( + index = 1760, + label = "O=CO + [H] <=> [O]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07510054973491789,B_g=-0.2947797370903127,E_g=-0.14557558000836843,L_g=0.10492818632558466,A_g=0.4032705263608627,K_g=1.0989530516407957,S_h=0.26798691041572753,B_h=-0.3457190948363297,E_h=-0.012249196545343856,L_h=0.14281932752419768,A_h=0.36013077670835003,K_h=0.023105605931133352,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.126)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.126)"""), +) + +entry( + index = 1761, + label = "[CH2]CC + C=O <=> CCCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3479402238328822,B_g=-0.211579030453776,E_g=0.04017824432377599,L_g=-0.06211097685738988,A_g=1.5340524298268425,K_g=1.1242064819811366,S_h=0.6378745276996927,B_h=-0.600239952556787,E_h=-0.0009822814704225475,L_h=-0.03643971036918271,A_h=2.5881577349299882,K_h=0.46002293788333554,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.331, MAE_h(kcal/mol): 0.24600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.331, MAE_h(kcal/mol): 0.24600000000000002)"""), +) + +entry( + index = 1762, + label = "[CH2]O + C=CC <=> [CH2]C(C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.24488130448459414,B_g=-2.51494844354857,E_g=-0.19616307573512962,L_g=0.2454824021008229,A_g=0.6244011445456877,K_g=-0.654089502420399,S_h=0.9407470912328895,B_h=-3.9306872694006376,E_h=-0.00594500203367676,L_h=0.21207017118898727,A_h=0.9581056175161775,K_h=-2.0351039452471555,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.5579999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.5579999999999999)"""), +) + +entry( + index = 1763, + label = "[CH2]O + O=C=O <=> O=[C]OCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.0597204364937698,B_g=-1.4689432953470438,E_g=-0.2879550800084963,L_g=0.04005362652528954,A_g=0.16712712868778848,K_g=0.38152838575434567,S_h=1.6862180922375234,B_h=-2.0214106483311163,E_h=0.03706279936161492,L_h=-0.05659847188904842,A_h=0.10735456816670302,K_h=-0.513168763708436,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.521, MAE_h(kcal/mol): 0.371)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.521, MAE_h(kcal/mol): 0.371)"""), +) + +entry( + index = 1764, + label = "[CH3] + C=C(C)O <=> CC[C](C)O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03723873037124284,B_g=-0.0349296358698764,E_g=-0.2988114893942858,L_g=0.11235394102362974,A_g=0.22167307213117785,K_g=0.4322991429494693,S_h=0.16327863785217778,B_h=0.06536570053550637,E_h=-0.0822477470010521,L_h=0.1128230903826375,A_h=0.3023960837154547,K_h=-0.5772956167178125,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.111)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.111)"""), +) + +entry( + index = 1765, + label = "[CH3] + C=CCO <=> [CH2]C(C)CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0748293227617415,B_g=-0.2559063144212771,E_g=-0.35057918897730095,L_g=0.1298004328117317,A_g=0.4288098445918489,K_g=0.3832657044744214,S_h=0.2786380669569511,B_h=-0.28682618936338383,E_h=-0.19424982600542598,L_h=0.13527628548640067,A_h=0.44709933913441796,K_h=-0.6166381887458559,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11599999999999999, MAE_h(kcal/mol): 0.098)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11599999999999999, MAE_h(kcal/mol): 0.098)"""), +) + +entry( + index = 1766, + label = "[CH3] + C=CO <=> CC[CH]O", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.14478389046504278,B_g=-0.2130891049530823,E_g=-0.3137802861301279,L_g=0.10665817458692585,A_g=0.27560325704086946,K_g=0.5496744482062292,S_h=0.3768662139992059,B_h=-0.21646844642968527,E_h=-0.1553470815014524,L_h=0.09039921711381234,A_h=0.30881756556687373,K_h=-0.3897604909131854,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.107)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.107)"""), +) + +entry( + index = 1767, + label = "[CH3] + C=C <=> [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08019521855539305,B_g=-0.16657734428270124,E_g=-0.19078251902400908,L_g=0.11749992305524637,A_g=0.34330737391268035,K_g=0.6053639432122001,S_h=0.05128388930653838,B_h=-0.20056868143456205,E_h=-0.07221967945226072,L_h=0.1707703666788333,A_h=0.3789627251972718,K_h=-0.46903940212676637,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.154, MAE_h(kcal/mol): 0.099)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.154, MAE_h(kcal/mol): 0.099)"""), +) + +entry( + index = 1768, + label = "[CH3] + C=O <=> CC[O]", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3238596668900608,B_g=-0.2287396343512326,E_g=0.004398275240697973,L_g=-0.03737800908719827,A_g=1.2912383147053765,K_g=1.3876265166052724,S_h=0.6929555946307002,B_h=-0.6644547710709773,E_h=-0.08759898187723462,L_h=-0.013466052695270294,A_h=1.9426082169352772,K_h=0.6823924035942905,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.201, MAE_g(kcal/mol): 0.138, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.306, MAE_h(kcal/mol): 0.22899999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.201, MAE_g(kcal/mol): 0.138, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.306, MAE_h(kcal/mol): 0.22899999999999998)"""), +) + +entry( + index = 1769, + label = "[CH3] + CC=O <=> CC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.24471270393370076,B_g=-0.23318189234433753,E_g=-0.07351717064826663,L_g=-0.012219874710405866,A_g=1.501556506256819,K_g=0.9811525797774349,S_h=0.5237905984147216,B_h=-0.5364136483555249,E_h=-0.08884515986209907,L_h=0.02166883601917202,A_h=2.408077685658344,K_h=0.17128349879024807,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.193, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23399999999999999, MAE_h(kcal/mol): 0.168)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.193, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23399999999999999, MAE_h(kcal/mol): 0.168)"""), +) + +entry( + index = 1770, + label = "[CH3] + CCC=O <=> CCC(C)[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.26577311187790953,B_g=-0.1315377515318074,E_g=-0.12730074638326833,L_g=0.00046914935900778387,A_g=1.2497259268919223,K_g=0.8946458362516403,S_h=0.5058822877263464,B_h=-0.3247539828556693,E_h=-0.10332281586272989,L_h=0.04672434397368146,A_h=1.9031703489436855,K_h=0.09081705326167866,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.168, MAE_h(kcal/mol): 0.11900000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.168, MAE_h(kcal/mol): 0.11900000000000001)"""), +) + +entry( + index = 1771, + label = "[CH]=C + C#C <=> [CH]=CC=C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16385041363346847,B_g=-0.25399306469157346,E_g=-0.1631980028060983,L_g=0.14456397670300788,A_g=0.35246311687206655,K_g=0.629305221439066,S_h=0.033075029810048756,B_h=-0.4913386575971051,E_h=-0.0673009416414135,L_h=0.17767565880672914,A_h=0.6020798976991455,K_h=-0.2708164674872432,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11800000000000001, MAE_h(kcal/mol): 0.091)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11800000000000001, MAE_h(kcal/mol): 0.091)"""), +) + +entry( + index = 1772, + label = "[CH]=C + C=O <=> C=CC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11688416452154865,B_g=-0.09696730813992133,E_g=-0.07180917376312891,L_g=0.01629560976678599,A_g=1.2589842962735913,K_g=1.0930813541944637,S_h=0.4759593551721311,B_h=-0.4435587275656561,E_h=-0.19071654489539858,L_h=0.01189733452608802,A_h=1.9558543558685129,K_h=0.4759740160896002,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17800000000000002, MAE_g(kcal/mol): 0.12300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.32299999999999995, MAE_h(kcal/mol): 0.22)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17800000000000002, MAE_g(kcal/mol): 0.12300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.32299999999999995, MAE_h(kcal/mol): 0.22)"""), +) + +entry( + index = 1773, + label = "[H] + C=C(C)C <=> C[C](C)C", + degeneracy = 1.0, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21152771724263453,B_g=0.05547691170267043,E_g=-0.05926675886840519,L_g=0.027335280620937902,A_g=0.003980439092831666,K_g=1.3209340030388224,S_h=0.32817730708467924,B_h=0.16824135841543197,E_h=0.21388812495514248,L_h=0.045998628558966304,A_h=-0.06377499099012061,K_h=0.17675935146491706,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.17800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.17800000000000002)"""), +) + +entry( + index = 1774, + label = "[H] + C=C(O)CC <=> [CH2]C(O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2396326960306946,B_g=0.509950692323992,E_g=-0.17543253843397313,L_g=0.02953441824128689,A_g=-0.08619153380021127,K_g=1.347631533749859,S_h=0.3593757394586969,B_h=0.8104115349335396,E_h=0.1228071751790219,L_h=0.023538102996468652,A_h=-0.2653772671062467,K_h=0.32372038817410537,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.315, MAE_h(kcal/mol): 0.205)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.315, MAE_h(kcal/mol): 0.205)"""), +) + +entry( + index = 1775, + label = "[H] + C=CCCO <=> [CH2]CCCO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.18557789332251648,B_g=0.042289416439311014,E_g=-0.16547044501379227,L_g=0.06713234109052006,A_g=0.1985674662000445,K_g=1.2752799060403774,S_h=0.35815155285003597,B_h=0.23974998337044653,E_h=0.06623802512491148,L_h=0.1076404560573484,A_h=-0.027166680070044483,K_h=0.12167828453390943,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.299, MAE_h(kcal/mol): 0.193)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.299, MAE_h(kcal/mol): 0.193)"""), +) + +entry( + index = 1776, + label = "[H] + C=CCO <=> C[CH]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1712541769553101,B_g=-0.7668172968394882,E_g=-0.2560602540547015,L_g=0.17180396136039733,A_g=0.00040317523039731427,K_g=0.8001269013290407,S_h=0.49421952787976225,B_h=-1.2363551701602005,E_h=0.029585731452428366,L_h=0.22058083377973786,A_h=-0.19669819922274787,K_h=-0.6006431277871841,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11199999999999999, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.36200000000000004, MAE_h(kcal/mol): 0.27699999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11199999999999999, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.36200000000000004, MAE_h(kcal/mol): 0.27699999999999997)"""), +) + +entry( + index = 1777, + label = "[H] + C=CC <=> C[CH]C", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12300509756485332,B_g=0.07386903266752246,E_g=-0.08762830371217263,L_g=0.0555502162900154,A_g=0.012410466637502782,K_g=1.3242766922217528,S_h=0.23555696097431447,B_h=0.20243061795312423,E_h=0.14776738716998292,L_h=0.08683661416884698,A_h=-0.037172756242632374,K_h=0.17221446704952917,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.278, MAE_h(kcal/mol): 0.172)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.278, MAE_h(kcal/mol): 0.172)"""), +) + +entry( + index = 1778, + label = "[H] + C=CC <=> [CH2]CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06505782126865751,B_g=0.0583797733615311,E_g=-0.11797640287298863,L_g=0.07369310165789454,A_g=0.04821242709678429,K_g=1.245356973486162,S_h=0.1764588026568027,B_h=0.18671411442636346,E_h=0.10712732394593365,L_h=0.10247981310826278,A_h=0.015775147196636728,K_h=0.08102356039239116,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.253, MAE_h(kcal/mol): 0.155)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.253, MAE_h(kcal/mol): 0.155)"""), +) + +entry( + index = 1779, + label = "[H] + CC=CCO <=> CC[CH]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.183356764325964,B_g=-1.225029611415403,E_g=-0.2420224255781405,L_g=0.2028777759359285,A_g=0.13004966840870455,K_g=0.630617373552541,S_h=0.6330144335587213,B_h=-2.4246225310221026,E_h=-0.029380478607862463,L_h=0.304998396566201,A_h=0.000659741286104696,K_h=-0.9579809997176911,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17300000000000001, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.413, MAE_h(kcal/mol): 0.342)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17300000000000001, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.413, MAE_h(kcal/mol): 0.342)"""), +) + +entry( + index = 1780, + label = "[H] + CC=CO <=> C[CH]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6815347399223544,B_g=1.786315506257075,E_g=-0.08890380353197504,L_g=0.07948416405814687,A_g=0.06614272916136302,K_g=1.4708345537005438,S_h=-1.236201230526776,B_h=2.7927508382097885,E_h=0.08255562626790096,L_h=0.17547652118638016,A_h=-0.04514829534576469,K_h=0.5701190976167403,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.275, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.526)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.275, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.526)"""), +) + +entry( + index = 1781, + label = "[H] + CCC=CO <=> CC[CH]CO", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4570247802609264,B_g=0.09974555200029553,E_g=-0.09379321950788429,L_g=-0.006641395613453938,A_g=0.23965468740689808,K_g=1.5147000187677713,S_h=0.5865393251820127,B_h=0.2159259924833325,E_h=0.2272515512281298,L_h=0.020620580420139,A_h=0.11615111864809899,K_h=0.4811639808736237,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.272, MAE_h(kcal/mol): 0.18100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.272, MAE_h(kcal/mol): 0.18100000000000002)"""), +) + +entry( + index = 1782, + label = "[H] + CCCC=O <=> CCCC[O]", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.030201489986126085,B_g=-0.10092575585654949,E_g=-0.16786017456123814,L_g=0.08759898187723462,A_g=0.4216553168669802,K_g=1.061069240900917,S_h=0.19975500051503298,B_h=-0.13972587393824012,E_h=-0.05537428528038748,L_h=0.1376000409052361,A_h=0.5026715468006369,K_h=-0.11170886065499402,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.11900000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.11900000000000001)"""), +) + +entry( + index = 1783, + label = "[OH] + C=CCC <=> [CH2]C(O)CC", + degeneracy = 1.0, + duplicate = True, + kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20278981043111455,B_g=-2.09583679586246,E_g=0.6351549275091943,L_g=-0.01061450424755111,A_g=3.4751652331802823,K_g=0.7980157292135057,S_h=0.47862031169275343,B_h=-3.977177038694815,E_h=0.7974806057258876,L_h=0.12395805720033788,A_h=6.028833159764464,K_h=-0.4184812282349432,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.483, MAE_g(kcal/mol): 0.342, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.784, MAE_h(kcal/mol): 0.6409999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.483, MAE_g(kcal/mol): 0.342, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.784, MAE_h(kcal/mol): 0.6409999999999999)"""), +) + From 3994f1176cde87b888300d7b6cd45f415a8377e6 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Wed, 10 May 2023 12:43:42 -0700 Subject: [PATCH 57/81] add LithiumAnalogKinetics library --- .../LithiumAnalogyKinetics/dictionary.txt | 1077 +++++++++++++++++ .../LithiumAnalogyKinetics/reactions.py | 30 + 2 files changed, 1107 insertions(+) create mode 100644 input/kinetics/libraries/LithiumAnalogyKinetics/dictionary.txt create mode 100644 input/kinetics/libraries/LithiumAnalogyKinetics/reactions.py diff --git a/input/kinetics/libraries/LithiumAnalogyKinetics/dictionary.txt b/input/kinetics/libraries/LithiumAnalogyKinetics/dictionary.txt new file mode 100644 index 0000000000..45dac39797 --- /dev/null +++ b/input/kinetics/libraries/LithiumAnalogyKinetics/dictionary.txt @@ -0,0 +1,1077 @@ +[Li]O[C]1OCCO1 +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 C u1 p0 c0 {1,S} {2,S} {3,S} +7 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +[Li]OC[=O]OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u1 p0 c0 {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +[Li]OCCO[C]=O +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 C u1 p0 c0 {1,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +[Li]O[C](OC)OC +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 C u1 p0 c0 {1,S} {2,S} {3,S} +7 Li u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +[Li]OC(=O)OC +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +[CH3] +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +O=CCCO[Li] +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {11,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +[Li]OC=C +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C=O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +[Li]N[CH2] +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +[Li] +multiplicity 2 +1 Li u1 p0 c0 + +N=C +1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +[Li]O[CH]O +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {4,S} +3 C u1 p0 c0 {1,S} {2,S} {5,S} +4 Li u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} + +O=[CH] +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +[Li]O +1 O u0 p2 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +[Li]OC1OCCC1 +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {12,S} +6 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +O=CCCCO[Li] +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {4,S} {14,S} +7 Li u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +[Li]OC(=O)OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u1 p0 c0 {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C=C +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +[Li]OC(=O)O[Li] +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 Li u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} + +[Li]O[CH2] +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +[Li]OC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +COCC +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +[Li]NC +1 N u0 p1 c0 {2,S} {3,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} + +CNC +1 N u0 p1 c0 {2,S} {3,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +[Li]N(C)C +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +[H] +multiplicity 2 +1 H u1 p0 c0 + +CNCC +1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} + +[Li]NCC +1 N u0 p1 c0 {2,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +[Li]N(C)CC +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 Li u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +[Li]N +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 Li u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +N +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CO +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CN +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +CCO +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +[Li]OCC +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +CCN +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} + +COC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +[Li][H] +1 Li u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +[Li]F +1 F u0 p3 c0 {2,S} +2 Li u0 p0 c0 {1,S} + +CF +1 F u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +[Li]Cl +1 Cl u0 p3 c0 {2,S} +2 Li u0 p0 c0 {1,S} + +CCl +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +[Li]OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u1 p0 c0 {2,S} {7,S} {8,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +O=C=O +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +[Li]OCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +[Li]OCF +1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,S} {4,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 Li u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +[Li]OCCl +1 Cl u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,S} {4,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 Li u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +[Li]OC(=O)OCC +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +[Li]O[Li] +1 O u0 p2 c0 {2,S} {3,S} +2 Li u0 p0 c0 {1,S} +3 Li u0 p0 c0 {1,S} + +O=C +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +[Li]OCO[Li] +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 Li u0 p0 c0 {1,S} +5 Li u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +[Li][O] +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 Li u0 p0 c0 {1,S} + +[Li]OC(=O)[O] +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u1 p2 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 Li u0 p0 c0 {1,S} + +O1CC1 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +[Li]NCCC[CH2] +multiplicity 2 +1 N u0 p1 c0 {3,S} {6,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 C u1 p0 c0 {4,S} {14,S} {15,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +N1CCCC1 +1 N u0 p1 c0 {4,S} {5,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +O=C1OCCO1 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +[Li]OCCCCC[CH2] +multiplicity 2 +1 O u0 p2 c0 {6,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +7 C u1 p0 c0 {5,S} {19,S} {20,S} +8 Li u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +O1CCCCCC1 +1 O u0 p2 c0 {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +[Li]OCCC[CH2] +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 C u1 p0 c0 {3,S} {13,S} {14,S} +6 Li u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +O1CCCC1 +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +[Li]CC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +[Li]O[CH]OC +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u1 p0 c0 {1,S} {2,S} {9,S} +5 Li u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +[Li]OC1OCCCC1 +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {6,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {4,S} {15,S} +7 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +8 Li u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +O=CCCCCO[Li] +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {7,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +7 C u0 p0 c0 {2,D} {5,S} {17,S} +8 Li u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} + +[Lip] +1 Li u0 p0 c+1 + +[Li]OC1OCC1 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +[Li]OC[=O]OCCO[C]1OCCO1 +multiplicity 2 +1 O u0 p2 c0 {8,S} {11,S} +2 O u0 p2 c0 {9,S} {11,S} +3 O u0 p2 c0 {10,S} {11,S} +4 O u0 p2 c0 {7,S} {12,S} +5 O u0 p2 c0 {12,S} {13,S} +6 O u0 p2 c0 {12,D} +7 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S} +8 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +9 C u0 p0 c0 {2,S} {10,S} {18,S} {19,S} +10 C u0 p0 c0 {3,S} {9,S} {20,S} {21,S} +11 C u1 p0 c0 {1,S} {2,S} {3,S} +12 C u0 p0 c0 {4,S} {5,S} {6,D} +13 Li u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +[Li]OC[=O]OCC[Li] +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {7,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {5,S} +8 Li u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +[Li]OC[=O]OCCC1[O[Li]]OCCO1 +1 O u0 p2 c0 {7,S} {10,S} +2 O u0 p2 c0 {7,S} {11,S} +3 O u0 p2 c0 {9,S} {12,S} +4 O u0 p2 c0 {7,S} {13,S} +5 O u0 p2 c0 {12,S} {14,S} +6 O u0 p2 c0 {12,D} +7 C u0 p0 c0 {1,S} {2,S} {4,S} {8,S} +8 C u0 p0 c0 {7,S} {9,S} {15,S} {16,S} +9 C u0 p0 c0 {3,S} {8,S} {17,S} {18,S} +10 C u0 p0 c0 {1,S} {11,S} {19,S} {20,S} +11 C u0 p0 c0 {2,S} {10,S} {21,S} {22,S} +12 C u0 p0 c0 {3,S} {5,S} {6,D} +13 Li u0 p0 c0 {4,S} +14 Li u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {11,S} + +COCCOC +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +[Li]OCCOC +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +6 Li u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +O=C1OCC[F]O1 +1 F u0 p3 c0 {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {6,S} {7,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +7 C u0 p0 c0 {2,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} + +O=C1OC[CH]O1 +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u1 p0 c0 {2,S} {4,S} {9,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +[Li]C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +[Li]O[O] +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 Li u0 p0 c0 {1,S} + +CCC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +[Li]OO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 Li u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C[CH]C +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +CC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CC[C]C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C[C][C]C +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +[Li]OC[=O]O[Li] +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 Li u0 p0 c0 {1,S} +6 Li u0 p0 c0 {2,S} + +[Li]OC(=O)OCC[Li] +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {7,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 Li u0 p0 c0 {5,S} +8 Li u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +O=CCOC[Li] +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {11,S} +6 Li u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +N=CCNC[Li] +1 N u0 p1 c0 {3,S} {4,S} {11,S} +2 N u0 p1 c0 {5,D} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {12,S} +6 Li u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +[Li]NC=C +1 N u0 p1 c0 {2,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 Li u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +O1CCO[C]1OC2(O[Li])OCCO2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 O u0 p2 c0 {3,S} {5,S} +5 C u1 p0 c0 {1,S} {4,S} {6,S} +6 O u0 p2 c0 {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {12,S} +8 O u0 p2 c0 {7,S} {17,S} +9 O u0 p2 c0 {7,S} {10,S} +10 C u0 p0 c0 {9,S} {11,S} {18,S} {19,S} +11 C u0 p0 c0 {10,S} {12,S} {20,S} {21,S} +12 O u0 p2 c0 {7,S} {11,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 Li u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {11,S} + +O1CCOC1(O[Li])OC(=O)OC[CH2] +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 O u0 p2 c0 {3,S} {5,S} +5 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +6 O u0 p2 c0 {5,S} {17,S} +7 O u0 p2 c0 {5,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {10,S} +9 O u0 p2 c0 {8,D} +10 O u0 p2 c0 {8,S} {11,S} +11 C u0 p0 c0 {10,S} {12,S} {18,S} {19,S} +12 C u1 p0 c0 {11,S} {20,S} {21,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 Li u0 p0 c0 {6,S} +18 H u0 p0 c0 {11,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {12,S} +21 H u0 p0 c0 {12,S} + +[Li]OC(=O)OCCOC(=O)O[Li] +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {2,S} {5,S} +5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +7 O u0 p2 c0 {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {10,S} +9 O u0 p2 c0 {8,D} +10 O u0 p2 c0 {8,S} {16,S} +11 Li u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 Li u0 p0 c0 {10,S} diff --git a/input/kinetics/libraries/LithiumAnalogyKinetics/reactions.py b/input/kinetics/libraries/LithiumAnalogyKinetics/reactions.py new file mode 100644 index 0000000000..9dad50e150 --- /dev/null +++ b/input/kinetics/libraries/LithiumAnalogyKinetics/reactions.py @@ -0,0 +1,30 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "LithiumAnalogyKinetics" +shortDesc = "" +longDesc = """ + +""" +autoGenerated=False +entry( + index = 0, + label = "O1CCO[C]1OC2(O[Li])OCCO2 <=> O1CCOC1(O[Li])OC(=O)OC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.99833e+12,'s^-1'), n=0.39066, Ea=(59.4863,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.140536907525525,B=1.0466026029403899,E=-0.4141994326786929,L=4.770587031445122,A=0.9093778018261982,comment='')), + longDesc = +""" +analogy to [Li]O[C]1OCCO1 <=> [Li]OC[=O]OC[CH2] +""", +) + +entry( + index = 1, + label = "[Li]OC(=O)OC[CH2] + [Li]OC(=O)OC[CH2] <=> C=C + [Li]OC(=O)OCCOC(=O)O[Li]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.60363e+10,'m^3/(mol*s)'), n=-1.06749, Ea=(2.37772,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.80611, dn = +|- 0.142081, dEa = +|- 0.590342 kJ/mol"""), + longDesc = +""" +analogy to [Li]OC(=O)OC[CH2] + C[CH2] <=> C=C + [Li]OC(=O)OCC +""", +) From 7c4acc789dfdc9ffd351069e6e6ee21098b0d9bb Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Wed, 10 May 2023 12:44:51 -0700 Subject: [PATCH 58/81] add electrocatLithermo library --- input/thermo/libraries/electrocatLiThermo.py | 188 +++++++++++++++++++ 1 file changed, 188 insertions(+) create mode 100644 input/thermo/libraries/electrocatLiThermo.py diff --git a/input/thermo/libraries/electrocatLiThermo.py b/input/thermo/libraries/electrocatLiThermo.py new file mode 100644 index 0000000000..53bd8932ad --- /dev/null +++ b/input/thermo/libraries/electrocatLiThermo.py @@ -0,0 +1,188 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "electrocatLiThermo" +shortDesc = u"Ions and Li absorbates" +longDesc = u""" +Some surface species adsorbed on Pt(111), +Mostly calculated by Katrin Blondal at Brown University around 2018, +based on DFT calculations by Jelena Jelic at KIT. +Note: "-h" means "horizontal". +""" + + +entry( + index = 1, + label = "vacant", + molecule = +""" +1 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(1000.0,'K'), Tmax=(3000.0, 'K')), + ], + Tmin = (298.0, 'K'), + Tmax = (3000.0, 'K'), + ), + metal = "Li", + facet = "111", +) + +entry( + index = 2, + label = "electron", + molecule = +""" +1 e u0 p0 c-1 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(1000.0,'K'), Tmax=(3000.0, 'K')), + ], + Tmin = (298.0, 'K'), + Tmax = (3000.0, 'K'), + ), +) + +entry( + index = 3, + label = "proton", + molecule = +""" +1 H u0 p0 c+1 +""", + thermo = ThermoData( + Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([3.4475,3.4875,3.497,3.5045,3.5405,3.6095,3.86],'cal/(mol*K)'), + H298=(0,'kcal/mol'), S298=(15.6165,'cal/(mol*K)','+|-',0.0007), + comment = '1/2 free energy of H2(g)') +) + +entry( + index = 4, + label = "H3O", + molecule = +""" +1 H u0 p0 c0 {3,S} +2 H u0 p0 c0 {3,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c+1 +""", + thermo = ThermoData(Tdata=([300,400,500,600,800,1000,1500],'K'), + Cpdata=([11.4855,11.6675,11.876,12.1285,12.7355,13.3755,14.879],'cal/(mol*K)'), + H298=(-57.797,'kcal/mol'), S298=(60.7005,'cal/(mol*K)','+|-',0.0007), + comment="""1/2 free energy of H2(g) + H2O(g)""") +) + +entry( + index = 5, + label = "H2O", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.038,8.18,8.379,8.624,9.195,9.766,11.019],'cal/(mol*K)'), + H298 = (-57.797,'kcal/mol'), + S298 = (45.084,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +H298: ATcT version 1.110 +level of theory energy: CCSD(T)F12A/cc-pVQZ-F12//CCSD(T)/cc-pVQZ +level of theory frequency: B3LYP/6-311++g(d,p)//B3LYP/6-311++g(d,p) +""", +) + +# entry( +# index = 6, +# label = "Li_ion", +# molecule = +# """ +# 1 Li u0 p0 c+1 +# """, +# thermo = ThermoData( +# Tdata = ([300,400,500,600,800,1000,1500],'K'), +# Cpdata = ([0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0],'cal/(mol*K)'), +# H298 = (420.0,'kJ/mol'), +# S298 = (0.0,'cal/(mol*K)'), +# ), +# shortDesc = u"""""", +# longDesc = +# u""" +# # COSMOtherm calculations at tzvpd-fine: +# # dSsolv: -20.51 cal/(mol*K) +# # dGsolv: -93.26409698 kcal/mol +# # dHsolv: -99.379 kcal/mol +# dGgas: 0.0 + 420 kJ/mol (ionization energy) +# """, +# ) + +# entry( +# index = 4, +# label = "CO2X", +# molecule = +# """ +# 1 C u0 p0 {2,D} {3,D} +# 2 O u0 p2 {1,D} +# 3 O u0 p2 {1,D} +# 4 X u0 p0 +# """, +# thermo = ThermoData( +# Tdata = ([300,400,500,600,800,1000,1500],'K'), +# Cpdata = ([8.869,9.845,10.626,11.264,12.229,12.898,13.822],'cal/(mol*K)'), +# H298 = (-98,'kcal/mol'), +# S298 = (28.54,'cal/(mol*K)'), +# ), +# shortDesc = u"""""", +# longDesc = +# u""" + +# """, +# metal = "Pt", +# facet = "111", +# ) + +# entry( +# index = 6, +# label = "O=CX-CX=O", +# molecule = +# """ +# 1 C u0 p0 c0 {2,S} {3,D} {5,S} +# 2 C u0 p0 c0 {1,S} {4,D} {6,S} +# 3 O u0 p2 c0 {1,D} +# 4 O u0 p2 c0 {2,D} +# 5 X u0 p0 c0 {1,S} +# 6 X u0 p0 c0 {2,S} +# """, +# thermo = ThermoData( +# Tdata = ([300,400,500,600,800,1000,1500],'K'), +# Cpdata = ([15.24,17.52,19.03,20.13,21.6,22.53,23.69],'cal/(mol*K)'), +# H298 = (-17.02,'kcal/mol'), +# S298 = (49.17,'cal/(mol*K)'), +# ), +# shortDesc = u"""""", +# longDesc = +# u""" +# OCCO from primary thermo library + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) + +# instead of OCCO(S) +# """, +# metal = "Pt", +# facet = "111", +# ) From daa05c1e0ff0bb874702597da4ebb795ad60e415 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Wed, 10 May 2023 12:41:53 -0700 Subject: [PATCH 59/81] remove redundant development families --- .../groups.py | 45 -- .../Surface_Bidentate_desorption_vdW/rules.py | 22 - .../template.cdx | Bin 2452 -> 0 bytes .../template.eps | 497 ------------------ .../training/dictionary.txt | 39 -- .../training/reactions.py | 9 - .../groups.py | 108 ---- .../rules.py | 26 - .../training/dictionary.txt | 44 -- .../training/reactions.py | 125 ----- .../groups.py | 110 ---- .../rules.py | 26 - .../training/dictionary.txt | 52 -- .../training/reactions.py | 102 ---- .../groups.py | 215 -------- .../rules.py | 26 - .../training/dictionary.txt | 75 --- .../training/reactions.py | 120 ----- .../groups.py | 100 ---- .../rules.py | 26 - .../training/dictionary.txt | 52 -- .../training/reactions.py | 102 ---- .../groups.py | 78 --- .../rules.py | 26 - .../training/dictionary.txt | 11 - .../training/reactions.py | 32 -- .../groups.py | 128 ----- .../rules.py | 25 - .../training/dictionary.txt | 0 .../training/reactions.py | 32 -- .../groups.py | 78 --- .../rules.py | 26 - .../training/dictionary.txt | 11 - .../training/reactions.py | 32 -- .../groups.py | 79 --- .../rules.py | 26 - .../training/dictionary.txt | 11 - .../training/reactions.py | 32 -- input/kinetics/families/recommended.py | 11 - 39 files changed, 2559 deletions(-) delete mode 100644 input/kinetics/families/Surface_Bidentate_desorption_vdW/groups.py delete mode 100644 input/kinetics/families/Surface_Bidentate_desorption_vdW/rules.py delete mode 100644 input/kinetics/families/Surface_Bidentate_desorption_vdW/template.cdx delete mode 100644 input/kinetics/families/Surface_Bidentate_desorption_vdW/template.eps delete mode 100644 input/kinetics/families/Surface_Bidentate_desorption_vdW/training/dictionary.txt delete mode 100644 input/kinetics/families/Surface_Bidentate_desorption_vdW/training/reactions.py delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation/groups.py delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation/rules.py delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation/training/dictionary.txt delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation/training/reactions.py delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/groups.py delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/rules.py delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/training/dictionary.txt delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/training/reactions.py delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/groups.py delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/rules.py delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/training/dictionary.txt delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/training/reactions.py delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/groups.py delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/rules.py delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/training/dictionary.txt delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/training/reactions.py delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/groups.py delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/rules.py delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/training/dictionary.txt delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/training/reactions.py delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/groups.py delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/rules.py delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/training/dictionary.txt delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/training/reactions.py delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/groups.py delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/rules.py delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/training/dictionary.txt delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/training/reactions.py delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/groups.py delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/rules.py delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/training/dictionary.txt delete mode 100644 input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/training/reactions.py diff --git a/input/kinetics/families/Surface_Bidentate_desorption_vdW/groups.py b/input/kinetics/families/Surface_Bidentate_desorption_vdW/groups.py deleted file mode 100644 index 6b2f96cde1..0000000000 --- a/input/kinetics/families/Surface_Bidentate_desorption_vdW/groups.py +++ /dev/null @@ -1,45 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Surface_Bidentate_desorption_vdW/groups" -shortDesc = u"" -longDesc = u""" -Physisorption of a gas-phase species onto the surface. - - *1 *1 - : | <--> ~*2~ + | - ~*2~ X X - -The rate, which should be in mol/m2/s, -will be given by k * (mol/m2) * (mol/m3) -so k should be in (m3/mol/s). We will use sticking coefficients. -""" - -template(reactants=["Adsorbed"], products=["VacantSite","Adsorbate"], ownReverse=False) - -reversible = False - -reactantNum=1 -productNum=2 - -recipe(actions=[ - ['BREAK_BOND', '*1', 0, '*2'] -]) - -entry( - index = 1, - label = "Adsorbed", - group = -""" -1 *1 R u0 px c0 {2,[S,D,T,Q]} -2 Xo u0 px c0 {1,[S,D,T,Q]} -3 *2 Xv u0 p0 c0 -""", - kinetics = None, -) - -tree( -""" -L1: Adsorbed -""" -) \ No newline at end of file diff --git a/input/kinetics/families/Surface_Bidentate_desorption_vdW/rules.py b/input/kinetics/families/Surface_Bidentate_desorption_vdW/rules.py deleted file mode 100644 index d39caaca3f..0000000000 --- a/input/kinetics/families/Surface_Bidentate_desorption_vdW/rules.py +++ /dev/null @@ -1,22 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Surface_Bidentate_desorption_vdW/rules" -shortDesc = u"" -longDesc = u""" -Surface adsorption of a closed-shell gas-phase species forming a van der Waals bond to the surface site -""" -entry( - index = 1, - label = "Adsorbed", - kinetics = SurfaceArrheniusBEP( - A = (1e13, '1/s'), - n = 0, - alpha = 0, - E0 = (0.0, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - ), - rank = 0, - shortDesc = u"""Default""", -) diff --git a/input/kinetics/families/Surface_Bidentate_desorption_vdW/template.cdx b/input/kinetics/families/Surface_Bidentate_desorption_vdW/template.cdx deleted file mode 100644 index 7be87fcd1be47dc076188b197bc68ff20846f7a5..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 2452 zcmb_eU2GIp6h3!mc6WAXx68jpkz4|?MX+>B5HlJ=yA;q;0xclXM46VM9hu#&yJNao zHS?g67o%@|GV#gBCIl1(f9em44N6QjF{TeDXe7}GG#Jrn*6-Z?X*ZB28gH`SJ@=e@ z&pm(l%pQ6oyQ4GH*=gvSpt%t;snc>`cGS)7C_3XZv$Z4B(bCo0`drySoL@85{Fk=AQ0Nf9tUZx&k z>LG??6w5S23P3%~%QEa>XfZXqE)u2*E054cpat5%W!FH*O@lU{*2u(6q)|-Gf}(0R zD5B=oWI#)qbhRqeS{M~c0;rwMThDMeLl^Tl0NOVK68A8#gL#^{2>RDG{e-UZoj`2R zw^4#BYJiDRsZ_B(H?Nq>zcA#Pkpyek;M4a;gu08K;~OB;bim8GCArrfmji{IlP9yx z2_qqeBn<1A`C8@q%1P@=yj35GwCR6A3C)+Xd2|#%I3t)AZE2=K%?*uKidWR~NQ2qD z1MD*vd;EsA49L~u4LiQvSt#b7@*P{gX>qaimYv~1_B*ALEzhc*{RQ70#*U(V*!4z6 z16#gj#jrEC>1kWOZLQ!#zMFIN0kn1J9sfkh!{Kw*Vn})lp6}&H%0a z0r%SS11pL}|9~w&w9=q$%Vp@{wH?yB6uVDdO!s`^TUzmVpFROJ6uOqKF*6F(Z$T=nFGg??lRsGM- zR(sg_D-&YdvtKK}RzrTHCMR-Kk7If4hp&`;73tv@3&@v|5nhHI-GUDOJuddY_@z3x zoP=&5Qpg3}1#C3hVJF`fNEEhP94oqk3`V_@^qnEs??95Ua}7G6*liGPWg;4arL?nE z+<`fhmx8e-OY3)WlOrw0Y9ic!Db~uJ0de1sHfn-VZKx)79cH!BaFXK$+iCi^X#4i_ zT7@}^rs=$Bo2|xSG5oj>TN^Fl!MX=d;1%)`PUH)L94nMc-jMIgV};^8*VrUn6iYF} zhH4|U+GApgWO(pBIqdMn?EkEdiH~J}RcZsU~2BN&v$6uM=>K z*t0=w7{{KgXugpgd%kAj*c*-58DSGSUk@Ryo%i%&fw zrVj5_ueSC7bZ&g|G4)Aj=jM#4^5#2N5h$t3Ty^Qq)pfInMtHqpds+N=uxk75|M_Ly zA~77S{@I + - ~*2~ ~*2~~ - -The rate, which should be in mol/m2/s, -will be given by k * (mol/m2) * (mol/m3) * 1 -so k should be in (m3/mol/s). -""" - -template(reactants=["Adsorbate", "Proton"], products=["surfaceSite","Reduced"], ownReverse=False) - -reverse = "Surface_Proton_Electron_Oxidation_Alpha_Association" - -reactantNum = 2 -productNum = 2 -allowChargedSpecies = True -electrons = -1 - -recipe(actions=[ - ['LOSE_CHARGE', '*3', 1], - ['BREAK_BOND', '*1', 1, '*2'], - ['FORM_BOND', '*1', 1, '*3'], -]) - -entry( - index = 1, - label = "Adsorbate", - group = -""" -1 *1 R u0 {2,S} -2 *2 Xo u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 2, - label = "Proton", - group = -""" -1 *3 H+ u0 p0 c+1 -""", - kinetics = None, -) - -entry( - index = 3, - label = "Electron", - group = -""" -1 * e u0 p0 c-1 -""", - kinetics = None, -) - -entry( - index = 4, - label = "CX", - group = -""" -1 *1 C u0 {2,S} -2 *2 Xo u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 5, - label = "OX", - group = -""" -1 *1 O u0 {2,S} -2 *2 Xo u0 {1,S} -""", - kinetics = None, -) - - -entry( - index = 6, - label = "NX", - group = -""" -1 *1 N u0 {2,S} -2 *2 Xo u0 {1,S} -""", - kinetics = None, -) - -tree( -""" -L1: Adsorbate - L2: CX - L2: OX - L2: NX - -L1: Proton - -L1: Electron -""" -) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation/rules.py deleted file mode 100644 index a2c02e4cdb..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation/rules.py +++ /dev/null @@ -1,26 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Surface_Proton_Electron_Reduction_Alpha/rules" -shortDesc = u"" -longDesc = u""" -Surface adsorption of a single radical forming a single bond to the surface site -""" - -# entry( -# index = 1, -# label = "Adsorbate;Proton;Electron", -# kinetics = SurfaceChargeTransfer( -# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ -# n = 0, # temperature coeff, 0 default -# V0 = None, # Reference potential -# Ea = (15, 'kJ/mol'), # activation energy at the reversible potential -# Tmin = (200, 'K'), -# Tmax = (3000, 'K'), -# ne = -1, # electron stochiometric coeff -# ), -# rank = 0, -# shortDesc = u"""Default""", -# longDesc = u"""https://doi.org/10.1021/jp4100608""" -# ) - diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation/training/dictionary.txt b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation/training/dictionary.txt deleted file mode 100644 index 12fffd1a1a..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation/training/dictionary.txt +++ /dev/null @@ -1,44 +0,0 @@ -H -1 *3 H u0 p0 c+1 - -X -1 *2 X u0 p0 c0 - -e -1 * e u0 p0 c-1 - -CH3X -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 *2 X u0 p0 c0 {1,S} - -CH4 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} - -HOX -1 *1 O u0 p2 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 *2 X u0 p0 c0 {1,S} - -H2O -1 *1 O u0 p2 c0 {2,S} {3,S} -2 *3 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -NH2X -1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *2 X u0 p0 c0 {1,S} - -NH3 -1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 *3 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation/training/reactions.py deleted file mode 100644 index cae100f33c..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation/training/reactions.py +++ /dev/null @@ -1,125 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Surface_Proton_Electron_Reduction_Alpha/training" -shortDesc = u"Reaction kinetics used to generate rate rules" -longDesc = u""" -Put kinetic parameters for specific reactions in this file to use as a -training set for generating rate rules to populate this kinetics family. -""" - -# entry( -# index = 1, -# label = "CH3X + H <=> CH4X", -# degeneracy = 1, -# kinetics = SurfaceChargeTransfer( -# alpha = 0.12, # charge transfer coeff -# A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ -# n = 0, # temperature coeff -# V0 = (0.51, 'V'), # reference potential -# Ea = (0.89, 'eV/molecule'), # activation energy -# Tmin = (200, 'K'), -# Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff -# ), -# shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""", -# longDesc = u""" -# """, -# metal = "Pt", -# facet = "111", -# site = "", -# rank = 5, -# ) - -entry( - index = 1, - label = "CH3X + H <=> CH4 + X", - degeneracy = 1, - kinetics = SurfaceChargeTransfer( - alpha = 0.23, # charge transfer coeff - A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ - n = 0, # temperature coeff - V0 = (-0.5, 'V'), # reference potential - Ea = (0.53, 'eV/molecule'), # activation energy - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff - ), - shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", - longDesc = u""" -""", - metal = "Pt", - facet = "111", - site = "", - rank = 5, -) - -# entry( -# index = 2, -# label = "HOX + H <=> H2OX", -# degeneracy = 1, -# kinetics = SurfaceChargeTransfer( -# alpha = 0.07, # charge transfer coeff -# A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ -# n = 0, # temperature coeff -# V0 = (0.39, 'V'), # reference potential -# Ea = (0.14, 'eV/molecule'), # activation energy -# Tmin = (200, 'K'), -# Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff -# ), -# shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""", -# longDesc = u""" -# """, -# metal = "Pt", -# facet = "111", -# site = "", -# rank = 5, -# ) - -entry( - index = 2, - label = "HOX + H <=> H2O + X", - degeneracy = 1, - kinetics = SurfaceChargeTransfer( - alpha = 0.11, # charge transfer coeff - A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ - n = 0, # temperature coeff - V0 = (-0.5, 'V'), # reference potential - Ea = (0.12, 'eV/molecule'), # activation energy - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff - ), - shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", - longDesc = u""" -""", - metal = "Pt", - facet = "111", - site = "", - rank = 5, -) - -entry( - index = 3, - label = "NH2X + H <=> NH3 + X", - degeneracy = 1, - kinetics = SurfaceChargeTransfer( - alpha = 0.35, # charge transfer coeff - A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ - n = 0, # temperature coeff - V0 = (-0.5, 'V'), # reference potential - Ea = (0.23, 'eV/molecule'), # activation energy - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff - ), - shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", - longDesc = u""" -""", - metal = "Pt", - facet = "111", - site = "", - rank = 5, -) - diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/groups.py deleted file mode 100644 index cf345af1ec..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/groups.py +++ /dev/null @@ -1,110 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/groups" -shortDesc = u"" -longDesc = u""" - - *1 *1-*3H - | + *3H..*4OH2 + *e- ----> + *4OH2 - ~*2~ ~*2~~ - -The rate, which should be in mol/m2/s, -will be given by k * (mol/m2) * (mol/m3) * 1 -so k should be in (m3/mol/s). -""" - -template(reactants=["Adsorbate", "H3O"], products=["Reduced","Surface_Site","water"], ownReverse=False) - -reverse = "Surface_Proton_Electron_Oxidaion_Alpha_vdW_Heyrovsky" - -reactantNum = 2 -productNum = 3 -allowChargedSpecies = True -electrons = -1 - -recipe(actions=[ - ['BREAK_BOND','*3', 0, '*4'], - ['LOSE_CHARGE', '*3', 1], - ['BREAK_BOND', '*1', 1, '*2'], - ['FORM_BOND', '*1', 1, '*3'], -]) - -entry( - index = 1, - label = "Adsorbate", - group = -""" -1 *1 R u0 {2,S} -2 *2 Xo u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 2, - label = "H3O", - group = -""" -1 H u0 p0 c0 {3,S} -2 H u0 p0 c0 {3,S} -3 *4 O u0 p2 c0 {1,S} {2,S} -4 *3 H+ u0 p0 c+1 -""", - kinetics = None, -) - -entry( - index = 3, - label = "Electron", - group = -""" -1 * e u0 p0 c-1 -""", - kinetics = None, -) - -entry( - index = 4, - label = "CX", - group = -""" -1 *1 C u0 {2,S} -2 *2 Xo u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 5, - label = "OX", - group = -""" -1 *1 O u0 {2,S} -2 *2 Xo u0 {1,S} -""", - kinetics = None, -) - - -entry( - index = 6, - label = "NX", - group = -""" -1 *1 N u0 {2,S} -2 *2 Xo u0 {1,S} -""", - kinetics = None, -) - -tree( -""" -L1: Adsorbate - L2: CX - L2: OX - L2: NX - -L1: H3O -""" -) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/rules.py deleted file mode 100644 index 67a06429f2..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/rules.py +++ /dev/null @@ -1,26 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Surface_Proton_Electron_Reduction_Alpha/rules" -shortDesc = u"" -longDesc = u""" -Surface adsorption of a single radical forming a single bond to the surface site -""" - -# entry( -# index = 1, -# label = "Adsorbate;Proton;Electron", -# kinetics = SurfaceChargeTransfer( -# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ -# n = 0, # temperature coeff, 0 default -# V0 = None, # Reference potential -# Ea = (15, 'kJ/mol'), # activation energy at the reversible potential -# Tmin = (200, 'K'), -# Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff -# ), -# rank = 0, -# shortDesc = u"""Default""", -# longDesc = u"""https://doi.org/10.1021/jp4100608""" -# ) - diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/training/dictionary.txt b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/training/dictionary.txt deleted file mode 100644 index e0da28a5bb..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/training/dictionary.txt +++ /dev/null @@ -1,52 +0,0 @@ -H3O -1 H u0 p0 c0 {3,S} -2 H u0 p0 c0 {3,S} -3 *4 O u0 p2 c0 {1,S} {2,S} -4 *3 H u0 p0 c+1 - -H2O -1 H u0 p0 c0 {3,S} -2 H u0 p0 c0 {3,S} -3 *4 O u0 p2 c0 {1,S} {2,S} - -e -1 * e u0 p0 c-1 - -CH3X -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 *2 X u0 p0 c0 {1,S} - -CH4X -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 *2 X u0 p0 c0 - -NH2X -1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *2 X u0 p0 c0 {1,S} - -NH3X -1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 *3 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 *2 X u0 p0 c0 - -HOX -1 *1 O u0 p2 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 *2 X u0 p0 c0 {1,S} - -H2OX -1 *1 O u0 p2 c0 {2,S} {3,S} -2 *3 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *2 X u0 p0 c0 diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/training/reactions.py deleted file mode 100644 index 7ec6fcaf34..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky/training/reactions.py +++ /dev/null @@ -1,102 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Surface_Proton_Electron_Reduction_Alpha/training" -shortDesc = u"Reaction kinetics used to generate rate rules" -longDesc = u""" -Put kinetic parameters for specific reactions in this file to use as a -training set for generating rate rules to populate this kinetics family. -""" - -# entry( -# index = 1, -# label = "CH3X + H <=> CH4X", -# degeneracy = 1, -# kinetics = SurfaceChargeTransfer( -# alpha = 0.12, # charge transfer coeff -# A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ -# n = 0, # temperature coeff -# V0 = (0.51, 'V'), # reference potential -# Ea = (0.89, 'eV/molecule'), # activation energy -# Tmin = (200, 'K'), -# Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff -# ), -# shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""", -# longDesc = u""" -# """, -# metal = "Pt", -# facet = "111", -# site = "", -# rank = 5, -# ) - -entry( - index = 1, - label = "NH2X + H3O <=> NH3X + H2O", - degeneracy = 1, - kinetics = SurfaceChargeTransfer( - alpha = 0.44, # charge transfer coeff - A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ - n = 0, # temperature coeff - V0 = (-0.5, 'V'), # reference potential - Ea = (0.19, 'eV/molecule'), # activation energy - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff - ), - shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", - longDesc = u""" -""", - metal = "Pt", - facet = "111", - site = "", - rank = 5, -) - -# entry( -# index = 2, -# label = "HOX + H <=> H2OX", -# degeneracy = 1, -# kinetics = SurfaceChargeTransfer( -# alpha = 0.07, # charge transfer coeff -# A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ -# n = 0, # temperature coeff -# V0 = (0.39, 'V'), # reference potential -# Ea = (0.14, 'eV/molecule'), # activation energy -# Tmin = (200, 'K'), -# Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff -# ), -# shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""", -# longDesc = u""" -# """, -# metal = "Pt", -# facet = "111", -# site = "", -# rank = 5, -# ) - -entry( - index = 2, - label = "HOX + H3O <=> H2OX + H2O", - degeneracy = 1, - kinetics = SurfaceChargeTransfer( - alpha = 0.11, # charge transfer coeff - A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ - n = 0, # temperature coeff - V0 = (0.05, 'V'), # reference potential - Ea = (0.04, 'eV/molecule'), # activation energy - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff - ), - shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", - longDesc = u""" -""", - metal = "Pt", - facet = "111", - site = "", - rank = 5, -) - diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/groups.py deleted file mode 100644 index 34dd19a3d7..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/groups.py +++ /dev/null @@ -1,215 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Surface_Proton_Electron_Reduction_Alpha_Heyrosky/groups" -shortDesc = u"" -longDesc = u""" - - *1 *1-*3H - || + *3H..*4OH2 + *e- ----> | + *4OH2 - ~*2~ ~*2~~ - -The rate, which should be in mol/m2/s, -will be given by k * (mol/m2) * (mol/m3) * 1 -so k should be in (m3/mol/s). -""" - -template(reactants=["Adsorbate", "H3O"], products=["Reduced", "water"], ownReverse=False) - -reverse = "Surface_Proton_Electron_Oxidation_Alpha" - -reactantNum = 2 -productNum = 2 -allowChargedSpecies = True -electrons = -1 - -recipe(actions=[ - ['BREAK_BOND','*3', 0, '*4'], - ['LOSE_CHARGE', '*3', 1], - ['CHANGE_BOND', '*1', -1, '*2'], - ['FORM_BOND', '*1', 1, '*3'], -]) - -entry( - index = 1, - label = "Adsorbate", - group = -""" -1 *1 R!H u0 {2,[D,T,Q]} -2 *2 X u0 {1,[D,T,Q]} -""", - kinetics = None, -) - -entry( - index = 2, - label = "H3O", - group = -""" -1 H u0 p0 c0 {3,S} -2 H u0 p0 c0 {3,S} -3 *4 O u0 p2 c0 {1,S} {2,S} -4 *3 H+ u0 p0 c+1 -""", - kinetics = None, -) - -entry( - index = 4, - label = "CX", - group = -""" -1 *1 C u0 {2,[D,T,Q]} -2 *2 X u0 {1,[D,T,Q]} -""", - kinetics = None, -) - -entry( - index = 5, - label = "CTX", - group = -""" -1 *1 C u0 {2,T} -2 *2 X u0 {1,T} -""", - kinetics = None, -) - -entry( - index = 6, - label = "HCX", - group = -""" -1 *1 C u0 {2,T} {3,S} -2 *2 X u0 {1,T} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 7, - label = "C=X", - group = -""" -1 *1 C u0 {2,D} -2 *2 X u0 {1,D} -""", - kinetics = None, -) - -entry( - index = 8, - label = "H2C=X", - group = -""" -1 *1 C u0 {2,D} {3,S} {4,S} -2 *2 X u0 {1,D} -3 H u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 9, - label = "O=C=X", - group = -""" -1 *1 C u0 {2,D} {3,D} -2 *2 X u0 {1,D} -3 O2d u0 {1,D} -""", - kinetics = None, -) - - -entry( - index = 10, - label = "OX", - group = -""" -1 *1 O u0 {2,D} -2 *2 X u0 {1,D} -""", - kinetics = None, -) - - -entry( - index = 11, - label = "NX", - group = -""" -1 *1 N u0 {2,[D,T]} -2 *2 X u0 {1,[D,T]} -""", - kinetics = None, -) - -entry( - index = 12, - label = "NTX", - group = -""" -1 *1 N u0 {2,T} -2 *2 X u0 {1,T} -""", - kinetics = None, -) - -entry( - index = 13, - label = "N=X", - group = -""" -1 *1 N u0 {2,D} -2 *2 X u0 {1,D} -""", - kinetics = None, -) - -entry( - index = 14, - label = "HN=X", - group = -""" -1 *1 N u0 {2,D} {3,S} -2 *2 X u0 {1,D} -3 N u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 15, - label = "N-N=X", - group = -""" -1 *1 N u0 {2,D} {3,S} -2 *2 X u0 {1,D} -3 N u0 {1,S} -""", - kinetics = None, -) - -tree( -""" -L1: Adsorbate - L2: CX - L3: CTX - L4: HCX - L3: C=X - L4: O=C=X - L4: H2C=X - L2: OX - L2: NX - L3: NTX - L3: N=X - L4: HN=X - L4: N-N=X - -L1: H3O -""" -) \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/rules.py deleted file mode 100644 index 67a06429f2..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/rules.py +++ /dev/null @@ -1,26 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Surface_Proton_Electron_Reduction_Alpha/rules" -shortDesc = u"" -longDesc = u""" -Surface adsorption of a single radical forming a single bond to the surface site -""" - -# entry( -# index = 1, -# label = "Adsorbate;Proton;Electron", -# kinetics = SurfaceChargeTransfer( -# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ -# n = 0, # temperature coeff, 0 default -# V0 = None, # Reference potential -# Ea = (15, 'kJ/mol'), # activation energy at the reversible potential -# Tmin = (200, 'K'), -# Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff -# ), -# rank = 0, -# shortDesc = u"""Default""", -# longDesc = u"""https://doi.org/10.1021/jp4100608""" -# ) - diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/training/dictionary.txt b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/training/dictionary.txt deleted file mode 100644 index 39c3e467ad..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/training/dictionary.txt +++ /dev/null @@ -1,75 +0,0 @@ -H3O -1 H u0 p0 c0 {3,S} -2 H u0 p0 c0 {3,S} -3 *4 O u0 p2 c0 {1,S} {2,S} -4 *3 H u0 p0 c+1 - -H2O -1 H u0 p0 c0 {3,S} -2 H u0 p0 c0 {3,S} -3 *4 O u0 p2 c0 {1,S} {2,S} - -e -1 * e u0 p0 c-1 - -NX -1 *1 N u0 p1 c0 {2,T} -2 *2 X u0 p0 c0 {1,T} - -HNX -1 *1 N u0 p1 c0 {2,D} {3,S} -2 *2 X u0 p0 c0 {1,D} -3 H u0 p0 c0 {1,S} - -HNX_p -1 *1 N u0 p1 c0 {2,D} {3,S} -2 *2 X u0 p0 c0 {1,D} -3 *3 H u0 p0 c0 {1,S} - -H2NX -1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 *2 X u0 p0 c0 {1,S} -3 *3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - -CX -1 *1 C u0 p0 c0 {2,Q} -2 *2 X u0 p0 c0 {1,Q} - -CHX -1 *1 C u0 p0 c0 {2,T} {3,S} -2 *2 X u0 p0 c0 {1,T} -3 H u0 p0 c0 {1,S} - -CHX_p -1 *1 C u0 p0 c0 {2,T} {3,S} -2 *2 X u0 p0 c0 {1,T} -3 *3 H u0 p0 c0 {1,S} - -CH2X -1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *2 X u0 p0 c0 {1,D} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - -CH2X_p -1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *2 X u0 p0 c0 {1,D} -3 *3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - -CH3X -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *2 X u0 p0 c0 {1,S} -3 *3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} - -OX -1 *1 O u0 p2 c0 {2,D} -2 *2 X u0 p0 c0 {1,D} - -HOX -1 *1 O u0 p2 c0 {2,S} {3,S} -2 *2 X u0 p0 c0 {1,S} -3 *3 H u0 p0 c0 {1,S} \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/training/reactions.py deleted file mode 100644 index 299a4be609..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_Heyrovsky/training/reactions.py +++ /dev/null @@ -1,120 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Surface_Proton_Electron_Reduction_Alpha/training" -shortDesc = u"Reaction kinetics used to generate rate rules" -longDesc = u""" -Put kinetic parameters for specific reactions in this file to use as a -training set for generating rate rules to populate this kinetics family. -""" - -entry( - index = 1, - label = "CX + H3O <=> CHX_p + H2O", - degeneracy = 1, - kinetics = SurfaceChargeTransfer( - alpha = 0.06, # charge transfer coeff - A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ - n = 0, # temperature coeff - V0 = (-0.5, 'V'), # reference potential - Ea = (0.13, 'eV/molecule'), # activation energy - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff - ), - shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", - longDesc = u"""Heyrovsky""", - metal = "Pt", - facet = "111", - site = "", - rank = 5, -) - -entry( - index = 2, - label = "CHX + H3O <=> CH2X_p + H2O", - degeneracy = 1, - kinetics = SurfaceChargeTransfer( - alpha = 0.05, # charge transfer coeff - A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ - n = 0, # temperature coeff - V0 = (-0.5, 'V'), # reference potential - Ea = (0.53, 'eV/molecule'), # activation energy - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff - ), - shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", - longDesc = u"""Heyrovsky""", - metal = "Pt", - facet = "111", - site = "", - rank = 5, -) - -entry( - index = 3, - label = "NX + H3O <=> HNX_p + H2O", - degeneracy = 1, - kinetics = SurfaceChargeTransfer( - alpha = 0.07, # charge transfer coeff - A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ - n = 0, # temperature coeff - V0 = (-0.5, 'V'), # reference potential - Ea = (0.09, 'eV/molecule'), # activation energy - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff - ), - shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", - longDesc = u"""Heyrovsky""", - metal = "Pt", - facet = "111", - site = "", - rank = 5, -) - - -entry( - index = 4, - label = "HNX + H3O <=> H2NX + H2O", - degeneracy = 1, - kinetics = SurfaceChargeTransfer( - alpha = 0.64, # charge transfer coeff - A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ - n = 0, # temperature coeff - V0 = (-0.5, 'V'), # reference potential - Ea = (0.43, 'eV/molecule'), # activation energy - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff - ), - shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", - longDesc = u"""Heyrovsky""", - metal = "Pt", - facet = "111", - site = "", - rank = 5, -) - -entry( - index = 5, - label = "OX + H3O <=> HOX + H2O", - degeneracy = 1, - kinetics = SurfaceChargeTransfer( - alpha = 0.02, # charge transfer coeff - A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ - n = 0, # temperature coeff - V0 = (-0.5, 'V'), # reference potential - Ea = (0.03, 'eV/molecule'), # activation energy - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff - ), - shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", - longDesc = u"""Heyrovsky""", - metal = "Pt", - facet = "111", - site = "", - rank = 5, -) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/groups.py deleted file mode 100644 index 7d8e1d127a..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/groups.py +++ /dev/null @@ -1,100 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/groups" -shortDesc = u"" -longDesc = u""" - - *1 *1-*3H - | + *3H..*4OH2 + *e- ----> : + *4OH2 - ~*2~ ~*2~~ - -The rate, which should be in mol/m2/s, -will be given by k * (mol/m2) * (mol/m3) * 1 -so k should be in (m3/mol/s). -""" - -template(reactants=["Adsorbate", "H3O"], products=["Reduced", "water"], ownReverse=False) - -reverse = "Surface_Proton_Electron_Oxidaion_Alpha_vdW_Heyrovsky" - -reactantNum = 2 -productNum = 2 -allowChargedSpecies = True -electrons = -1 - -recipe(actions=[ - ['BREAK_BOND','*3', 0, '*4'], - ['LOSE_CHARGE', '*3', 1], - ['CHANGE_BOND', '*1', -1, '*2'], - ['FORM_BOND', '*1', 1, '*3'], -]) - -entry( - index = 1, - label = "Adsorbate", - group = -""" -1 *1 R u0 {2,S} -2 *2 X u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 2, - label = "H3O", - group = -""" -1 H u0 p0 c0 {3,S} -2 H u0 p0 c0 {3,S} -3 *4 O u0 p2 c0 {1,S} {2,S} -4 *3 H+ u0 p0 c+1 -""", - kinetics = None, -) - -entry( - index = 4, - label = "CX", - group = -""" -1 *1 C u0 {2,S} -2 *2 X u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 5, - label = "OX", - group = -""" -1 *1 O u0 {2,S} -2 *2 X u0 {1,S} -""", - kinetics = None, -) - - -entry( - index = 6, - label = "NX", - group = -""" -1 *1 N u0 {2,S} -2 *2 X u0 {1,S} -""", - kinetics = None, -) - -tree( -""" -L1: Adsorbate - L2: CX - L2: OX - L2: NX - -L1: H3O -""" -) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/rules.py deleted file mode 100644 index 67a06429f2..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/rules.py +++ /dev/null @@ -1,26 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Surface_Proton_Electron_Reduction_Alpha/rules" -shortDesc = u"" -longDesc = u""" -Surface adsorption of a single radical forming a single bond to the surface site -""" - -# entry( -# index = 1, -# label = "Adsorbate;Proton;Electron", -# kinetics = SurfaceChargeTransfer( -# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ -# n = 0, # temperature coeff, 0 default -# V0 = None, # Reference potential -# Ea = (15, 'kJ/mol'), # activation energy at the reversible potential -# Tmin = (200, 'K'), -# Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff -# ), -# rank = 0, -# shortDesc = u"""Default""", -# longDesc = u"""https://doi.org/10.1021/jp4100608""" -# ) - diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/training/dictionary.txt b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/training/dictionary.txt deleted file mode 100644 index e0da28a5bb..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/training/dictionary.txt +++ /dev/null @@ -1,52 +0,0 @@ -H3O -1 H u0 p0 c0 {3,S} -2 H u0 p0 c0 {3,S} -3 *4 O u0 p2 c0 {1,S} {2,S} -4 *3 H u0 p0 c+1 - -H2O -1 H u0 p0 c0 {3,S} -2 H u0 p0 c0 {3,S} -3 *4 O u0 p2 c0 {1,S} {2,S} - -e -1 * e u0 p0 c-1 - -CH3X -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 *2 X u0 p0 c0 {1,S} - -CH4X -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 *2 X u0 p0 c0 - -NH2X -1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *2 X u0 p0 c0 {1,S} - -NH3X -1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 *3 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 *2 X u0 p0 c0 - -HOX -1 *1 O u0 p2 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 *2 X u0 p0 c0 {1,S} - -H2OX -1 *1 O u0 p2 c0 {2,S} {3,S} -2 *3 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *2 X u0 p0 c0 diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/training/reactions.py deleted file mode 100644 index 7ec6fcaf34..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky/training/reactions.py +++ /dev/null @@ -1,102 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Surface_Proton_Electron_Reduction_Alpha/training" -shortDesc = u"Reaction kinetics used to generate rate rules" -longDesc = u""" -Put kinetic parameters for specific reactions in this file to use as a -training set for generating rate rules to populate this kinetics family. -""" - -# entry( -# index = 1, -# label = "CH3X + H <=> CH4X", -# degeneracy = 1, -# kinetics = SurfaceChargeTransfer( -# alpha = 0.12, # charge transfer coeff -# A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ -# n = 0, # temperature coeff -# V0 = (0.51, 'V'), # reference potential -# Ea = (0.89, 'eV/molecule'), # activation energy -# Tmin = (200, 'K'), -# Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff -# ), -# shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""", -# longDesc = u""" -# """, -# metal = "Pt", -# facet = "111", -# site = "", -# rank = 5, -# ) - -entry( - index = 1, - label = "NH2X + H3O <=> NH3X + H2O", - degeneracy = 1, - kinetics = SurfaceChargeTransfer( - alpha = 0.44, # charge transfer coeff - A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ - n = 0, # temperature coeff - V0 = (-0.5, 'V'), # reference potential - Ea = (0.19, 'eV/molecule'), # activation energy - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff - ), - shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", - longDesc = u""" -""", - metal = "Pt", - facet = "111", - site = "", - rank = 5, -) - -# entry( -# index = 2, -# label = "HOX + H <=> H2OX", -# degeneracy = 1, -# kinetics = SurfaceChargeTransfer( -# alpha = 0.07, # charge transfer coeff -# A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ -# n = 0, # temperature coeff -# V0 = (0.39, 'V'), # reference potential -# Ea = (0.14, 'eV/molecule'), # activation energy -# Tmin = (200, 'K'), -# Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff -# ), -# shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""", -# longDesc = u""" -# """, -# metal = "Pt", -# facet = "111", -# site = "", -# rank = 5, -# ) - -entry( - index = 2, - label = "HOX + H3O <=> H2OX + H2O", - degeneracy = 1, - kinetics = SurfaceChargeTransfer( - alpha = 0.11, # charge transfer coeff - A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ - n = 0, # temperature coeff - V0 = (0.05, 'V'), # reference potential - Ea = (0.04, 'eV/molecule'), # activation energy - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff - ), - shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", - longDesc = u""" -""", - metal = "Pt", - facet = "111", - site = "", - rank = 5, -) - diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/groups.py deleted file mode 100644 index 6fa0983ea3..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/groups.py +++ /dev/null @@ -1,78 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/groups" -shortDesc = u"" -longDesc = u""" - - *1 - | - *2 -- *4 + *6H+ + *e- ----> *2 = *4 + *1-*6 + ~*5~ - | | | - ~*3~ ~*5~ ~*3~ - -The rate, which should be in mol/m2/s, -will be given by k * (mol/m2) * (mol/m3) * 1 -so k should be in (m3/mol/s). -""" - -template(reactants=["Adsorbate", "Proton"], products=["Reduced", "Adsorbate1","P3"], ownReverse=False) - -reverse = "Surface_Proton_Electron_Oxidation_Beta_Association_Bidentate" - -reactantNum = 2 -productNum = 3 -allowChargedSpecies = True -electrons = -1 - -recipe(actions=[ - ['LOSE_CHARGE', '*6', 1], - ['BREAK_BOND', '*1', 1, '*2'], - ['FORM_BOND', '*1', 1, '*6'], - ['BREAK_BOND', '*4', 1, '*5'], - ['CHANGE_BOND', '*2', 1, '*4'], -]) - -entry( - index = 1, - label = "Adsorbate", - group = -""" -1 *1 R!H u0 {2,S} -2 *2 R!H u0 {1,S} {3,[S,D]} {4,[S,D]} -3 *3 X u0 {2,[S,D]} -4 *4 R!H u0 {2,[S,D]} {5,S} -5 *5 X u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 2, - label = "Proton", - group = -""" -1 *6 H+ u0 p0 c+1 -""", - kinetics = None, -) - -tree( -""" -L1: Adsorbate - -L1: Proton -""" -) - -forbidden( - label = "Xo", - group = -""" -1 *5 Xo u0 -""", - shortDesc = u"""""", - longDesc = -u""" -""", -) \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/rules.py deleted file mode 100644 index 2c0e4e6e40..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/rules.py +++ /dev/null @@ -1,26 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Surface_Proton_Electron_Reduction_Beta_Dissocation_Bidentate/rules" -shortDesc = u"" -longDesc = u""" -Surface adsorption of a single radical forming a single bond to the surface site -""" - -entry( - index = 0, - label = "Adsorbate;Proton", - kinetics = SurfaceChargeTransfer( - alpha = 0.25, - A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ - n = 0, # temperature coeff, 0 default - V0 = None, # Reference potential - Ea = (20, 'kJ/mol'), # activation energy at the reversible potential - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff - ), - rank = 0, - shortDesc = u"""Default""", - longDesc = u"""""" -) \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/training/dictionary.txt b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/training/dictionary.txt deleted file mode 100644 index 1e25da5418..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/training/dictionary.txt +++ /dev/null @@ -1,11 +0,0 @@ -H -1 *4 H u0 p0 c+1 - -e -1 *5 e u0 p0 c-1 - -HNNX -1 *1 N u0 p1 {2,D} {4,S} -2 *2 N u0 p1 {1,D} {3,S} -3 *3 X u0 p0 {2,S} -4 H u0 p0 {1,S} \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/training/reactions.py deleted file mode 100644 index d778562677..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate/training/reactions.py +++ /dev/null @@ -1,32 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Surface_Proton_Electron_Reduction_Beta/training" -shortDesc = u"Reaction kinetics used to generate rate rules" -longDesc = u""" -Put kinetic parameters for specific reactions in this file to use as a -training set for generating rate rules to populate this kinetics family. -""" - -# entry( -# index = 1, -# label = "HNNX + H <=> H2NNX", -# degeneracy = 1, -# kinetics = SurfaceChargeTransfer( -# a = 0.5, # charge transfer coeff -# A = (1.0e10, 'm^3/(mol*s)'), # pre-exponential factor -# n = 0, # temperature coeff -# V0 = (0, 'V') # reference potential -# Ea = (40, 'kJ/mol') # activation energy -# Tmin = (200, 'K'), -# Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff -# ), -# shortDesc = u"""Default""", -# longDesc = u""" -# David made it up as example -# """, -# metal = "Pt", -# facet = "111", -# site = "" -# ) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/groups.py deleted file mode 100644 index 6411a516c5..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/groups.py +++ /dev/null @@ -1,128 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Surface_Proton_Electron_Reduction_Beta_Radical/groups" -shortDesc = u"" -longDesc = u""" - - *1. *1-*4H - | | - *2 + *4H+ + *e- ----> *2 - | | - ~*3~ ~*3~ - -The rate, which should be in mol/m2/s, -will be given by k * (mol/m2) * (mol/m3) * 1 -so k should be in (m3/mol/s). -""" - -template(reactants=["Adsorbate", "Proton", "Electron"], products=["Reduced"], ownReverse=False) - -reverse = "Surface_Proton_Electron_Oxidation_Beta_Radical" - -reactantNum = 3 -productNum = 1 -allowChargedSpecies = True - -recipe(actions=[ - ['LOSE_CHARGE', '*4', 1], - ['LOSE_RADICAL', '*1', '1'], - ['FORM_BOND', '*1', 1, '*4'], -]) - -entry( - index = 1, - label = "Adsorbate", - group = -""" -1 *1 R!H u1 {2,[S,D,T]} -2 *2 R!H u0 {1,[S,D,T]} {3,[S,D,T]} -3 *3 X u0 {2,[S,D,T]} -""", - kinetics = None, -) - -entry( - index = 2, - label = "Proton", - group = -""" -1 *4 H u0 p0 c+1 -""", - kinetics = None, -) - -entry( - index = 3, - label = "Electron", - group = -""" -1 * e u0 p0 c-1 -""", - kinetics = None, -) - -entry( - index = 4, - label = "CRX", - group = -""" -1 *1 C u1 {2,[S,D,T]} -2 *2 R!H u0 {1,[S,D,T]} {3,[S,D,T]} -3 *3 X u0 {2,[S,D,T]} -""", - kinetics = None, -) - -entry( - index = 5, - label = "NRX", - group = -""" -1 *1 N u1 {2,[S,D,T]} -2 *2 R!H u0 {1,[S,D,T]} {3,[S,D,T]} -3 *3 X u0 {2,[S,D,T]} -""", - kinetics = None, -) - - -entry( - index = 6, - label = "ORX", - group = -""" -1 *1 O u1 {2,S} -2 *2 R!H u0 {1,S} {3,[S,D]} -3 *3 X u0 {2,[S,D]} -""", - kinetics = None, -) - -entry( - index = 7, - label = "OOX", - group = -""" -1 *1 O u1 {2,S} -2 *2 O u0 {1,S} {3,S} -3 *3 X u0 {2,S} -""", - kinetics = None, -) - - - -tree( -""" -L1: Adsorbate - L2: CRX - L2: ORX - L3: OOX - L2: NRX - -L1: Proton - -L1: Electron -""" -) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/rules.py deleted file mode 100644 index 8766d3949f..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/rules.py +++ /dev/null @@ -1,25 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Surface_Proton_Electron_Reduction_Beta_Radical/rules" -shortDesc = u"" -longDesc = u""" -Surface adsorption of a single radical forming a single bond to the surface site -""" - -entry( - index = 1, - label = "Adsorbate;Proton", - kinetics = SurfaceChargeTransfer( - A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ - n = 0, # temperature coeff, 0 default - V0 = None, # Reference potential - Ea = (15, 'kJ/mol'), # activation energy at the reversible potential - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff - ), - rank = 0, - shortDesc = u"""Default""", - longDesc = u"""https://doi.org/10.1021/jp4100608""" -) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/training/dictionary.txt b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/training/dictionary.txt deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/training/reactions.py deleted file mode 100644 index 72da081144..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Radical/training/reactions.py +++ /dev/null @@ -1,32 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Surface_Proton_Electron_Reduction_Beta_Radical/training" -shortDesc = u"Reaction kinetics used to generate rate rules" -longDesc = u""" -Put kinetic parameters for specific reactions in this file to use as a -training set for generating rate rules to populate this kinetics family. -""" - -# entry( -# index = 1, -# label = "OOX + H + e <=> HOOX", -# degeneracy = 1, -# kinetics = SurfaceChargeTransfer( -# a = 0.5, # charge transfer coeff -# A = (1.0e10, 'm^3/(mol*s)'), # pre-exponential factor -# n = 0, # temperature coeff -# V0 = (0, 'V') # reference potential -# Ea = (40, 'kJ/mol') # activation energy -# Tmin = (200, 'K'), -# Tmax = (3000, 'K'), -# ne = -1, # electron stochiometric coeff -# ), -# shortDesc = u"""Default""", -# longDesc = u""" -# David made it up as example -# """, -# metal = "Pt", -# facet = "111", -# site = "" -# ) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/groups.py deleted file mode 100644 index 6693113ff7..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/groups.py +++ /dev/null @@ -1,78 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Surface_Proton_Electron_Reduction_Bidentate/groups" -shortDesc = u"" -longDesc = u""" - - *1 *6H-*1 - || | - *2 + *4 + *6H+ + *e- <---> *2 -- *4 - || || || | -~*3~ ~*5~ ~*3~ ~*5~ - -The rate, which should be in mol/m2/s, -will be given by k * (mol/m2) * (mol/m3) * 1 -so k should be in (m3/mol/s). -""" - -template(reactants=["Adsorbate1","Adsorbate2","Proton"], products=["Reduced"], ownReverse=False) - -reverse = "Surface_Proton_Electron_Oxidation_Bidentate" - -reactantNum = 3 -productNum = 1 -allowChargedSpecies = True -electrons = -1 - -recipe(actions=[ - ['LOSE_CHARGE', '*6', 1], - ['CHANGE_BOND', '*1', -1, '*2'], - ['FORM_BOND', '*1', 1, '*6'], - ['CHANGE_BOND', '*4', -1, '*5'], - ['FORM_BOND', '*4', 1, '*2'], -]) - - -entry( - index = 1, - label = "Adsorbate1", - group = -""" -1 *1 R!H u0 {2,[D,T]} -2 *2 R!H u0 {1,[D,T]} {3,[S,D]} -3 *3 X u0 {2,[S,D]} -""", - kinetics = None, -) - -entry( - index = 2, - label = "Adsorbate2", - group = -""" -1 *4 R!H u0 {2,[D,T,Q]} -2 *5 X u0 {1,[D,T,Q]} -""", - kinetics = None, -) - -entry( - index = 3, - label = "Proton", - group = -""" -1 *6 H+ u0 p0 c+1 -""", - kinetics = None, -) - -tree( -""" -L1: Adsorbate1 - -L1: Adsorbate2 - -L1: Proton -""" -) \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/rules.py deleted file mode 100644 index 0c3a436d7b..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/rules.py +++ /dev/null @@ -1,26 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Surface_Proton_Electron_Reduction_Beta/rules" -shortDesc = u"" -longDesc = u""" -Surface adsorption of a single radical forming a single bond to the surface site -""" - -entry( - index = 1, - label = "Adsorbate1;Adsorbate2;Proton", - kinetics = SurfaceChargeTransfer( - alpha = 0.25, - A = (2.5e15, 'm^5/(mol^2*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ - n = 0, # temperature coeff, 0 default - V0 = None, # Reference potential - Ea = (50, 'kJ/mol'), # activation energy at the reversible potential - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff - ), - rank = 0, - shortDesc = u"""Default""", - longDesc = u"""""" -) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/training/dictionary.txt b/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/training/dictionary.txt deleted file mode 100644 index 1e25da5418..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/training/dictionary.txt +++ /dev/null @@ -1,11 +0,0 @@ -H -1 *4 H u0 p0 c+1 - -e -1 *5 e u0 p0 c-1 - -HNNX -1 *1 N u0 p1 {2,D} {4,S} -2 *2 N u0 p1 {1,D} {3,S} -3 *3 X u0 p0 {2,S} -4 H u0 p0 {1,S} \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/training/reactions.py deleted file mode 100644 index 266049d9e7..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate/training/reactions.py +++ /dev/null @@ -1,32 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Surface_Proton_Electron_Reduction_Beta/training" -shortDesc = u"Reaction kinetics used to generate rate rules" -longDesc = u""" -Put kinetic parameters for specific reactions in this file to use as a -training set for generating rate rules to populate this kinetics family. -""" - -# entry( -# index = 1, -# label = "HNNX + H + e <=> H2NNX", -# degeneracy = 1, -# kinetics = SurfaceChargeTransfer( -# a = 0.5, # charge transfer coeff -# A = (1.0e10, 'm^3/(mol*s)'), # pre-exponential factor -# n = 0, # temperature coeff -# V0 = (0, 'V') # reference potential -# Ea = (40, 'kJ/mol') # activation energy -# Tmin = (200, 'K'), -# Tmax = (3000, 'K'), -# ne = -1, # electron stochiometric coeff -# ), -# shortDesc = u"""Default""", -# longDesc = u""" -# David made it up as example -# """, -# metal = "Pt", -# facet = "111", -# site = "" -# ) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/groups.py deleted file mode 100644 index ecc66c7301..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/groups.py +++ /dev/null @@ -1,79 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Surface_Proton_Electron_Reduction_Bidentate_Adsorption/groups" -shortDesc = u"" -longDesc = u""" - - *1 - || - *2 *6H - || | - *3 + + *6H+ + *e- <---> *3 == *2 -- *1 - | | | -~*4~ ~*5~ ~*4~ ~*5~ - -The rate, which should be in mol/m2/s, -will be given by k * (mol/m2) * (mol/m3) * 1 -so k should be in (m3/mol/s). -""" - -template(reactants=["Adsorbate1","Adsorbate2","Proton"], products=["Reduced"], ownReverse=False) - -reverse = "Surface_Proton_Electron_Oxidation_Bidentate_Desorption" - -reactantNum = 3 -productNum = 1 -allowChargedSpecies = True -electrons = -1 - -recipe(actions=[ - ['LOSE_CHARGE', '*6', 1], - ['CHANGE_BOND', '*1', -1, '*2'], - ['FORM_BOND', '*2', 1, '*6'], - ['FORM_BOND', '*1', 1, '*5'], -]) - - -entry( - index = 1, - label = "Adsorbate1", - group = -""" -1 *1 R!H u0 {2,D} -2 *2 R!H u0 {1,D} {3,[S,D]} -3 *3 R!H u0 {2,[S,D]} {4,[S,D]} -4 *4 X u0 {3,[S,D]} -""", - kinetics = None, -) - -entry( - index = 2, - label = "Adsorbate2", - group = -""" -2 *5 Xv u0 -""", - kinetics = None, -) - -entry( - index = 3, - label = "Proton", - group = -""" -1 *6 H+ u0 p0 c+1 -""", - kinetics = None, -) - -tree( -""" -L1: Adsorbate1 - -L1: Adsorbate2 - -L1: Proton -""" -) \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/rules.py deleted file mode 100644 index 0c3a436d7b..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/rules.py +++ /dev/null @@ -1,26 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Surface_Proton_Electron_Reduction_Beta/rules" -shortDesc = u"" -longDesc = u""" -Surface adsorption of a single radical forming a single bond to the surface site -""" - -entry( - index = 1, - label = "Adsorbate1;Adsorbate2;Proton", - kinetics = SurfaceChargeTransfer( - alpha = 0.25, - A = (2.5e15, 'm^5/(mol^2*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ - n = 0, # temperature coeff, 0 default - V0 = None, # Reference potential - Ea = (50, 'kJ/mol'), # activation energy at the reversible potential - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff - ), - rank = 0, - shortDesc = u"""Default""", - longDesc = u"""""" -) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/training/dictionary.txt b/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/training/dictionary.txt deleted file mode 100644 index 1e25da5418..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/training/dictionary.txt +++ /dev/null @@ -1,11 +0,0 @@ -H -1 *4 H u0 p0 c+1 - -e -1 *5 e u0 p0 c-1 - -HNNX -1 *1 N u0 p1 {2,D} {4,S} -2 *2 N u0 p1 {1,D} {3,S} -3 *3 X u0 p0 {2,S} -4 H u0 p0 {1,S} \ No newline at end of file diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/training/reactions.py deleted file mode 100644 index 266049d9e7..0000000000 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Bidentate_Adsorption/training/reactions.py +++ /dev/null @@ -1,32 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Surface_Proton_Electron_Reduction_Beta/training" -shortDesc = u"Reaction kinetics used to generate rate rules" -longDesc = u""" -Put kinetic parameters for specific reactions in this file to use as a -training set for generating rate rules to populate this kinetics family. -""" - -# entry( -# index = 1, -# label = "HNNX + H + e <=> H2NNX", -# degeneracy = 1, -# kinetics = SurfaceChargeTransfer( -# a = 0.5, # charge transfer coeff -# A = (1.0e10, 'm^3/(mol*s)'), # pre-exponential factor -# n = 0, # temperature coeff -# V0 = (0, 'V') # reference potential -# Ea = (40, 'kJ/mol') # activation energy -# Tmin = (200, 'K'), -# Tmax = (3000, 'K'), -# ne = -1, # electron stochiometric coeff -# ), -# shortDesc = u"""Default""", -# longDesc = u""" -# David made it up as example -# """, -# metal = "Pt", -# facet = "111", -# site = "" -# ) diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index e31f6d9520..ae3e50700e 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -170,14 +170,3 @@ 'Li_Abstraction', 'R_Addition_MultipleBond_Disprop', } - -electrochem_development = { - #'Surface_Proton_Electron_Reduction_Alpha_Dissociation', - #'Surface_Proton_Electron_Reduction_Alpha_Heyrovsky', - #'Surface_Proton_Electron_Reduction_Alpha_vdW_Heyrovsky', - #'Surface_Proton_Electron_Reduction_Alpha_Dissociation_Heyrovsky', - 'Surface_Proton_Electron_Reduction_Beta_Dissociation_Bidentate', - 'Surface_Proton_Electron_Reduction_Bidentate', - 'Surface_Proton_Electron_Reduction_Bidentate_Adsorption' - # 'Surface_Proton_Electron_Reduction_Beta_Radical', -} From 7d7a61460ceea72818f7123846387f98c52283d0 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Sat, 3 Jun 2023 16:37:36 -0700 Subject: [PATCH 60/81] fix Surface Proton Electron Reduction families --- .../groups.py | 2 +- .../groups.py | 14 ++------------ 2 files changed, 3 insertions(+), 13 deletions(-) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/groups.py index 656846b7f4..a40b561d0a 100644 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/groups.py +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/groups.py @@ -173,7 +173,7 @@ """ 1 *1 N u0 {2,D} {3,S} 2 *2 X u0 {1,D} -3 N u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/groups.py index 8258f5bb7d..94523a59dc 100644 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/groups.py +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/groups.py @@ -9,7 +9,7 @@ || | *2 + *4H+ + *e- ----> *2 | || - ~*3~ ~*3~ + ~*3~ ~*3~ The rate, which should be in mol/m2/s, will be given by k * (mol/m2) * (mol/m3) * 1 @@ -54,16 +54,6 @@ kinetics = None, ) -entry( - index = 3, - label = "Electron", - group = -""" -1 * e u0 p0 c-1 -""", - kinetics = None, -) - entry( index = 4, label = "CRX", @@ -125,4 +115,4 @@ L1: Proton """ -) \ No newline at end of file +) From aee96c0a41837dc53d207929044355f2dc51b2a1 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Sat, 3 Jun 2023 16:38:07 -0700 Subject: [PATCH 61/81] fix LithiumPrimaryKinetics --- .../LithiumPrimaryKinetics/dictionary.txt | 20 ------------------- .../LithiumPrimaryKinetics/reactions.py | 17 +++++++++++++--- 2 files changed, 14 insertions(+), 23 deletions(-) diff --git a/input/kinetics/libraries/LithiumPrimaryKinetics/dictionary.txt b/input/kinetics/libraries/LithiumPrimaryKinetics/dictionary.txt index 3bca15fb7a..b612798fdd 100644 --- a/input/kinetics/libraries/LithiumPrimaryKinetics/dictionary.txt +++ b/input/kinetics/libraries/LithiumPrimaryKinetics/dictionary.txt @@ -12,20 +12,6 @@ multiplicity 2 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} -[Li]OC[=O]OC[CH2] -multiplicity 2 -1 O u0 p2 c0 {4,S} {6,S} -2 O u0 p2 c0 {6,S} {7,S} -3 O u0 p2 c0 {6,D} -4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -5 C u1 p0 c0 {4,S} {10,S} {11,S} -6 C u0 p0 c0 {1,S} {2,S} {3,D} -7 Li u0 p0 c0 {2,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} - [Li]OCCO[C]=O multiplicity 2 1 O u0 p2 c0 {4,S} {6,S} @@ -272,12 +258,6 @@ multiplicity 2 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {5,S} -O=C -1 O u0 p2 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} - N=CCN[CH2] multiplicity 2 1 N u0 p1 c0 {3,S} {5,S} {8,S} diff --git a/input/kinetics/libraries/LithiumPrimaryKinetics/reactions.py b/input/kinetics/libraries/LithiumPrimaryKinetics/reactions.py index e87e9eab0b..8ac610bb1a 100644 --- a/input/kinetics/libraries/LithiumPrimaryKinetics/reactions.py +++ b/input/kinetics/libraries/LithiumPrimaryKinetics/reactions.py @@ -9,7 +9,7 @@ autoGenerated=False entry( index = 0, - label = "[Li]O[C]1OCCO1 <=> [Li]OC[=O]OC[CH2]", + label = "[Li]O[C]1OCCO1 <=> [Li]OC(=O)OC[CH2]", degeneracy = 1.0, kinetics = Arrhenius(A=(4.99833e+12,'s^-1'), n=0.39066, Ea=(59.4863,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.140536907525525,B=1.0466026029403899,E=-0.4141994326786929,L=4.770587031445122,A=0.9093778018261982,comment='')), longDesc = @@ -460,7 +460,7 @@ entry( index = 11, - label = "O=CCC[O] + [Li] <=> O=C + [Li]OC=C", + label = "O=CCC[O] + [Li] <=> C=O + [Li]OC=C", degeneracy = 1.0, kinetics = Arrhenius(A=(1.74272e+07,'cm^3/(mol*s)'), n=2.05933, Ea=(-27.3358,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.2490249849978214,B=2.6960753668589854,E=2.1706425235190108,L=14.985510873166351,A=0.7334126588566799,comment='')), longDesc = @@ -819,6 +819,7 @@ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] MAE error: 1071.2824706634553 J/mol """, +allow_max_rate_violation=True, ) entry( @@ -852,6 +853,7 @@ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] MAE error: 2114.547977695349 J/mol """, +allow_max_rate_violation=True, ) entry( @@ -886,6 +888,7 @@ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] MAE error: 1435.1628987975923 J/mol """, +allow_max_rate_violation=True, ) entry( @@ -923,6 +926,7 @@ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] MAE error: 1321.823066484516 J/mol """, +allow_max_rate_violation=True, ) entry( @@ -959,6 +963,7 @@ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] MAE error: 2046.4105178239631 J/mol """, +allow_max_rate_violation=True, ) entry( @@ -996,6 +1001,7 @@ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] MAE error: 4708.787281816518 J/mol """, +allow_max_rate_violation=True, ) entry( @@ -1115,6 +1121,7 @@ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] MAE error: 2191.6345368658176 J/mol """, +allow_max_rate_violation=True, ) entry( @@ -1234,6 +1241,7 @@ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] MAE error: 3733.7594052313543 J/mol """, +allow_max_rate_violation=True, ) entry( @@ -1275,6 +1283,7 @@ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] MAE error: 1260.011897897355 J/mol """, +allow_max_rate_violation=True, ) entry( @@ -1561,6 +1570,7 @@ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] MAE error: 2167.4878926153538 J/mol """, +allow_max_rate_violation=True, ) entry( @@ -1855,7 +1865,7 @@ entry( index = 46, - label = "[Li]O[Li] + O=C <=> [Li]OCO[Li]", + label = "[Li]O[Li] + C=O <=> [Li]OCO[Li]", degeneracy = 1.0, kinetics = Arrhenius(A=(60668.5,'cm^3/(mol*s)'), n=2.48558, Ea=(-44.9325,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-6.237601960913579,B=9.474105452618263,E=1.6329134231750524,L=15.17499274807221,A=3.5783211118513525,comment='')), longDesc = @@ -2189,6 +2199,7 @@ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] MAE error: 1463.7250120069011 J/mol """, +allow_max_rate_violation=True, ) entry( From bce2c5158e4548971e9cbb027fb14b267e6bb6d2 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Sat, 3 Jun 2023 16:37:55 -0700 Subject: [PATCH 62/81] fix LithiumPrimaryChargedKinetics --- .../libraries/LithiumPrimaryChargedKinetics/dictionary.txt | 6 ------ .../libraries/LithiumPrimaryChargedKinetics/reactions.py | 2 +- 2 files changed, 1 insertion(+), 7 deletions(-) diff --git a/input/kinetics/libraries/LithiumPrimaryChargedKinetics/dictionary.txt b/input/kinetics/libraries/LithiumPrimaryChargedKinetics/dictionary.txt index 67a64421d7..5c272522ca 100644 --- a/input/kinetics/libraries/LithiumPrimaryChargedKinetics/dictionary.txt +++ b/input/kinetics/libraries/LithiumPrimaryChargedKinetics/dictionary.txt @@ -102,12 +102,6 @@ multiplicity 2 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {5,S} -O=C -1 O u0 p2 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} - [Li]OC=C 1 O u0 p2 c0 {2,S} {4,S} 2 C u0 p0 c0 {1,S} {3,D} {5,S} diff --git a/input/kinetics/libraries/LithiumPrimaryChargedKinetics/reactions.py b/input/kinetics/libraries/LithiumPrimaryChargedKinetics/reactions.py index 7bc1236962..e1c88df00b 100644 --- a/input/kinetics/libraries/LithiumPrimaryChargedKinetics/reactions.py +++ b/input/kinetics/libraries/LithiumPrimaryChargedKinetics/reactions.py @@ -37,7 +37,7 @@ entry( index = 4, - label = "O=CCC[O] + [Lip] <=> O=C + [Li]OC=C", + label = "O=CCC[O] + [Lip] <=> C=O + [Li]OC=C", degeneracy = 1.0, kinetics = ArrheniusChargeTransfer(A=(1.74272e+07,'cm^3/(mol*s)'), n=2.05933, Ea=(-27.3358,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.2490249849978214,B=2.6960753668589854,E=2.1706425235190108,L=14.985510873166351,A=0.7334126588566799,comment='')), ) From 675011460f91c775d57242188e9fc56598fea458 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Sat, 3 Jun 2023 19:17:52 -0700 Subject: [PATCH 63/81] fix LithiumPrimaryKinetics2 --- .../LithiumPrimaryKinetics2/dictionary.txt | 37 ---------- .../LithiumPrimaryKinetics2/reactions.py | 69 +++++++++---------- 2 files changed, 34 insertions(+), 72 deletions(-) diff --git a/input/kinetics/libraries/LithiumPrimaryKinetics2/dictionary.txt b/input/kinetics/libraries/LithiumPrimaryKinetics2/dictionary.txt index 2ee56d9ed1..ad683e0fde 100644 --- a/input/kinetics/libraries/LithiumPrimaryKinetics2/dictionary.txt +++ b/input/kinetics/libraries/LithiumPrimaryKinetics2/dictionary.txt @@ -82,20 +82,6 @@ multiplicity 2 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} -[Li]OC[=O]OC[CH2] -multiplicity 2 -1 O u0 p2 c0 {4,S} {6,S} -2 O u0 p2 c0 {6,S} {7,S} -3 O u0 p2 c0 {6,D} -4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -5 C u1 p0 c0 {4,S} {10,S} {11,S} -6 C u0 p0 c0 {1,S} {2,S} {3,D} -7 Li u0 p0 c0 {2,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} - [Li]OC[=O]OCCO[C]1OCCO1 multiplicity 2 1 O u0 p2 c0 {8,S} {11,S} @@ -120,20 +106,6 @@ multiplicity 2 20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {10,S} -[Li]OC[=O]OCC[Li] -1 O u0 p2 c0 {4,S} {6,S} -2 O u0 p2 c0 {6,S} {8,S} -3 O u0 p2 c0 {6,D} -4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -5 C u0 p0 c0 {4,S} {7,S} {11,S} {12,S} -6 C u0 p0 c0 {1,S} {2,S} {3,D} -7 Li u0 p0 c0 {5,S} -8 Li u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} - [Li]OC[=O]OCCC1[O[Li]]OCCO1 1 O u0 p2 c0 {7,S} {10,S} 2 O u0 p2 c0 {7,S} {11,S} @@ -334,14 +306,6 @@ multiplicity 2 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -[Li]OC[=O]O[Li] -1 O u0 p2 c0 {4,S} {5,S} -2 O u0 p2 c0 {4,S} {6,S} -3 O u0 p2 c0 {4,D} -4 C u0 p0 c0 {1,S} {2,S} {3,D} -5 Li u0 p0 c0 {1,S} -6 Li u0 p0 c0 {2,S} - [Li]OC(=O)OCC[Li] 1 O u0 p2 c0 {4,S} {6,S} 2 O u0 p2 c0 {6,S} {8,S} @@ -423,4 +387,3 @@ N=C 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} - diff --git a/input/kinetics/libraries/LithiumPrimaryKinetics2/reactions.py b/input/kinetics/libraries/LithiumPrimaryKinetics2/reactions.py index ea986a8a16..6efe9748b3 100644 --- a/input/kinetics/libraries/LithiumPrimaryKinetics2/reactions.py +++ b/input/kinetics/libraries/LithiumPrimaryKinetics2/reactions.py @@ -12,7 +12,7 @@ label = "O=C1OCCO1 + [Li] <=> [Li]OC(=O)OC[CH2]", degeneracy = 1.0, kinetics = Arrhenius(A=(6.40229e+07,'cm^3/(mol*s)'), n=2.08453, Ea=(2.45304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), - longDesc = + longDesc = """ TS method summary for TS1 in O=C1OCCO1 + [Li] <=> [Li]OC(=O)OC[CH2]: @@ -45,7 +45,7 @@ label = "[Li]OC1OCC1 <=> O=CCCO[Li]", degeneracy = 1.0, kinetics = Arrhenius(A=(6.68965e+12,'s^-1'), n=-0.134733, Ea=(38.4756,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), - longDesc = + longDesc = """ TS method summary for TS4 in [Li]OC1OCC1 <=> O=CCCO[Li]: @@ -80,7 +80,7 @@ label = "[Li]O[C]1OCCO1 <=> O=[C]OCCO[Li]", degeneracy = 1.0, kinetics = Arrhenius(A=(2.97927e+12,'s^-1'), n=0.00494054, Ea=(1.80157,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), - longDesc = + longDesc = """ TS method summary for TS1 in [Li]O[C]1OCCO1 <=> O=[C]OCCO[Li]: @@ -110,10 +110,10 @@ entry( index = 3, - label = "O=C1OCCO1 + [Li]OC[=O]OC[CH2] <=> [Li]OC[=O]OCCO[C]1OCCO1", + label = "O=C1OCCO1 + [Li]OC(=O)OC[CH2] <=> [Li]OC[=O]OCCO[C]1OCCO1", degeneracy = 1.0, kinetics = Arrhenius(A=(0.00568213,'cm^3/(mol*s)'), n=3.08997, Ea=(92.7056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), - longDesc = + longDesc = """ TS method summary for TS2 in O=C1OCCO1 + [Li]OC[=O]OC[CH2] <=> [Li]OC[=O]OCCO[C]1OCCO1: @@ -146,11 +146,11 @@ H 2.03853228 -2.45935310 -1.24367327 1D rotors: -* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: -* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: -* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 7], invalidation reason: -* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 12], invalidation reason: -* Invalidated! pivots: [7, 12], dihedral: [6, 7, 12, 13], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 7], invalidation reason: +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 12], invalidation reason: +* Invalidated! pivots: [7, 12], dihedral: [6, 7, 12, 13], invalidation reason: * Invalidated! pivots: [12, 13], dihedral: [7, 12, 13, 14], invalidation reason: ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp """, @@ -158,10 +158,10 @@ entry( index = 4, - label = "[Li]OC[=O]OCC[Li] + O=C1OCCO1 <=> [Li]OC[=O]OCCC1[O[Li]]OCCO1", + label = "[Li]OC(=O)OCC[Li] + O=C1OCCO1 <=> [Li]OC[=O]OCCC1[O[Li]]OCCO1", degeneracy = 1.0, kinetics = Arrhenius(A=(2.21675,'cm^3/(mol*s)'), n=2.94197, Ea=(-82.2275,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), - longDesc = + longDesc = """ TS method summary for TS4 in [Li]OC[=O]OCC[Li] + O=C1OCCO1 <=> [Li]OC[=O]OCCC1[O[Li]]OCCO1: @@ -195,10 +195,10 @@ H -1.80327947 -1.91854114 -0.38464998 1D rotors: -* Invalidated! pivots: [2, 3], dihedral: [9, 2, 3, 4], invalidation reason: -* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: -* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: -* Invalidated! pivots: [5, 7], dihedral: [4, 5, 7, 8], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [9, 2, 3, 4], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [5, 7], dihedral: [4, 5, 7, 8], invalidation reason: * Invalidated! pivots: [13, 14], dihedral: [1, 13, 14, 15], invalidation reason: ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp """, @@ -209,7 +209,7 @@ label = "COCCOC + [Li] <=> [Li]OCCOC + [CH3]", degeneracy = 1.0, kinetics = Arrhenius(A=(62816.3,'cm^3/(mol*s)'), n=2.80799, Ea=(51.0438,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), - longDesc = + longDesc = """ TS method summary for TS8 in COCCOC + [Li] <=> [Li]OCCOC + [CH3]: @@ -251,7 +251,7 @@ label = "O=C1OCC[F]O1 + [Li] <=> O=C1OC[CH]O1 + [Li]F", degeneracy = 1.0, kinetics = Arrhenius(A=(5.84579e+07,'cm^3/(mol*s)'), n=2.04554, Ea=(28.3364,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), - longDesc = + longDesc = """ TS method summary for TS11 in O=C1OCC[F]O1 + [Li] <=> O=C1OC[CH]O1 + [Li]F: @@ -284,7 +284,7 @@ label = "C=C + [Li] <=> [Li]C[CH2]", degeneracy = 1.0, kinetics = Arrhenius(A=(2.10799e+08,'cm^3/(mol*s)'), n=1.74038, Ea=(37.7145,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), - longDesc = + longDesc = """ TS method summary for TS12 in C=C + [Li] <=> [Li]C[CH2]: @@ -313,7 +313,7 @@ label = "[Li]O[O] + CCC <=> [Li]OO + C[CH]C", degeneracy = 1.0, kinetics = Arrhenius(A=(0.0384704,'cm^3/(mol*s)'), n=4.42153, Ea=(115.231,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), - longDesc = + longDesc = """ TS method summary for TS15 in [Li]O[O] + CCC <=> [Li]OO + C[CH]C: @@ -351,7 +351,7 @@ label = "[Li]O[O] + CC <=> [Li]OO + C[CH2]", degeneracy = 1.0, kinetics = Arrhenius(A=(0.023197,'cm^3/(mol*s)'), n=4.65665, Ea=(125.28,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), - longDesc = + longDesc = """ TS method summary for TS16 in [Li]O[O] + CC <=> [Li]OO + C[CH2]: @@ -385,7 +385,7 @@ label = "[Li]O[O] + CC[C]C <=> [Li]OO + C[C][C]C", degeneracy = 1.0, kinetics = Arrhenius(A=(0.19477,'cm^3/(mol*s)'), n=4.27128, Ea=(104.632,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), - longDesc = + longDesc = """ TS method summary for TS17 in [Li]O[O] + CC[C]C <=> [Li]OO + C[C][C]C: @@ -424,10 +424,10 @@ entry( index = 11, - label = "[Li]O[C]1OCCO1 + [Li] <=> C=C + [Li]OC[=O]O[Li]", + label = "[Li]O[C]1OCCO1 + [Li] <=> C=C + [Li]OC(=O)O[Li]", degeneracy = 1.0, kinetics = Arrhenius(A=(265439,'cm^3/(mol*s)'), n=1.96819, Ea=(-156.013,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), - longDesc = + longDesc = """ TS method summary for TS19 in [Li]O[C]1OCCO1 + [Li] <=> C=C + [Li]OC[=O]O[Li]: @@ -461,7 +461,7 @@ label = "[Li]OC(=O)OCC[Li] <=> C=C + [Li]OC(=O)O[Li]", degeneracy = 1.0, kinetics = Arrhenius(A=(9.75697e+10,'s^-1'), n=0.20961, Ea=(-32.9662,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), - longDesc = + longDesc = """ TS method summary for TS1 in [Li]OC(=O)OCC[Li] <=> C=C + [Li]OC(=O)O[Li]: @@ -485,9 +485,9 @@ Li -2.49325448 -1.14082524 -0.15038278 1D rotors: -* Invalidated! pivots: [3, 9], dihedral: [2, 3, 9, 12], invalidation reason: -* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: -* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [3, 9], dihedral: [2, 3, 9, 12], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: * Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp """, @@ -498,7 +498,7 @@ label = "O=CCOC[Li] <=> O=C + [Li]OC=C", degeneracy = 1.0, kinetics = Arrhenius(A=(2.61629e+10,'s^-1'), n=0.571031, Ea=(48.5744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), - longDesc = + longDesc = """ TS method summary for TS2 in O=CCOC[Li] <=> O=C + [Li]OC=C: @@ -521,8 +521,8 @@ H -0.25873063 2.12146356 0.23345536 1D rotors: -* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: -* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: * Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp """, @@ -533,7 +533,7 @@ label = "N=CCNC[Li] <=> N=C + [Li]NC=C", degeneracy = 1.0, kinetics = Arrhenius(A=(4.58931e+10,'s^-1'), n=0.578655, Ea=(18.0231,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), - longDesc = + longDesc = """ TS method summary for TS3 in N=CCNC[Li] <=> N=C + [Li]NC=C: Methods that successfully generated a TS guess: @@ -559,10 +559,9 @@ H 1.14454041 0.94268226 1.13275931 1D rotors: -* Invalidated! pivots: [1, 5], dihedral: [6, 1, 5, 3], invalidation reason: -* Invalidated! pivots: [2, 3], dihedral: [4, 2, 3, 5], invalidation reason: +* Invalidated! pivots: [1, 5], dihedral: [6, 1, 5, 3], invalidation reason: +* Invalidated! pivots: [2, 3], dihedral: [4, 2, 3, 5], invalidation reason: * Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 1], invalidation reason: ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp """, ) - From 5abda209c6632b27a754bd1c4d33dd99197f340a Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Sat, 3 Jun 2023 16:39:18 -0700 Subject: [PATCH 64/81] fix O2d-S6dd group --- input/thermo/groups/group.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/input/thermo/groups/group.py b/input/thermo/groups/group.py index 57f87d7d3a..21c59941e2 100644 --- a/input/thermo/groups/group.py +++ b/input/thermo/groups/group.py @@ -60462,8 +60462,8 @@ label = "O2d-S6dd", group = """ -1 S6dd u0 p0 c0 {2,S} -2 * O2s u0 p2 c0 {1,S} +1 S6dd u0 p0 c0 {2,D} +2 * O2d u0 p2 c0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -62778,6 +62778,7 @@ L4: O2d-Cd L4: O2d-O2d L4: O2d-Sd + L5: O2d-S6dd L4: O2d-N3d L4: O2d-N5dc L3: O2s From 0bc65dba9a3ebbb27a1490004a769f388ba17de3 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Sat, 3 Jun 2023 16:39:46 -0700 Subject: [PATCH 65/81] fix CsOOOring group --- input/thermo/groups/radical.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/input/thermo/groups/radical.py b/input/thermo/groups/radical.py index c15df76511..a0cc0d9df4 100644 --- a/input/thermo/groups/radical.py +++ b/input/thermo/groups/radical.py @@ -54707,7 +54707,7 @@ label = "CsOOOring", group = """ -1 * C u1 p0 c0 r1 {2,S} {3,S} {4,S} +1 * Cs u1 p0 c0 r1 {2,S} {3,S} {4,S} 2 O u0 p2 c0 {1,S} 3 O u0 p2 c0 {1,S} 4 O u0 p2 c0 {1,S} From 4c3faffdff0bc9adf89afcec506310aa95ae6e1c Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Sat, 9 Mar 2024 18:21:21 -0800 Subject: [PATCH 66/81] add training reactions for Cation_R_Recombination --- .../training/dictionary.txt | 77 +++++++++++++++++++ .../training/reactions.py | 64 ++++++++++++++- 2 files changed, 139 insertions(+), 2 deletions(-) diff --git a/input/kinetics/families/Cation_R_Recombination/training/dictionary.txt b/input/kinetics/families/Cation_R_Recombination/training/dictionary.txt index e69de29bb2..d1060d8577 100644 --- a/input/kinetics/families/Cation_R_Recombination/training/dictionary.txt +++ b/input/kinetics/families/Cation_R_Recombination/training/dictionary.txt @@ -0,0 +1,77 @@ +NH2 +multiplicity 2 +1 *2 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +Li +1 *1 Li u0 p0 c+1 + +NH2Li +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 Li u0 p0 c0 {1,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C2H5Li +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 Li u0 p0 c0 {2,S} + +CH3 +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH3Li +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 Li u0 p0 c0 {1,S} + +CH3NH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 N u1 p1 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CH3NHLi +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 Li u0 p0 c0 {2,S} + +SH +multiplicity 2 +1 *2 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +SHLi +1 *2 S u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 Li u0 p0 c0 {1,S} + diff --git a/input/kinetics/families/Cation_R_Recombination/training/reactions.py b/input/kinetics/families/Cation_R_Recombination/training/reactions.py index 540aadc864..8a1fcec8cd 100644 --- a/input/kinetics/families/Cation_R_Recombination/training/reactions.py +++ b/input/kinetics/families/Cation_R_Recombination/training/reactions.py @@ -2,8 +2,68 @@ # encoding: utf-8 name = "Cation_R_Recombination/training" -shortDesc = u"Reaction kinetics used to generate rate rules" -longDesc = u""" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ Put kinetic parameters for specific reactions in this file to use as a training set for generating rate rules to populate this kinetics family. """ +entry( + index = 0, + label = "NH2 + Li <=> NH2Li", + degeneracy = 1.0, + kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[21824.5,-0.0341626,-0.0013254,4.92966e-07], beta=(1.2e+10,'m^-1'), wr=(0,'J/mol'), wp=(0,'J/mol'), lmbd_o=(0,'J/mol')), + rank = 3, + longDesc = +""" +Calculated using a geometric mean with the four point method at ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp +""", +) + +entry( + index = 1, + label = "C2H5 + Li <=> C2H5Li", + degeneracy = 1.0, + kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[51072.9,0.770449,0.00461441,-2.38037e-06], beta=(1.2e+10,'m^-1'), wr=(0,'J/mol'), wp=(0,'J/mol'), lmbd_o=(0,'J/mol')), + rank = 3, + longDesc = +""" +Calculated using a geometric mean with the four point method at ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp +""", +) + +entry( + index = 2, + label = "CH3 + Li <=> CH3Li", + degeneracy = 1.0, + kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[51902.4,-1.10249,-0.00813508,3.26585e-06], beta=(1.2e+10,'m^-1'), wr=(0,'J/mol'), wp=(0,'J/mol'), lmbd_o=(0,'J/mol')), + rank = 3, + longDesc = +""" +Calculated using a geometric mean with the four point method at ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp +""", +) + +entry( + index = 3, + label = "CH3NH + Li <=> CH3NHLi", + degeneracy = 1.0, + kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[22140,-3.52755,-0.00528491,2.76922e-06], beta=(1.2e+10,'m^-1'), wr=(0,'J/mol'), wp=(0,'J/mol'), lmbd_o=(0,'J/mol')), + rank = 3, + longDesc = +""" +Calculated using a geometric mean with the four point method at ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp +""", +) + +entry( + index = 4, + label = "SH + Li <=> SHLi", + degeneracy = 1.0, + kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[20364.7,0.177444,-0.000702861,-3.39533e-08], beta=(1.2e+10,'m^-1'), wr=(0,'J/mol'), wp=(0,'J/mol'), lmbd_o=(0,'J/mol')), + rank = 3, + longDesc = +""" +Calculated using a geometric mean with the four point method at ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp +""", +) + From b23abeb0c0cbc359f1dd12322c453265dc0ab9a2 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Sat, 9 Mar 2024 18:21:39 -0800 Subject: [PATCH 67/81] train Cation_R_Recombination --- .../families/Cation_R_Recombination/groups.py | 87 ++++++++++++++--- .../families/Cation_R_Recombination/rules.py | 95 ++++++++++++++++--- 2 files changed, 157 insertions(+), 25 deletions(-) diff --git a/input/kinetics/families/Cation_R_Recombination/groups.py b/input/kinetics/families/Cation_R_Recombination/groups.py index c4fba4d0b0..e1fef9411e 100644 --- a/input/kinetics/families/Cation_R_Recombination/groups.py +++ b/input/kinetics/families/Cation_R_Recombination/groups.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Cation_R_Recombination/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ @@ -19,6 +19,7 @@ autoGenerated = True allowChargedSpecies = True + electrons = -1 recipe(actions=[ @@ -30,31 +31,91 @@ entry( index = 0, label = "Root", - group = + group = """ 1 *1 Li+ u0 p0 c+1 -2 *2 R u1 +2 *2 R u1 """, kinetics = None, ) +entry( + index = 1, + label = "Root_2R->C", + group = +""" +1 *1 Li+ u0 p0 c+1 +2 *2 C u1 +""", + kinetics = None, +) +entry( + index = 2, + label = "Root_2R->C_Ext-2C-R", + group = +""" +1 *1 Li+ u0 p0 c+1 +2 *2 C u1 {3,[S,D,T,B,Q]} +3 R!H ux {2,[S,D,T,B,Q]} +""", + kinetics = None, +) -tree( +entry( + index = 3, + label = "Root_N-2R->C", + group = """ -L1: Root +1 *1 Li+ u0 p0 c+1 +2 *2 [S,F,I,O,Br,Si,P,Li,H,Cl,N] u1 +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_N-2R->C_Ext-2BrClFHILiNOPSSi-R", + group = """ +1 *1 Li+ u0 p0 c+1 +2 *2 [S,F,I,O,Br,Si,P,Li,H,Cl,N] u1 {3,[S,D,T,B,Q]} +3 R!H ux {2,[S,D,T,B,Q]} +""", + kinetics = None, ) -forbidden( - label = "Cl", - group = +entry( + index = 5, + label = "Root_N-2R->C_2BrClFHILiNOPSSi->S", + group = """ -1 * Cl u1 +1 *1 Li+ u0 p0 c+1 +2 *2 S u1 """, - shortDesc = u"""""", - longDesc = -u""" + kinetics = None, +) +entry( + index = 6, + label = "Root_N-2R->C_N-2BrClFHILiNOPSSi->S", + group = +""" +1 *1 Li+ u0 p0 c+1 +2 *2 N u1 """, + kinetics = None, ) + +tree( +""" +L1: Root + L2: Root_2R->C + L3: Root_2R->C_Ext-2C-R + L2: Root_N-2R->C + L3: Root_N-2R->C_Ext-2BrClFHILiNOPSSi-R + L3: Root_N-2R->C_2BrClFHILiNOPSSi->S + L3: Root_N-2R->C_N-2BrClFHILiNOPSSi->S +""" +) + diff --git a/input/kinetics/families/Cation_R_Recombination/rules.py b/input/kinetics/families/Cation_R_Recombination/rules.py index 28ab25d982..8d5d60ed2b 100644 --- a/input/kinetics/families/Cation_R_Recombination/rules.py +++ b/input/kinetics/families/Cation_R_Recombination/rules.py @@ -2,20 +2,91 @@ # encoding: utf-8 name = "Cation_R_Recombination/rules" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ + """ entry( - index = 0, + index = 1, label = "Root", - kinetics = ArrheniusChargeTransferBM(A=(7.25239e+06,'m^3/(mol*s)'), n=0.211611, w0=(159759,'J/mol'), E0=(7480.68,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0396322771044, var=5.01691061618, Tref=1000.0, N=145, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root - Total Standard Deviation in ln(k): 4.58987665919"""), - rank = 0, - shortDesc = u"""BM rule fitted to 2 training reactions at node Root -Total Standard Deviation in ln(k): 4.58987665919""", - longDesc = -u""" -BM rule fitted to 2 training reactions at node Root -Total Standard Deviation in ln(k): 4.58987665919 + kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[33460.9,-0.743262,-0.00216677,8.22742e-07], beta=(1.2e+10,'1/m'), wr=(0,'kJ/mol'), wp=(0,'kJ/mol'), lmbd_o=(0,'J/mol'), comment="""Marcus rule fitted to 5 training reactions at node Root"""), + rank = 11, + shortDesc = """Marcus rule fitted to 5 training reactions at node Root""", + longDesc = +""" +Marcus rule fitted to 5 training reactions at node Root +""", +) + +entry( + index = 2, + label = "Root_2R->C", + kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[51487.7,-0.166019,-0.00176034,4.42738e-07], beta=(1.2e+10,'1/m'), wr=(0,'kJ/mol'), wp=(0,'kJ/mol'), lmbd_o=(0,'J/mol'), comment="""Marcus rule fitted to 2 training reactions at node Root_2R->C"""), + rank = 11, + shortDesc = """Marcus rule fitted to 2 training reactions at node Root_2R->C""", + longDesc = +""" +Marcus rule fitted to 2 training reactions at node Root_2R->C +""", +) + +entry( + index = 3, + label = "Root_N-2R->C", + kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[21443.1,-1.12809,-0.00243772,1.07608e-06], beta=(1.2e+10,'1/m'), wr=(0,'kJ/mol'), wp=(0,'kJ/mol'), lmbd_o=(0,'J/mol'), comment="""Marcus rule fitted to 3 training reactions at node Root_N-2R->C"""), + rank = 11, + shortDesc = """Marcus rule fitted to 3 training reactions at node Root_N-2R->C""", + longDesc = +""" +Marcus rule fitted to 3 training reactions at node Root_N-2R->C +""", +) + +entry( + index = 4, + label = "Root_2R->C_Ext-2C-R", + kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[51072.9,0.770449,0.00461441,-2.38037e-06], beta=(1.2e+10,'1/m'), wr=(0,'kJ/mol'), wp=(0,'kJ/mol'), lmbd_o=(0,'J/mol'), comment="""Marcus rule fitted to 1 training reactions at node Root_2R->C_Ext-2C-R"""), + rank = 11, + shortDesc = """Marcus rule fitted to 1 training reactions at node Root_2R->C_Ext-2C-R""", + longDesc = +""" +Marcus rule fitted to 1 training reactions at node Root_2R->C_Ext-2C-R """, ) + +entry( + index = 5, + label = "Root_N-2R->C_Ext-2BrClFHILiNOPSSi-R", + kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[22140,-3.52755,-0.00528491,2.76922e-06], beta=(1.2e+10,'1/m'), wr=(0,'kJ/mol'), wp=(0,'kJ/mol'), lmbd_o=(0,'J/mol'), comment="""Marcus rule fitted to 1 training reactions at node Root_N-2R->C_Ext-2BrClFHILiNOPSSi-R"""), + rank = 11, + shortDesc = """Marcus rule fitted to 1 training reactions at node Root_N-2R->C_Ext-2BrClFHILiNOPSSi-R""", + longDesc = +""" +Marcus rule fitted to 1 training reactions at node Root_N-2R->C_Ext-2BrClFHILiNOPSSi-R +""", +) + +entry( + index = 6, + label = "Root_N-2R->C_2BrClFHILiNOPSSi->S", + kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[20364.7,0.177444,-0.000702861,-3.39533e-08], beta=(1.2e+10,'1/m'), wr=(0,'kJ/mol'), wp=(0,'kJ/mol'), lmbd_o=(0,'J/mol'), comment="""Marcus rule fitted to 1 training reactions at node Root_N-2R->C_2BrClFHILiNOPSSi->S"""), + rank = 11, + shortDesc = """Marcus rule fitted to 1 training reactions at node Root_N-2R->C_2BrClFHILiNOPSSi->S""", + longDesc = +""" +Marcus rule fitted to 1 training reactions at node Root_N-2R->C_2BrClFHILiNOPSSi->S +""", +) + +entry( + index = 7, + label = "Root_N-2R->C_N-2BrClFHILiNOPSSi->S", + kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[21824.5,-0.0341626,-0.0013254,4.92966e-07], beta=(1.2e+10,'1/m'), wr=(0,'kJ/mol'), wp=(0,'kJ/mol'), lmbd_o=(0,'J/mol'), comment="""Marcus rule fitted to 1 training reactions at node Root_N-2R->C_N-2BrClFHILiNOPSSi->S"""), + rank = 11, + shortDesc = """Marcus rule fitted to 1 training reactions at node Root_N-2R->C_N-2BrClFHILiNOPSSi->S""", + longDesc = +""" +Marcus rule fitted to 1 training reactions at node Root_N-2R->C_N-2BrClFHILiNOPSSi->S +""", +) + From 4f09b7a3e7d4dc97ec8774e348c6981a4a699884 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Sat, 9 Mar 2024 18:23:40 -0800 Subject: [PATCH 68/81] train R_Addition_MultipleBond_Disprop --- .../R_Addition_MultipleBond_Disprop/groups.py | 284 ++---------------- .../R_Addition_MultipleBond_Disprop/rules.py | 253 +--------------- 2 files changed, 38 insertions(+), 499 deletions(-) diff --git a/input/kinetics/families/R_Addition_MultipleBond_Disprop/groups.py b/input/kinetics/families/R_Addition_MultipleBond_Disprop/groups.py index 055389ce54..3646985756 100644 --- a/input/kinetics/families/R_Addition_MultipleBond_Disprop/groups.py +++ b/input/kinetics/families/R_Addition_MultipleBond_Disprop/groups.py @@ -48,263 +48,27 @@ label = "Root_6R->C", group = """ -1 *4 R!H u0 {2,[S,D]} {3,S} -2 *2 C u0 {1,[S,D]} {4,[D,T,B]} -3 *5 C u0 {1,S} {5,[S,D]} -4 *1 O u0 {2,[D,T,B]} -5 *6 C u1 {3,[S,D]} -6 *3 C u1 -""", - kinetics = None, -) - -entry( - index = 2, - label = "Root_6R->C_1R!H->O", - group = -""" -1 *4 O u0 {2,S} {3,S} -2 *2 C u0 {1,S} {4,[D,T,B]} -3 *5 C u0 {1,S} {5,S} -4 *1 O u0 {2,[D,T,B]} -5 *6 C u1 {3,S} -6 *3 C u1 -""", - kinetics = None, -) - -entry( - index = 3, - label = "Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_8R!H->C", - group = -""" 1 *4 O u0 r0 {2,S} {3,S} -2 *2 C u0 r0 {1,S} {4,[D,T,B]} {7,[S,D,T,B,Q]} +2 *2 C u0 r0 {1,S} {4,D} 3 *5 C u0 r0 {1,S} {5,S} -4 *1 O u0 r0 {2,[D,T,B]} +4 *1 O u0 r0 {2,D} 5 *6 C u1 r0 {3,S} 6 *3 C u1 r0 -7 O ux {2,[S,D,T,B,Q]} {8,S} -8 C u0 r0 {7,S} """, kinetics = None, ) entry( - index = 4, - label = "Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_N-8R!H->C", - group = -""" -1 *4 O u0 r0 {2,S} {3,S} -2 *2 C u0 r0 {1,S} {4,[D,T,B]} {7,[S,D,T,B,Q]} -3 *5 C u0 r0 {1,S} {5,S} -4 *1 O u0 r0 {2,[D,T,B]} -5 *6 C u1 r0 {3,S} -6 *3 C u1 r0 -7 O ux {2,[S,D,T,B,Q]} {8,S} -8 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {7,S} -""", - kinetics = None, -) - -entry( - index = 5, - label = "Root_6R->C_N-1R!H->O", - group = -""" -1 *4 C u0 {2,[S,D]} {3,S} -2 *2 C u0 {1,[S,D]} {4,D} -3 *5 C u0 {1,S} {5,[S,D]} -4 *1 O u0 {2,D} -5 *6 C u1 {3,[S,D]} -6 *3 C u1 -""", - kinetics = None, -) - -entry( - index = 6, + index = 2, label = "Root_N-6R->C", group = """ -1 *4 R!H u0 {2,[S,D]} {3,S} -2 *2 R!H u0 {1,[S,D]} {4,[D,T,B]} -3 *5 R!H u0 {1,S} {5,[S,D]} -4 *1 R!H u0 {2,[D,T,B]} -5 *6 R!H u1 {3,[S,D]} -6 *3 Li u1 -""", - kinetics = None, -) - -entry( - index = 7, - label = "Root_N-6R->C_5R!H->O", - group = -""" -1 *4 R!H u0 {2,[S,D]} {3,S} -2 *2 R!H u0 {1,[S,D]} {4,[D,T,B]} -3 *5 R!H u0 {1,S} {5,[S,D]} -4 *1 R!H u0 {2,[D,T,B]} -5 *6 O u1 {3,[S,D]} -6 *3 Li u1 -""", - kinetics = None, -) - -entry( - index = 8, - label = "Root_N-6R->C_N-5R!H->O", - group = -""" -1 *4 R!H u0 {2,[S,D]} {3,S} -2 *2 R!H u0 {1,[S,D]} {4,[D,T,B]} -3 *5 R!H u0 {1,S} {5,[S,D]} -4 *1 R!H u0 {2,[D,T,B]} -5 *6 C u1 {3,[S,D]} -6 *3 Li u1 -""", - kinetics = None, -) - -entry( - index = 9, - label = "Root_N-6R->C_N-5R!H->O_3R!H->N", - group = -""" -1 *4 R!H u0 r0 {2,S} {3,S} -2 *2 R!H u0 r0 {1,S} {4,[D,T,B]} -3 *5 N u0 r0 {1,S} {5,S} -4 *1 R!H u0 r0 {2,[D,T,B]} -5 *6 C u1 r0 {3,S} -6 *3 Li u1 r0 -""", - kinetics = None, -) - -entry( - index = 10, - label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N", - group = -""" -1 *4 R!H u0 {2,[S,D]} {3,S} -2 *2 R!H u0 {1,[S,D]} {4,[D,T,B]} -3 *5 C u0 {1,S} {5,[S,D]} -4 *1 R!H u0 {2,[D,T,B]} -5 *6 C u1 {3,[S,D]} -6 *3 Li u1 -""", - kinetics = None, -) - -entry( - index = 11, - label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R", - group = -""" -1 *4 R!H u0 {2,S} {3,S} -2 *2 R!H u0 {1,S} {4,D} {7,[S,D,T,B,Q]} -3 *5 C u0 {1,S} {5,S} -4 *1 O u0 {2,D} -5 *6 C u1 {3,S} -6 *3 Li u1 -7 O u0 {2,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 12, - label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O", - group = -""" -1 *4 O u0 {2,S} {3,S} -2 *2 C u0 {1,S} {4,D} {7,[S,D,T,B,Q]} -3 *5 C u0 {1,S} {5,S} -4 *1 O u0 {2,D} -5 *6 C u1 {3,S} -6 *3 Li u1 -7 O u0 {2,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 13, - label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C", - group = -""" -1 *4 O u0 r0 {2,S} {3,S} -2 *2 C u0 r0 {1,S} {4,D} {7,[S,D,T,B,Q]} -3 *5 C u0 r0 {1,S} {5,S} -4 *1 O u0 r0 {2,D} -5 *6 C u1 r0 {3,S} -6 *3 Li u1 r0 -7 O u0 r0 {2,[S,D,T,B,Q]} {8,S} -8 C u0 r0 {7,S} -""", - kinetics = None, -) - -entry( - index = 14, - label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C", - group = -""" -1 *4 O u0 r0 {2,S} {3,S} -2 *2 C u0 r0 {1,S} {4,D} {7,[S,D,T,B,Q]} -3 *5 C u0 r0 {1,S} {5,S} -4 *1 O u0 r0 {2,D} -5 *6 C u1 r0 {3,S} -6 *3 Li u1 r0 -7 O u0 r0 {2,[S,D,T,B,Q]} {8,S} -8 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {7,S} -""", - kinetics = None, -) - -entry( - index = 15, - label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_N-1R!H->O", - group = -""" -1 *4 C u0 r0 {2,S} {3,S} -2 *2 R!H u0 r0 {1,S} {4,D} {7,[S,D,T,B,Q]} -3 *5 C u0 r0 {1,S} {5,S} -4 *1 O u0 r0 {2,D} -5 *6 C u1 r0 {3,S} -6 *3 Li u1 r0 -7 O u0 r0 {2,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 16, - label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_1R!H->O", - group = -""" -1 *4 O u0 {2,[S,D]} {3,S} -2 *2 C u0 {1,[S,D]} {4,[D,T,B]} -3 *5 C u0 {1,S} {5,[S,D]} -4 *1 R!H u0 {2,[D,T,B]} -5 *6 C u1 {3,[S,D]} -6 *3 Li u1 -""", - kinetics = None, -) - -entry( - index = 17, - label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_N-1R!H->O", - group = -""" -1 *4 C u0 {2,[S,D]} {3,S} -2 *2 C u0 {1,[S,D]} {4,[D,T,B]} -3 *5 C u0 {1,S} {5,[S,D]} -4 *1 R!H u0 {2,[D,T,B]} -5 *6 C u1 {3,[S,D]} -6 *3 Li u1 +1 *4 O u0 r0 {2,S} {3,S} +2 *2 C u0 r0 {1,S} {4,D} +3 *5 C u0 r0 {1,S} {5,S} +4 *1 O u0 r0 {2,D} +5 *6 C u1 r0 {3,S} +6 *3 [Li,H,P,Cl,Br,N,S,F,I,O,Si] u1 r0 """, kinetics = None, ) @@ -313,22 +77,7 @@ """ L1: Root L2: Root_6R->C - L3: Root_6R->C_1R!H->O - L4: Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_8R!H->C - L4: Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_N-8R!H->C - L3: Root_6R->C_N-1R!H->O L2: Root_N-6R->C - L3: Root_N-6R->C_5R!H->O - L3: Root_N-6R->C_N-5R!H->O - L4: Root_N-6R->C_N-5R!H->O_3R!H->N - L4: Root_N-6R->C_N-5R!H->O_N-3R!H->N - L5: Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R - L6: Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O - L7: Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C - L7: Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C - L6: Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_N-1R!H->O - L5: Root_N-6R->C_N-5R!H->O_N-3R!H->N_1R!H->O - L5: Root_N-6R->C_N-5R!H->O_N-3R!H->N_N-1R!H->O """ ) @@ -346,3 +95,18 @@ """, ) +forbidden( + label = "carbonaterad", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 O u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) \ No newline at end of file diff --git a/input/kinetics/families/R_Addition_MultipleBond_Disprop/rules.py b/input/kinetics/families/R_Addition_MultipleBond_Disprop/rules.py index 39bee723bf..56e9383341 100644 --- a/input/kinetics/families/R_Addition_MultipleBond_Disprop/rules.py +++ b/input/kinetics/families/R_Addition_MultipleBond_Disprop/rules.py @@ -9,269 +9,44 @@ entry( index = 1, label = "Root", - kinetics = Arrhenius(A=(0.0271662,'m^3/(mol*s)'), n=2.49517, Ea=(64.7926,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=-3.239112411997989e-15, var=193.84791188496004, Tref=1000.0, N=10, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 10 training reactions at node Root - Total Standard Deviation in ln(k): 27.91178126271385"""), + kinetics = ArrheniusBM(A=(8.78627e+16,'m^3/(mol*s)'), n=-2.90684, w0=(922900,'J/mol'), E0=(118657,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.9871930555287386, var=2.843360384978805, Tref=1000.0, N=2, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root + Total Standard Deviation in ln(k): 5.8608223168191"""), rank = 11, - shortDesc = """BM rule fitted to 10 training reactions at node Root -Total Standard Deviation in ln(k): 27.91178126271385""", + shortDesc = """BM rule fitted to 2 training reactions at node Root +Total Standard Deviation in ln(k): 5.8608223168191""", longDesc = """ -BM rule fitted to 10 training reactions at node Root -Total Standard Deviation in ln(k): 27.91178126271385 +BM rule fitted to 2 training reactions at node Root +Total Standard Deviation in ln(k): 5.8608223168191 """, ) entry( index = 2, label = "Root_6R->C", - kinetics = ArrheniusBM(A=(3.15619e-86,'m^3/(mol*s)'), n=26.7192, w0=(894167,'J/mol'), E0=(46852.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-12.303881331467172, var=283.4495433123181, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_6R->C',), comment="""BM rule fitted to 3 training reactions at node Root_6R->C - Total Standard Deviation in ln(k): 64.66591392991442"""), - rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_6R->C -Total Standard Deviation in ln(k): 64.66591392991442""", - longDesc = -""" -BM rule fitted to 3 training reactions at node Root_6R->C -Total Standard Deviation in ln(k): 64.66591392991442 -""", -) - -entry( - index = 3, - label = "Root_N-6R->C", - kinetics = ArrheniusBM(A=(6.38629e-10,'m^3/(mol*s)'), n=5.01232, w0=(839700,'J/mol'), E0=(42358.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.3486251103732024, var=32.50973963455866, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-6R->C',), comment="""BM rule fitted to 7 training reactions at node Root_N-6R->C - Total Standard Deviation in ln(k): 12.306403195217383"""), - rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-6R->C -Total Standard Deviation in ln(k): 12.306403195217383""", - longDesc = -""" -BM rule fitted to 7 training reactions at node Root_N-6R->C -Total Standard Deviation in ln(k): 12.306403195217383 -""", -) - -entry( - index = 4, - label = "Root_6R->C_1R!H->O", - kinetics = ArrheniusBM(A=(1.39799e-07,'m^3/(mol*s)'), n=3.57559, w0=(927000,'J/mol'), E0=(311318,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0012723034945842692, var=7.730853098691835, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_6R->C_1R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_6R->C_1R!H->O - Total Standard Deviation in ln(k): 5.577244686167825"""), - rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_6R->C_1R!H->O -Total Standard Deviation in ln(k): 5.577244686167825""", - longDesc = -""" -BM rule fitted to 2 training reactions at node Root_6R->C_1R!H->O -Total Standard Deviation in ln(k): 5.577244686167825 -""", -) - -entry( - index = 5, - label = "Root_6R->C_N-1R!H->O", - kinetics = ArrheniusBM(A=(1.4888e-10,'m^3/(mol*s)'), n=4.19462, w0=(828500,'J/mol'), E0=(180895,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_6R->C_N-1R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_6R->C_N-1R!H->O + kinetics = Arrhenius(A=(1.60363e+10,'m^3/(mol*s)'), n=-1.06749, Ea=(2.37772,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_6R->C',), comment="""BM rule fitted to 1 training reactions at node Root_6R->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_6R->C_N-1R!H->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_6R->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_6R->C_N-1R!H->O +BM rule fitted to 1 training reactions at node Root_6R->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 6, - label = "Root_N-6R->C_5R!H->O", - kinetics = ArrheniusBM(A=(17.4272,'m^3/(mol*s)'), n=2.05933, w0=(912800,'J/mol'), E0=(71801.6,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-6R->C_5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-6R->C_5R!H->O - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-6R->C_5R!H->O -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-6R->C_5R!H->O -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 7, - label = "Root_N-6R->C_N-5R!H->O", - kinetics = ArrheniusBM(A=(6.07408e-14,'m^3/(mol*s)'), n=6.16784, w0=(827517,'J/mol'), E0=(38591.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.24958505178039272, var=23.176332624765248, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-6R->C_N-5R!H->O',), comment="""BM rule fitted to 6 training reactions at node Root_N-6R->C_N-5R!H->O - Total Standard Deviation in ln(k): 10.278254374583724"""), - rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-6R->C_N-5R!H->O -Total Standard Deviation in ln(k): 10.278254374583724""", - longDesc = -""" -BM rule fitted to 6 training reactions at node Root_N-6R->C_N-5R!H->O -Total Standard Deviation in ln(k): 10.278254374583724 -""", -) - -entry( - index = 8, - label = "Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_8R!H->C", - kinetics = ArrheniusBM(A=(2.0523e-05,'m^3/(mol*s)'), n=2.58803, w0=(927000,'J/mol'), E0=(303780,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_8R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_8R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_8R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 9, - label = "Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_N-8R!H->C", - kinetics = ArrheniusBM(A=(7.34475e-07,'m^3/(mol*s)'), n=3.69312, w0=(927000,'J/mol'), E0=(324410,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_N-8R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_N-8R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_6R->C_1R!H->O_Ext-6C-R_Ext-2R!H-R_Ext-7R!H-R_N-8R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 10, - label = "Root_N-6R->C_N-5R!H->O_3R!H->N", - kinetics = ArrheniusBM(A=(2454.37,'m^3/(mol*s)'), n=0.869935, w0=(741700,'J/mol'), E0=(36959.9,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-6R->C_N-5R!H->O_3R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_3R!H->N - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_3R!H->N -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_3R!H->N -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 11, - label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N", - kinetics = ArrheniusBM(A=(6.20657e-22,'m^3/(mol*s)'), n=8.62015, w0=(844680,'J/mol'), E0=(31266.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.1927918407978226, var=30.008917614176156, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-6R->C_N-5R!H->O_N-3R!H->N',), comment="""BM rule fitted to 5 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N - Total Standard Deviation in ln(k): 16.491545334831162"""), - rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N -Total Standard Deviation in ln(k): 16.491545334831162""", - longDesc = -""" -BM rule fitted to 5 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N -Total Standard Deviation in ln(k): 16.491545334831162 -""", -) - -entry( - index = 12, - label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R", - kinetics = ArrheniusBM(A=(0.46421,'m^3/(mol*s)'), n=2.48921, w0=(862800,'J/mol'), E0=(160707,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.9740844970383028, var=15.80467678293062, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R - Total Standard Deviation in ln(k): 10.417292081901635"""), - rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R -Total Standard Deviation in ln(k): 10.417292081901635""", - longDesc = -""" -BM rule fitted to 3 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R -Total Standard Deviation in ln(k): 10.417292081901635 -""", -) - -entry( - index = 13, - label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_1R!H->O", - kinetics = ArrheniusBM(A=(0.419384,'m^3/(mol*s)'), n=2.21898, w0=(918800,'J/mol'), E0=(91880,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-6R->C_N-5R!H->O_N-3R!H->N_1R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_1R!H->O - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_1R!H->O -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_1R!H->O -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 14, - label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_N-1R!H->O", - kinetics = ArrheniusBM(A=(0.162517,'m^3/(mol*s)'), n=2.55635, w0=(716200,'J/mol'), E0=(71168.6,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-6R->C_N-5R!H->O_N-3R!H->N_N-1R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_N-1R!H->O - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_N-1R!H->O -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_N-1R!H->O -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 15, - label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O", - kinetics = ArrheniusBM(A=(4.85951e-13,'m^3/(mol*s)'), n=6.00401, w0=(918800,'J/mol'), E0=(91880,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.3077867121327724, var=8.321711718087771, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O - Total Standard Deviation in ln(k): 14.094156787848377"""), - rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O -Total Standard Deviation in ln(k): 14.094156787848377""", - longDesc = -""" -BM rule fitted to 2 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O -Total Standard Deviation in ln(k): 14.094156787848377 -""", -) - -entry( - index = 16, - label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_N-1R!H->O", - kinetics = ArrheniusBM(A=(0.15629,'m^3/(mol*s)'), n=2.72776, w0=(750800,'J/mol'), E0=(166566,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_N-1R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_N-1R!H->O - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_N-1R!H->O -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_N-1R!H->O -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 17, - label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C", - kinetics = ArrheniusBM(A=(95.603,'m^3/(mol*s)'), n=1.70021, w0=(918800,'J/mol'), E0=(91880,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 18, - label = "Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C", - kinetics = ArrheniusBM(A=(2.23949,'m^3/(mol*s)'), n=2.34337, w0=(918800,'J/mol'), E0=(91880,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C + index = 3, + label = "Root_N-6R->C", + kinetics = Arrhenius(A=(7.82969e+15,'m^3/(mol*s)'), n=-2.51461, Ea=(7.6717,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-6R->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-6R->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-6R->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-6R->C_N-5R!H->O_N-3R!H->N_Ext-2R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C +BM rule fitted to 1 training reactions at node Root_N-6R->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) From b28113f0d623f47155e2d9d86e5454e0be5c69b9 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Sat, 9 Mar 2024 18:20:47 -0800 Subject: [PATCH 69/81] forbid carbon toss in 1,2_Elimination_LiR --- .../families/1,2_Elimination_LiR/groups.py | 31 +++++++++++++++++++ 1 file changed, 31 insertions(+) diff --git a/input/kinetics/families/1,2_Elimination_LiR/groups.py b/input/kinetics/families/1,2_Elimination_LiR/groups.py index 4fc54d9d04..666de1b53d 100644 --- a/input/kinetics/families/1,2_Elimination_LiR/groups.py +++ b/input/kinetics/families/1,2_Elimination_LiR/groups.py @@ -275,3 +275,34 @@ """ ) +forbidden( + label = "carbontoss1", + group = +""" +1 *1 C u[0,1] {2,[S,D,B]} {4,S} +2 *2 R!H u[0,1] {1,[S,D,B]} {3,S} +3 *3 R!H u[0,1] {2,S} +4 *4 Li u0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "carbontoss2", + group = +""" +1 *1 R!H u[0,1] {2,[S,D,B]} {4,S} +2 *2 R!H u[0,1] {1,[S,D,B]} {3,S} +3 *3 C u[0,1] {2,S} +4 *4 Li u0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) \ No newline at end of file From 1379ec6e7b86e9901393fe944340ce212e051d11 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Sat, 9 Mar 2024 18:24:16 -0800 Subject: [PATCH 70/81] forbid carbonatebreak in R_Addition_MultipleBond --- .../R_Addition_MultipleBond/groups.py | 20 ++++++++++++++++++- 1 file changed, 19 insertions(+), 1 deletion(-) diff --git a/input/kinetics/families/R_Addition_MultipleBond/groups.py b/input/kinetics/families/R_Addition_MultipleBond/groups.py index 04552dae31..e0f6cc9a6a 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/groups.py +++ b/input/kinetics/families/R_Addition_MultipleBond/groups.py @@ -18859,7 +18859,7 @@ ) forbidden( - label = "carbonate", + label = "carbonaterad", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} @@ -18873,3 +18873,21 @@ """, ) + +forbidden( + label = "carbonatebreak", + group = +""" +1 *3 C u0 {2,S} {3,S} {4,S} {5,S} +2 O u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} +5 *1 R!H u0 {1,S} {6,[S,D]} +6 *2 R!H u1 {5,[S,D]} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) \ No newline at end of file From 8e77e1099bf45bb59624721dfb6217d5ba276230 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Sat, 9 Mar 2024 18:23:23 -0800 Subject: [PATCH 71/81] amend R_Addition_MultipleBond_Disprop training set the old reactions were for an electronic state where the reaction was not barrierless --- .../training/reactions.py | 462 +----------------- 1 file changed, 6 insertions(+), 456 deletions(-) diff --git a/input/kinetics/families/R_Addition_MultipleBond_Disprop/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond_Disprop/training/reactions.py index ae049eeed1..f1d47af87f 100644 --- a/input/kinetics/families/R_Addition_MultipleBond_Disprop/training/reactions.py +++ b/input/kinetics/families/R_Addition_MultipleBond_Disprop/training/reactions.py @@ -8,484 +8,34 @@ training set for generating rate rules to populate this kinetics family. """ entry( - index = 0, + index = 1, label = "C3H4LiO3 + Li <=> CLi2O3 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.23949e+06,'cm^3/(mol*s)'), n=2.34337, Ea=(16.2698,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-1.3791416734787092,B=0.9825775784337702,E=1.344561385839825,L=1.6867692078977448,A=2.9918711355986547,comment='')), + kinetics = Arrhenius(A=(7.82969e+15,'m^3/(mol*s)'), n=-2.51461, Ea=(7.6717,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Fitted to 50 data points; dA = *|/ 3.36722, dn = +|- 0.167182, dEa = +|- 0.694638 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryKinetics Original entry: [Li]OC(=O)OC[CH2] + [Li] <=> C=C + [Li]OC(=O)O[Li] TS method summary for TS1 in [Li]OC(=O)OC[CH2] + [Li] <=> C=C + [Li]OC(=O)O[Li]: - -The method that generated the best TS guess and its output used for the optimization: user guess 0 - - -TS external symmetry: 1, TS optical isomers: 1 - -Optimized TS geometry: -Li 1.87425800 -2.04299200 -3.07332600 -Li 1.24014100 -0.15538500 -1.27249500 -O 2.82154600 0.46235800 -0.47530800 -C 3.50085500 -0.32785200 -1.18110600 -O 2.93902200 -1.11785300 -2.03089600 -O 4.79372500 -0.30481500 -1.00802000 -C 5.85165800 -1.68424300 -2.25495500 -C 7.14070000 -1.45297600 -1.87549700 -H 7.58629300 -1.98304400 -1.04193200 -H 7.73833200 -0.68372700 -2.35031200 -H 5.44554600 -1.22113500 -3.14361200 -H 5.29429900 -2.51368000 -1.84205000 - -1D rotors: -* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. -* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 1], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molTwo consecutive points are inconsistent by more than 1.98 kJ/mol -* Invalidated! pivots: [7, 8], dihedral: [11, 7, 8, 9], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. -ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files - fit to dGsolv298 for library solvents: - ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", - "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", - "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", - "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", - "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] - MAE error: 8067.650715137258 J/mol -""", -) - -entry( - index = 1, - label = "C4H6N + Li <=> C2H2LiN + C2H4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(162517,'cm^3/(mol*s)'), n=2.55635, Ea=(59.4607,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), - rank = 3, - longDesc = -""" -Training reaction from kinetics library: LithiumPrimaryKinetics -Original entry: N#CCC[CH2] + [Li] <=> C=C + [Li]N=C=C -TS method summary for TS4 in N#CCC[CH2] + [Li] <=> C=C + [Li]N=C=C: - -The method that generated the best TS guess and its output used for the optimization: user guess 0 - - -TS external symmetry: 1, TS optical isomers: 1 - -Optimized TS geometry: -Li 2.20866700 -3.26362100 0.69535500 -N 2.76324600 -1.36738800 0.52284100 -C 3.08763300 -0.25769800 0.42194700 -C 3.55202200 1.05372200 0.27042400 -C 5.61636500 0.76198000 -0.55956300 -C 6.13960300 2.01125800 -0.73612200 -H 5.99188800 2.56160300 -1.65835400 -H 6.67588100 2.51773700 0.05829500 -H 3.80464300 1.58961900 1.17622700 -H 3.12229100 1.63338000 -0.53630400 -H 5.22760700 0.20947200 -1.40717800 -H 5.90695700 0.16590300 0.29781600 - - -No rotors considered for this TS. +Computed using CVTST ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) """, ) entry( index = 2, - label = "C3H5O2 + Li <=> CHLiO2 + C2H4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(419384,'cm^3/(mol*s)'), n=2.21898, Ea=(48.2832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.0247091484586592,B=2.5777645372278832,E=0.3431344611927818,L=9.346538089381045,A=0.8860009592023523,comment='')), - rank = 3, - longDesc = -""" -Training reaction from kinetics library: LithiumPrimaryKinetics -Original entry: O=COC[CH2] + [Li] <=> C=C + [Li]OC=O -TS method summary for TS5 in O=COC[CH2] + [Li] <=> C=C + [Li]OC=O: - -The method that generated the best TS guess and its output used for the optimization: user guess 0 - - -TS external symmetry: 1, TS optical isomers: 2 - -Optimized TS geometry: -Li 1.47146600 0.74106900 0.34679500 -O 1.74203700 -0.90158000 -0.33076200 -C 3.01837200 -0.90979200 0.01521300 -O 3.16343900 0.14671400 0.94399000 -C 5.05439400 1.01094500 0.89916500 -C 5.82789100 0.09990700 1.55097100 -H 6.29799000 -0.71908900 1.01934900 -H 5.93637200 0.12012200 2.62899600 -H 3.47455200 -1.85913300 0.33255600 -H 5.03391400 1.04006800 -0.18277800 -H 4.67644000 1.88053200 1.42227500 - -1D rotors: -* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. -* Invalidated! pivots: [5, 6], dihedral: [10, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. -ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files - fit to dGsolv298 for library solvents: - ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", - "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", - "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", - "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", - "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] - MAE error: 2119.3556871894884 J/mol -""", -) - -entry( - index = 3, - label = "C3H5O2-2 + Li <=> C2H3LiO + CH2O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.74272e+07,'cm^3/(mol*s)'), n=2.05933, Ea=(-27.3358,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.2490249849978214,B=2.6960753668589854,E=2.1706425235190108,L=14.985510873166351,A=0.7334126588566799,comment='')), - rank = 3, - longDesc = -""" -Training reaction from kinetics library: LithiumPrimaryKinetics -Original entry: O=CCC[O] + [Li] <=> O=C + [Li]OC=C -TS method summary for TS6 in O=CCC[O] + [Li] <=> O=C + [Li]OC=C: - -The method that generated the best TS guess and its output used for the optimization: user guess 0 - - -TS external symmetry: 1, TS optical isomers: 2 - -Optimized TS geometry: -Li -0.12483600 1.05743400 -1.25410700 -O 1.46505300 0.73245600 -1.16275100 -C 2.74034000 0.37502600 -1.09913800 -C 3.04331700 -0.78995100 -0.24359400 -C 5.23224300 -1.20192000 -0.57446500 -O 5.53528300 -2.13497400 0.16495700 -H 3.49482900 1.15012100 -1.25222600 -H 3.09995100 -0.67302800 0.84369900 -H 2.69585800 -1.77304600 -0.55668300 -H 5.44674400 -0.15439900 -0.29353200 -H 4.98321600 -1.36209900 -1.63871500 - -1D rotors: -pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 0.15 kJ/mol (set as a FreeRotor) -* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 8], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. -ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files - fit to dGsolv298 for library solvents: - ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", - "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", - "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", - "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", - "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] - MAE error: 1868.0308622468697 J/mol -""", -) - -entry( - index = 4, - label = "C3H7N2 + Li <=> C2H4LiN + CH3N", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.45437e+09,'cm^3/(mol*s)'), n=0.869935, Ea=(-36.817,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), - rank = 3, - longDesc = -""" -Training reaction from kinetics library: LithiumPrimaryKinetics -Original entry: N=CCN[CH2] + [Li] <=> N=C + [Li]NC=C -TS method summary for TS9 in N=CCN[CH2] + [Li] <=> N=C + [Li]NC=C: - -The method that generated the best TS guess and its output used for the optimization: user guess 0 - - -TS external symmetry: 1, TS optical isomers: 2 - -Optimized TS geometry: -Li 1.43792400 2.18346800 3.13495900 -N 1.34945800 2.03367400 1.29552300 -C 1.99493600 1.25306300 0.41510400 -C 2.96296800 0.23412800 0.92093300 -N 4.27184500 0.83660900 1.22913800 -C 5.23741200 0.10972200 1.89794800 -H 5.27720600 -0.95423700 1.69896300 -H 6.15316900 0.62651600 2.15482900 -H 0.80698400 2.74089000 0.80369300 -H 1.97804700 1.46965400 -0.65057600 -H 3.11843300 -0.55503700 0.17739200 -H 2.55868300 -0.25464600 1.82436900 -H 4.22048000 1.82091600 1.45401500 - -1D rotors: -* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. -* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Could not read energies -* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. -* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. -ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) -""", -) - -entry( - index = 5, - label = "C4H9O2S + Li <=> C2H5LiO2S + C2H4", - degeneracy = 2.0, - kinetics = Arrhenius(A=(312580,'cm^3/(mol*s)'), n=2.72776, Ea=(68.0852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), - rank = 3, - longDesc = -""" -Training reaction from kinetics library: LithiumPrimaryKinetics -Original entry: O=S(=O)(C)CC[CH2] + [Li] <=> C=C + [Li]OS(=O)(=C)C -TS method summary for TS1 in O=S(=O)(C)CC[CH2] + [Li] <=> C=C + [Li]OS(=O)(=C)C: - -The method that generated the best TS guess and its output used for the optimization: user guess 0 - - -TS external symmetry: 1, TS optical isomers: 2 - -Optimized TS geometry: -Li 0.23360500 -0.43826800 1.05757300 -O 1.85305100 -0.48614800 0.18589400 -S 3.03288500 0.16000500 -0.45526700 -O 4.11761400 -0.69474000 -0.93728000 -C 2.38600100 1.10779500 -1.85159000 -C 3.67254200 1.32635100 0.68881200 -C 4.48291700 -0.08700100 2.46471000 -C 5.08941300 0.77695100 3.31110200 -H 4.54151500 1.26621700 4.10890900 -H 6.13803800 1.03308600 3.20640600 -H 1.96675400 0.37577700 -2.54325400 -H 3.21334900 1.64592300 -2.31400900 -H 1.61020800 1.78181000 -1.48749800 -H 2.93045600 1.89337800 1.23838600 -H 4.61031100 1.78138900 0.39657800 -H 3.46456700 -0.41452700 2.64278500 -H 5.05211100 -0.65010600 1.73396300 - -1D rotors: -* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: -pivots: [3, 6], dihedral: [2, 3, 6, 14], rotor symmetry: 1, max scan energy: 14.75 kJ/mol -pivots: [3, 5], dihedral: [2, 3, 5, 11], rotor symmetry: 3, max scan energy: 10.77 kJ/mol -* Invalidated! pivots: [7, 8], dihedral: [16, 7, 8, 9], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. -ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) -""", -) - -entry( - index = 6, - label = "C4H7O + C2H5 <=> C4H8O + C2H4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00014888,'cm^3/(mol*s)'), n=4.19462, Ea=(96.1568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.249762479827305,B=0.15073926135565738,E=0.365495135486543,L=3.0529218751533116,A=-0.05234289083492228,comment='')), - rank = 3, - longDesc = -""" -Training reaction from kinetics library: LithiumPrimaryKinetics -Original entry: O=CCC[CH2] + C[CH2] <=> C=C + CCOC=C -TS method summary for TS2 in O=CCC[CH2] + C[CH2] <=> C=C + CCOC=C: - -The method that generated the best TS guess and its output used for the optimization: user guess 0 - - -TS external symmetry: 1, TS optical isomers: 2 - -Optimized TS geometry: -C 1.80499000 -0.31672700 -0.13698200 -C 3.11562500 -0.58331900 0.57687900 -H 2.96837500 -0.64397400 1.66347700 -H 3.84416000 0.21178900 0.37787500 -O 3.64516200 -1.82826200 0.10708300 -C 4.79558600 -2.24513600 0.72170700 -C 5.33927400 -3.54792400 0.32389400 -C 4.64293600 -3.98413200 -1.82976400 -C 5.01988400 -5.24577300 -2.16574500 -H 4.38950700 -6.10175000 -1.95087900 -H 5.99028500 -5.45304700 -2.60353700 -H 1.95689000 -0.25982400 -1.21717700 -H 1.38175600 0.63295900 0.20133600 -H 1.08171000 -1.10904600 0.06903800 -H 4.92338500 -1.88552200 1.74729600 -H 6.40068500 -3.60205000 0.10302900 -H 4.94526700 -4.44913500 0.79888300 -H 5.21896500 -3.12936800 -2.16467800 -H 3.63061500 -3.76903800 -1.51360500 - -1D rotors: -pivots: [1, 2], dihedral: [12, 1, 2, 5], rotor symmetry: 3, max scan energy: 12.42 kJ/mol -pivots: [2, 5], dihedral: [1, 2, 5, 6], rotor symmetry: 1, max scan energy: 21.66 kJ/mol -pivots: [5, 6], dihedral: [2, 5, 6, 7], rotor symmetry: 3, max scan energy: 30.90 kJ/mol -* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 16], invalidation reason: Two consecutive points are inconsistent by more than 10.51 kJ/molTwo consecutive points are inconsistent by more than 10.51 kJ/molTwo consecutive points are inconsistent by more than 10.60 kJ/mol -* Invalidated! pivots: [8, 9], dihedral: [18, 8, 9, 10], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. -ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files - fit to dGsolv298 for library solvents: - ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", - "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", - "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", - "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", - "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] - MAE error: 195.65591478399634 J/mol -""", -) - -entry( - index = 7, - label = "C5H9O3 + Li <=> C3H5LiO3 + C2H4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.5603e+07,'cm^3/(mol*s)'), n=1.70021, Ea=(38.7352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.1943783976602214,B=0.894154843812189,E=5.394280864555017,L=8.956244842828797,A=0.23494209646668668,comment='')), - rank = 3, - longDesc = -""" -Training reaction from kinetics library: LithiumPrimaryKinetics -Original entry: CCOC(=O)OC[CH2] + [Li] <=> C=C + [Li]OC(=O)OCC -TS method summary for TS3 in CCOC(=O)OC[CH2] + [Li] <=> C=C + [Li]OC(=O)OCC: - -The method that generated the best TS guess and its output used for the optimization: user guess 0 - - -TS external symmetry: 1, TS optical isomers: 1 - -Optimized TS geometry: -Li 6.15090500 0.72133600 0.42432000 -C 0.69762600 -1.44643100 0.53480800 -C 2.11807200 -0.92420900 0.60007900 -O 2.38556900 -0.25306300 -0.65733700 -C 3.60042300 0.29329700 -0.82256500 -O 4.45641600 0.21443300 0.08917100 -O 3.73553900 0.85755400 -1.95701200 -C 5.57908600 1.62870500 -2.07928300 -C 5.58464500 2.22255700 -3.39086700 -H 5.26738000 3.24626900 -3.53806700 -H 5.88708100 1.65063700 -4.25790300 -H 0.45342500 -1.96207500 1.46758300 -H 0.57798900 -2.15182500 -0.29021500 -H -0.01338200 -0.62914800 0.39670900 -H 2.84317900 -1.73058800 0.73052300 -H 2.25294100 -0.21082900 1.41613000 -H 6.11245900 0.69387500 -1.93751400 -H 5.49418900 2.28581200 -1.21934500 - -1D rotors: -pivots: [2, 3], dihedral: [12, 2, 3, 4], rotor symmetry: 3, max scan energy: 12.87 kJ/mol -pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 32.24 kJ/mol -pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 2, max scan energy: 33.94 kJ/mol -* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 1], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. -pivots: [8, 9], dihedral: [17, 8, 9, 10], rotor symmetry: 2, max scan energy: 7.62 kJ/mol -ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files - fit to dGsolv298 for library solvents: - ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", - "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", - "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", - "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", - "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] - MAE error: 14583.764309070988 J/mol -""", -) - -entry( - index = 8, - label = "C5H9O3 + C2H5 <=> C5H10O3 + C2H4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(20.523,'cm^3/(mol*s)'), n=2.58803, Ea=(182.358,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.7109399685673664,B=0.5561097043959204,E=0.394916410780481,L=4.3126161018203115,A=-0.0721543234535927,comment='')), - rank = 3, - longDesc = -""" -Training reaction from kinetics library: LithiumPrimaryKinetics -Original entry: CCOC(=O)OC[CH2] + C[CH2] <=> C=C + CCOC(=O)OCC -TS method summary for TS4 in CCOC(=O)OC[CH2] + C[CH2] <=> C=C + CCOC(=O)OCC: - -The method that generated the best TS guess and its output used for the optimization: user guess 0 - - -TS external symmetry: 1, TS optical isomers: 2 - -Optimized TS geometry: -C 1.65518400 -1.33932100 -1.76538000 -C 1.68476400 -1.53804000 -0.42800400 -O 3.68496600 -0.66602300 -0.03318800 -C 4.60513800 -1.65814800 -0.02060600 -O 5.75382300 -1.20329200 0.60473400 -C 5.65511000 -0.89378100 2.00927500 -C 5.52569200 0.60020800 2.25601300 -O 4.87889000 -2.29493900 -1.18961300 -C 5.40351100 -1.47316800 -2.27215700 -C 5.67501200 -2.38331600 -3.45207000 -H 6.07206900 -1.80284300 -4.28995700 -H 6.40509500 -3.15166600 -3.18815800 -H 2.05331700 -2.07823000 -2.45038600 -H 1.27485600 -0.41797600 -2.19155400 -H 1.25203400 -0.82044500 0.25639900 -H 2.00216700 -2.48468800 -0.00918700 -H 6.57860000 -1.28138800 2.44770200 -H 4.81175700 -1.44529300 2.43354800 -H 6.36372700 1.14026100 1.80875700 -H 5.52429300 0.80017200 3.33224100 -H 4.59691200 0.98005100 1.82599400 -H 4.66607900 -0.70228700 -2.51649200 -H 6.31818600 -0.98426300 -1.92572100 -H 4.75944600 -2.88035100 -3.78232500 - -1D rotors: -* Invalidated! pivots: [1, 2], dihedral: [13, 1, 2, 15], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol -* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: -* Invalidated! pivots: [4, 8], dihedral: [3, 4, 8, 9], invalidation reason: Another conformer for TS4 exists which is 7.80 kJ/mol lower.Another conformer for TS4 exists which is 7.80 kJ/mol lower. But unable to propose troubleshooting methods. -pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 14.36 kJ/mol -pivots: [6, 7], dihedral: [5, 6, 7, 19], rotor symmetry: 3, max scan energy: 13.46 kJ/mol -pivots: [8, 9], dihedral: [4, 8, 9, 10], rotor symmetry: 1, max scan energy: 20.65 kJ/mol -pivots: [9, 10], dihedral: [8, 9, 10, 11], rotor symmetry: 3, max scan energy: 12.05 kJ/mol -ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files - fit to dGsolv298 for library solvents: - ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", - "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", - "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", - "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", - "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] - MAE error: 250.18842050131107 J/mol -""", -) - -entry( - index = 9, label = "C3H4LiO3 + C2H5 <=> C3H5LiO3-2 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.734475,'cm^3/(mol*s)'), n=3.69312, Ea=(202.73,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.4561557547476465,B=2.2803199654633044,E=1.3183361925504222,L=11.121493210990602,A=0.5459030628779227,comment='')), + kinetics = Arrhenius(A=(1.60363e+10,'m^3/(mol*s)'), n=-1.06749, Ea=(2.37772,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.80611, dn = +|- 0.142081, dEa = +|- 0.590342 kJ/mol"""), rank = 3, longDesc = """ Training reaction from kinetics library: LithiumPrimaryKinetics Original entry: [Li]OC(=O)OC[CH2] + C[CH2] <=> C=C + [Li]OC(=O)OCC TS method summary for TS5 in [Li]OC(=O)OC[CH2] + C[CH2] <=> C=C + [Li]OC(=O)OCC: - -The method that generated the best TS guess and its output used for the optimization: user guess 0 - - -TS external symmetry: 1, TS optical isomers: 2 - -Optimized TS geometry: -C 0.67288600 -1.17516800 0.31294700 -C 2.06435500 -1.66195100 0.67939600 -H 2.18645600 -1.69956000 1.76596700 -H 2.25015400 -2.66470800 0.28021300 -Li 3.64481700 0.47057400 -1.10250800 -O 5.09535600 -0.55989900 -0.88559200 -C 4.47601700 -1.30189500 -0.03667000 -O 3.03995900 -0.76927000 0.12909600 -O 4.95765600 -1.40359200 1.23187000 -C 7.59816500 -0.88988500 1.21102200 -C 7.68720200 -2.15273000 0.78372600 -H 7.92758900 -2.96752900 1.45825400 -H 7.49700000 -2.40859500 -0.25216300 -H 0.49240700 -0.16951500 0.70265000 -H -0.08183600 -1.84165200 0.74047600 -H 0.53369900 -1.16144200 -0.77201300 -H 7.76951000 -0.62851800 2.24971700 -H 7.33726200 -0.08794200 0.53227400 - -1D rotors: -pivots: [1, 2], dihedral: [14, 1, 2, 8], rotor symmetry: 3, max scan energy: 14.10 kJ/mol -* Invalidated! pivots: [2, 8], dihedral: [1, 2, 8, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol -* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molTwo consecutive points are inconsistent by more than 0.24 kJ/mol -* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 2], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molTwo consecutive points are inconsistent by more than 0.08 kJ/mol -* Invalidated! pivots: [10, 11], dihedral: [17, 10, 11, 12], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. -ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files - fit to dGsolv298 for library solvents: - ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", - "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", - "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", - "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", - "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] - MAE error: 1431.1465293831595 J/mol +Computed using CVTST +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) """, ) From 09b38f38048f31e0a47d578d62ff9409eab0811d Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Sat, 9 Mar 2024 18:26:37 -0800 Subject: [PATCH 72/81] amend LithiumPrimaryKinetics library based on new results --- .../LithiumPrimaryKinetics/reactions.py | 712 ++++++++---------- 1 file changed, 321 insertions(+), 391 deletions(-) diff --git a/input/kinetics/libraries/LithiumPrimaryKinetics/reactions.py b/input/kinetics/libraries/LithiumPrimaryKinetics/reactions.py index 8ac610bb1a..3a6ec4b6d6 100644 --- a/input/kinetics/libraries/LithiumPrimaryKinetics/reactions.py +++ b/input/kinetics/libraries/LithiumPrimaryKinetics/reactions.py @@ -11,7 +11,7 @@ index = 0, label = "[Li]O[C]1OCCO1 <=> [Li]OC(=O)OC[CH2]", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.99833e+12,'s^-1'), n=0.39066, Ea=(59.4863,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.140536907525525,B=1.0466026029403899,E=-0.4141994326786929,L=4.770587031445122,A=0.9093778018261982,comment='')), + kinetics = Arrhenius(A=(4.99833e+12,'s^-1'), n=0.39066, Ea=(59.4863,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),#, solute=SoluteData(S=2.140536907525525,B=1.0466026029403899,E=-0.4141994326786929,L=4.770587031445122,A=0.9093778018261982,comment='')), longDesc = """ TS method summary for TS1 in [Li]O[C]1OCCO1 <=> [Li]OC(=O)C[CH2]: @@ -51,7 +51,7 @@ index = 1, label = "[Li]O[C]1OCCO1 <=> [Li]OCCO[C]=O", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.57285e+17,'s^-1'), n=-0.785762, Ea=(69.0722,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.0810004035910854,B=2.1395342731524263,E=1.574243739442836,L=12.72791320115644,A=0.4805246849919219,comment='')), + kinetics = Arrhenius(A=(4.57285e+17,'s^-1'), n=-0.785762, Ea=(69.0722,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),#, solute=SoluteData(S=3.0810004035910854,B=2.1395342731524263,E=1.574243739442836,L=12.72791320115644,A=0.4805246849919219,comment='')), longDesc = """ TS method summary for TS2 in [Li]O[C]1OCCO1 <=> [Li]OCCO[C]=O: @@ -344,198 +344,167 @@ index = 8, label = "[Li]OC(=O)OC[CH2] + [Li] <=> C=C + [Li]OC(=O)O[Li]", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.23949e+06,'cm^3/(mol*s)'), n=2.34337, Ea=(16.2698,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-1.3791416734787092,B=0.9825775784337702,E=1.344561385839825,L=1.6867692078977448,A=2.9918711355986547,comment='')), + kinetics = Arrhenius(A=(7.82969e+15,'m^3/(mol*s)'), n=-2.51461, Ea=(7.6717,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Fitted to 50 data points; dA = *|/ 3.36722, dn = +|- 0.167182, dEa = +|- 0.694638 kJ/mol"""), longDesc = """ -TS method summary for TS1 in [Li]OC(=O)OC[CH2] + [Li] <=> C=C + [Li]OC(=O)O[Li]: - -The method that generated the best TS guess and its output used for the optimization: user guess 0 - - -TS external symmetry: 1, TS optical isomers: 1 - -Optimized TS geometry: -Li 1.87425800 -2.04299200 -3.07332600 -Li 1.24014100 -0.15538500 -1.27249500 -O 2.82154600 0.46235800 -0.47530800 -C 3.50085500 -0.32785200 -1.18110600 -O 2.93902200 -1.11785300 -2.03089600 -O 4.79372500 -0.30481500 -1.00802000 -C 5.85165800 -1.68424300 -2.25495500 -C 7.14070000 -1.45297600 -1.87549700 -H 7.58629300 -1.98304400 -1.04193200 -H 7.73833200 -0.68372700 -2.35031200 -H 5.44554600 -1.22113500 -3.14361200 -H 5.29429900 -2.51368000 -1.84205000 - -1D rotors: -* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. -* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 1], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molTwo consecutive points are inconsistent by more than 1.98 kJ/mol -* Invalidated! pivots: [7, 8], dihedral: [11, 7, 8, 9], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. -ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files - fit to dGsolv298 for library solvents: - ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", - "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", - "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", - "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", - "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] - MAE error: 8067.650715137258 J/mol -""", -) - -entry( - index = 9, - label = "N#CCC[CH2] + [Li] <=> C=C + [Li]N=C=C", - degeneracy = 1.0, - kinetics = Arrhenius(A=(162517,'cm^3/(mol*s)'), n=2.55635, Ea=(59.4607,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), - longDesc = -""" -TS method summary for TS4 in N#CCC[CH2] + [Li] <=> C=C + [Li]N=C=C: - -The method that generated the best TS guess and its output used for the optimization: user guess 0 - - -TS external symmetry: 1, TS optical isomers: 1 - -Optimized TS geometry: -Li 2.20866700 -3.26362100 0.69535500 -N 2.76324600 -1.36738800 0.52284100 -C 3.08763300 -0.25769800 0.42194700 -C 3.55202200 1.05372200 0.27042400 -C 5.61636500 0.76198000 -0.55956300 -C 6.13960300 2.01125800 -0.73612200 -H 5.99188800 2.56160300 -1.65835400 -H 6.67588100 2.51773700 0.05829500 -H 3.80464300 1.58961900 1.17622700 -H 3.12229100 1.63338000 -0.53630400 -H 5.22760700 0.20947200 -1.40717800 -H 5.90695700 0.16590300 0.29781600 - - -No rotors considered for this TS. +Computed using CVTST. ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) """, ) -entry( - index = 10, - label = "O=COC[CH2] + [Li] <=> C=C + [Li]OC=O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(419384,'cm^3/(mol*s)'), n=2.21898, Ea=(48.2832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.0247091484586592,B=2.5777645372278832,E=0.3431344611927818,L=9.346538089381045,A=0.8860009592023523,comment='')), - longDesc = -""" -TS method summary for TS5 in O=COC[CH2] + [Li] <=> C=C + [Li]OC=O: - -The method that generated the best TS guess and its output used for the optimization: user guess 0 - - -TS external symmetry: 1, TS optical isomers: 2 - -Optimized TS geometry: -Li 1.47146600 0.74106900 0.34679500 -O 1.74203700 -0.90158000 -0.33076200 -C 3.01837200 -0.90979200 0.01521300 -O 3.16343900 0.14671400 0.94399000 -C 5.05439400 1.01094500 0.89916500 -C 5.82789100 0.09990700 1.55097100 -H 6.29799000 -0.71908900 1.01934900 -H 5.93637200 0.12012200 2.62899600 -H 3.47455200 -1.85913300 0.33255600 -H 5.03391400 1.04006800 -0.18277800 -H 4.67644000 1.88053200 1.42227500 - -1D rotors: -* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. -* Invalidated! pivots: [5, 6], dihedral: [10, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. -ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files - fit to dGsolv298 for library solvents: - ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", - "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", - "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", - "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", - "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] - MAE error: 2119.3556871894884 J/mol -""", -) - -entry( - index = 11, - label = "O=CCC[O] + [Li] <=> C=O + [Li]OC=C", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.74272e+07,'cm^3/(mol*s)'), n=2.05933, Ea=(-27.3358,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.2490249849978214,B=2.6960753668589854,E=2.1706425235190108,L=14.985510873166351,A=0.7334126588566799,comment='')), - longDesc = -""" -TS method summary for TS6 in O=CCC[O] + [Li] <=> O=C + [Li]OC=C: - -The method that generated the best TS guess and its output used for the optimization: user guess 0 - - -TS external symmetry: 1, TS optical isomers: 2 - -Optimized TS geometry: -Li -0.12483600 1.05743400 -1.25410700 -O 1.46505300 0.73245600 -1.16275100 -C 2.74034000 0.37502600 -1.09913800 -C 3.04331700 -0.78995100 -0.24359400 -C 5.23224300 -1.20192000 -0.57446500 -O 5.53528300 -2.13497400 0.16495700 -H 3.49482900 1.15012100 -1.25222600 -H 3.09995100 -0.67302800 0.84369900 -H 2.69585800 -1.77304600 -0.55668300 -H 5.44674400 -0.15439900 -0.29353200 -H 4.98321600 -1.36209900 -1.63871500 - -1D rotors: -pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 0.15 kJ/mol (set as a FreeRotor) -* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 8], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. -ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files - fit to dGsolv298 for library solvents: - ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", - "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", - "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", - "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", - "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] - MAE error: 1868.0308622468697 J/mol -""", -) - -entry( - index = 12, - label = "N=CCN[CH2] + [Li] <=> N=C + [Li]NC=C", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.45437e+09,'cm^3/(mol*s)'), n=0.869935, Ea=(-36.817,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), - longDesc = -""" -TS method summary for TS9 in N=CCN[CH2] + [Li] <=> N=C + [Li]NC=C: - -The method that generated the best TS guess and its output used for the optimization: user guess 0 - - -TS external symmetry: 1, TS optical isomers: 2 - -Optimized TS geometry: -Li 1.43792400 2.18346800 3.13495900 -N 1.34945800 2.03367400 1.29552300 -C 1.99493600 1.25306300 0.41510400 -C 2.96296800 0.23412800 0.92093300 -N 4.27184500 0.83660900 1.22913800 -C 5.23741200 0.10972200 1.89794800 -H 5.27720600 -0.95423700 1.69896300 -H 6.15316900 0.62651600 2.15482900 -H 0.80698400 2.74089000 0.80369300 -H 1.97804700 1.46965400 -0.65057600 -H 3.11843300 -0.55503700 0.17739200 -H 2.55868300 -0.25464600 1.82436900 -H 4.22048000 1.82091600 1.45401500 - -1D rotors: -* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. -* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Could not read energies -* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. -* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. -ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) -""", -) +# entry( +# index = 9, +# label = "N#CCC[CH2] + [Li] <=> C=C + [Li]N=C=C", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(162517,'cm^3/(mol*s)'), n=2.55635, Ea=(59.4607,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), +# longDesc = +# """ +# TS method summary for TS4 in N#CCC[CH2] + [Li] <=> C=C + [Li]N=C=C: + +# The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +# TS external symmetry: 1, TS optical isomers: 1 + +# Optimized TS geometry: +# Li 2.20866700 -3.26362100 0.69535500 +# N 2.76324600 -1.36738800 0.52284100 +# C 3.08763300 -0.25769800 0.42194700 +# C 3.55202200 1.05372200 0.27042400 +# C 5.61636500 0.76198000 -0.55956300 +# C 6.13960300 2.01125800 -0.73612200 +# H 5.99188800 2.56160300 -1.65835400 +# H 6.67588100 2.51773700 0.05829500 +# H 3.80464300 1.58961900 1.17622700 +# H 3.12229100 1.63338000 -0.53630400 +# H 5.22760700 0.20947200 -1.40717800 +# H 5.90695700 0.16590300 0.29781600 + + +# No rotors considered for this TS. +# ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +# """, +# ) + +# entry( +# index = 10, +# label = "O=COC[CH2] + [Li] <=> C=C + [Li]OC=O", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(419384,'cm^3/(mol*s)'), n=2.21898, Ea=(48.2832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.0247091484586592,B=2.5777645372278832,E=0.3431344611927818,L=9.346538089381045,A=0.8860009592023523,comment='')), +# longDesc = +# """ +# TS method summary for TS5 in O=COC[CH2] + [Li] <=> C=C + [Li]OC=O: + +# The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +# TS external symmetry: 1, TS optical isomers: 2 + +# Optimized TS geometry: +# Li 1.47146600 0.74106900 0.34679500 +# O 1.74203700 -0.90158000 -0.33076200 +# C 3.01837200 -0.90979200 0.01521300 +# O 3.16343900 0.14671400 0.94399000 +# C 5.05439400 1.01094500 0.89916500 +# C 5.82789100 0.09990700 1.55097100 +# H 6.29799000 -0.71908900 1.01934900 +# H 5.93637200 0.12012200 2.62899600 +# H 3.47455200 -1.85913300 0.33255600 +# H 5.03391400 1.04006800 -0.18277800 +# H 4.67644000 1.88053200 1.42227500 + +# 1D rotors: +# * Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +# * Invalidated! pivots: [5, 6], dihedral: [10, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +# ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files +# fit to dGsolv298 for library solvents: +# ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", +# "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +# "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +# "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +# "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +# MAE error: 2119.3556871894884 J/mol +# """, +# ) + +# entry( +# index = 11, +# label = "O=CCC[O] + [Li] <=> C=O + [Li]OC=C", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(1.74272e+07,'cm^3/(mol*s)'), n=2.05933, Ea=(-27.3358,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.2490249849978214,B=2.6960753668589854,E=2.1706425235190108,L=14.985510873166351,A=0.7334126588566799,comment='')), +# longDesc = +# """ +# TS method summary for TS6 in O=CCC[O] + [Li] <=> O=C + [Li]OC=C: + +# The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +# TS external symmetry: 1, TS optical isomers: 2 + +# Optimized TS geometry: +# Li -0.12483600 1.05743400 -1.25410700 +# O 1.46505300 0.73245600 -1.16275100 +# C 2.74034000 0.37502600 -1.09913800 +# C 3.04331700 -0.78995100 -0.24359400 +# C 5.23224300 -1.20192000 -0.57446500 +# O 5.53528300 -2.13497400 0.16495700 +# H 3.49482900 1.15012100 -1.25222600 +# H 3.09995100 -0.67302800 0.84369900 +# H 2.69585800 -1.77304600 -0.55668300 +# H 5.44674400 -0.15439900 -0.29353200 +# H 4.98321600 -1.36209900 -1.63871500 + +# 1D rotors: +# pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 0.15 kJ/mol (set as a FreeRotor) +# * Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 8], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +# ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files +# fit to dGsolv298 for library solvents: +# ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", +# "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +# "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +# "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +# "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +# MAE error: 1868.0308622468697 J/mol +# """, +# ) + +# entry( +# index = 12, +# label = "N=CCN[CH2] + [Li] <=> N=C + [Li]NC=C", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(2.45437e+09,'cm^3/(mol*s)'), n=0.869935, Ea=(-36.817,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), +# longDesc = +# """ +# TS method summary for TS9 in N=CCN[CH2] + [Li] <=> N=C + [Li]NC=C: + +# The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +# TS external symmetry: 1, TS optical isomers: 2 + +# Optimized TS geometry: +# Li 1.43792400 2.18346800 3.13495900 +# N 1.34945800 2.03367400 1.29552300 +# C 1.99493600 1.25306300 0.41510400 +# C 2.96296800 0.23412800 0.92093300 +# N 4.27184500 0.83660900 1.22913800 +# C 5.23741200 0.10972200 1.89794800 +# H 5.27720600 -0.95423700 1.69896300 +# H 6.15316900 0.62651600 2.15482900 +# H 0.80698400 2.74089000 0.80369300 +# H 1.97804700 1.46965400 -0.65057600 +# H 3.11843300 -0.55503700 0.17739200 +# H 2.55868300 -0.25464600 1.82436900 +# H 4.22048000 1.82091600 1.45401500 + +# 1D rotors: +# * Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +# * Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Could not read energies +# * Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +# * Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +# ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) +# """, +# ) entry( index = 13, @@ -1650,216 +1619,177 @@ """, ) -entry( - index = 42, - label = "O=CCC[CH2] + C[CH2] <=> C=C + CCOC=C", - degeneracy = 1.0, - kinetics = Arrhenius(A=(0.00014888,'cm^3/(mol*s)'), n=4.19462, Ea=(96.1568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.249762479827305,B=0.15073926135565738,E=0.365495135486543,L=3.0529218751533116,A=-0.05234289083492228,comment='')), - longDesc = -""" -TS method summary for TS2 in O=CCC[CH2] + C[CH2] <=> C=C + CCOC=C: - -The method that generated the best TS guess and its output used for the optimization: user guess 0 - - -TS external symmetry: 1, TS optical isomers: 2 - -Optimized TS geometry: -C 1.80499000 -0.31672700 -0.13698200 -C 3.11562500 -0.58331900 0.57687900 -H 2.96837500 -0.64397400 1.66347700 -H 3.84416000 0.21178900 0.37787500 -O 3.64516200 -1.82826200 0.10708300 -C 4.79558600 -2.24513600 0.72170700 -C 5.33927400 -3.54792400 0.32389400 -C 4.64293600 -3.98413200 -1.82976400 -C 5.01988400 -5.24577300 -2.16574500 -H 4.38950700 -6.10175000 -1.95087900 -H 5.99028500 -5.45304700 -2.60353700 -H 1.95689000 -0.25982400 -1.21717700 -H 1.38175600 0.63295900 0.20133600 -H 1.08171000 -1.10904600 0.06903800 -H 4.92338500 -1.88552200 1.74729600 -H 6.40068500 -3.60205000 0.10302900 -H 4.94526700 -4.44913500 0.79888300 -H 5.21896500 -3.12936800 -2.16467800 -H 3.63061500 -3.76903800 -1.51360500 - -1D rotors: -pivots: [1, 2], dihedral: [12, 1, 2, 5], rotor symmetry: 3, max scan energy: 12.42 kJ/mol -pivots: [2, 5], dihedral: [1, 2, 5, 6], rotor symmetry: 1, max scan energy: 21.66 kJ/mol -pivots: [5, 6], dihedral: [2, 5, 6, 7], rotor symmetry: 3, max scan energy: 30.90 kJ/mol -* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 16], invalidation reason: Two consecutive points are inconsistent by more than 10.51 kJ/molTwo consecutive points are inconsistent by more than 10.51 kJ/molTwo consecutive points are inconsistent by more than 10.60 kJ/mol -* Invalidated! pivots: [8, 9], dihedral: [18, 8, 9, 10], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. -ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files - fit to dGsolv298 for library solvents: - ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", - "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", - "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", - "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", - "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] - MAE error: 195.65591478399634 J/mol -""", -) - -entry( - index = 43, - label = "CCOC(=O)OC[CH2] + [Li] <=> C=C + [Li]OC(=O)OCC", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.5603e+07,'cm^3/(mol*s)'), n=1.70021, Ea=(38.7352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.1943783976602214,B=0.894154843812189,E=5.394280864555017,L=8.956244842828797,A=0.23494209646668668,comment='')), - longDesc = -""" -TS method summary for TS3 in CCOC(=O)OC[CH2] + [Li] <=> C=C + [Li]OC(=O)OCC: - -The method that generated the best TS guess and its output used for the optimization: user guess 0 - - -TS external symmetry: 1, TS optical isomers: 1 - -Optimized TS geometry: -Li 6.15090500 0.72133600 0.42432000 -C 0.69762600 -1.44643100 0.53480800 -C 2.11807200 -0.92420900 0.60007900 -O 2.38556900 -0.25306300 -0.65733700 -C 3.60042300 0.29329700 -0.82256500 -O 4.45641600 0.21443300 0.08917100 -O 3.73553900 0.85755400 -1.95701200 -C 5.57908600 1.62870500 -2.07928300 -C 5.58464500 2.22255700 -3.39086700 -H 5.26738000 3.24626900 -3.53806700 -H 5.88708100 1.65063700 -4.25790300 -H 0.45342500 -1.96207500 1.46758300 -H 0.57798900 -2.15182500 -0.29021500 -H -0.01338200 -0.62914800 0.39670900 -H 2.84317900 -1.73058800 0.73052300 -H 2.25294100 -0.21082900 1.41613000 -H 6.11245900 0.69387500 -1.93751400 -H 5.49418900 2.28581200 -1.21934500 - -1D rotors: -pivots: [2, 3], dihedral: [12, 2, 3, 4], rotor symmetry: 3, max scan energy: 12.87 kJ/mol -pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 32.24 kJ/mol -pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 2, max scan energy: 33.94 kJ/mol -* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 1], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. -pivots: [8, 9], dihedral: [17, 8, 9, 10], rotor symmetry: 2, max scan energy: 7.62 kJ/mol -ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files - fit to dGsolv298 for library solvents: - ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", - "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", - "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", - "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", - "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] - MAE error: 14583.764309070988 J/mol -""", -) - -entry( - index = 44, - label = "CCOC(=O)OC[CH2] + C[CH2] <=> C=C + CCOC(=O)OCC", - degeneracy = 1.0, - kinetics = Arrhenius(A=(20.523,'cm^3/(mol*s)'), n=2.58803, Ea=(182.358,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.7109399685673664,B=0.5561097043959204,E=0.394916410780481,L=4.3126161018203115,A=-0.0721543234535927,comment='')), - longDesc = -""" -TS method summary for TS4 in CCOC(=O)OC[CH2] + C[CH2] <=> C=C + CCOC(=O)OCC: - -The method that generated the best TS guess and its output used for the optimization: user guess 0 - - -TS external symmetry: 1, TS optical isomers: 2 - -Optimized TS geometry: -C 1.65518400 -1.33932100 -1.76538000 -C 1.68476400 -1.53804000 -0.42800400 -O 3.68496600 -0.66602300 -0.03318800 -C 4.60513800 -1.65814800 -0.02060600 -O 5.75382300 -1.20329200 0.60473400 -C 5.65511000 -0.89378100 2.00927500 -C 5.52569200 0.60020800 2.25601300 -O 4.87889000 -2.29493900 -1.18961300 -C 5.40351100 -1.47316800 -2.27215700 -C 5.67501200 -2.38331600 -3.45207000 -H 6.07206900 -1.80284300 -4.28995700 -H 6.40509500 -3.15166600 -3.18815800 -H 2.05331700 -2.07823000 -2.45038600 -H 1.27485600 -0.41797600 -2.19155400 -H 1.25203400 -0.82044500 0.25639900 -H 2.00216700 -2.48468800 -0.00918700 -H 6.57860000 -1.28138800 2.44770200 -H 4.81175700 -1.44529300 2.43354800 -H 6.36372700 1.14026100 1.80875700 -H 5.52429300 0.80017200 3.33224100 -H 4.59691200 0.98005100 1.82599400 -H 4.66607900 -0.70228700 -2.51649200 -H 6.31818600 -0.98426300 -1.92572100 -H 4.75944600 -2.88035100 -3.78232500 - -1D rotors: -* Invalidated! pivots: [1, 2], dihedral: [13, 1, 2, 15], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol -* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: -* Invalidated! pivots: [4, 8], dihedral: [3, 4, 8, 9], invalidation reason: Another conformer for TS4 exists which is 7.80 kJ/mol lower.Another conformer for TS4 exists which is 7.80 kJ/mol lower. But unable to propose troubleshooting methods. -pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 14.36 kJ/mol -pivots: [6, 7], dihedral: [5, 6, 7, 19], rotor symmetry: 3, max scan energy: 13.46 kJ/mol -pivots: [8, 9], dihedral: [4, 8, 9, 10], rotor symmetry: 1, max scan energy: 20.65 kJ/mol -pivots: [9, 10], dihedral: [8, 9, 10, 11], rotor symmetry: 3, max scan energy: 12.05 kJ/mol -ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files - fit to dGsolv298 for library solvents: - ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", - "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", - "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", - "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", - "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] - MAE error: 250.18842050131107 J/mol -""", -) +# entry( +# index = 42, +# label = "O=CCC[CH2] + C[CH2] <=> C=C + CCOC=C", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(0.00014888,'cm^3/(mol*s)'), n=4.19462, Ea=(96.1568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.249762479827305,B=0.15073926135565738,E=0.365495135486543,L=3.0529218751533116,A=-0.05234289083492228,comment='')), +# longDesc = +# """ +# TS method summary for TS2 in O=CCC[CH2] + C[CH2] <=> C=C + CCOC=C: + +# The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +# TS external symmetry: 1, TS optical isomers: 2 + +# Optimized TS geometry: +# C 1.80499000 -0.31672700 -0.13698200 +# C 3.11562500 -0.58331900 0.57687900 +# H 2.96837500 -0.64397400 1.66347700 +# H 3.84416000 0.21178900 0.37787500 +# O 3.64516200 -1.82826200 0.10708300 +# C 4.79558600 -2.24513600 0.72170700 +# C 5.33927400 -3.54792400 0.32389400 +# C 4.64293600 -3.98413200 -1.82976400 +# C 5.01988400 -5.24577300 -2.16574500 +# H 4.38950700 -6.10175000 -1.95087900 +# H 5.99028500 -5.45304700 -2.60353700 +# H 1.95689000 -0.25982400 -1.21717700 +# H 1.38175600 0.63295900 0.20133600 +# H 1.08171000 -1.10904600 0.06903800 +# H 4.92338500 -1.88552200 1.74729600 +# H 6.40068500 -3.60205000 0.10302900 +# H 4.94526700 -4.44913500 0.79888300 +# H 5.21896500 -3.12936800 -2.16467800 +# H 3.63061500 -3.76903800 -1.51360500 + +# 1D rotors: +# pivots: [1, 2], dihedral: [12, 1, 2, 5], rotor symmetry: 3, max scan energy: 12.42 kJ/mol +# pivots: [2, 5], dihedral: [1, 2, 5, 6], rotor symmetry: 1, max scan energy: 21.66 kJ/mol +# pivots: [5, 6], dihedral: [2, 5, 6, 7], rotor symmetry: 3, max scan energy: 30.90 kJ/mol +# * Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 16], invalidation reason: Two consecutive points are inconsistent by more than 10.51 kJ/molTwo consecutive points are inconsistent by more than 10.51 kJ/molTwo consecutive points are inconsistent by more than 10.60 kJ/mol +# * Invalidated! pivots: [8, 9], dihedral: [18, 8, 9, 10], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +# ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files +# fit to dGsolv298 for library solvents: +# ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", +# "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +# "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +# "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +# "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +# MAE error: 195.65591478399634 J/mol +# """, +# ) + +# entry( +# index = 43, +# label = "CCOC(=O)OC[CH2] + [Li] <=> C=C + [Li]OC(=O)OCC", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(9.5603e+07,'cm^3/(mol*s)'), n=1.70021, Ea=(38.7352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.1943783976602214,B=0.894154843812189,E=5.394280864555017,L=8.956244842828797,A=0.23494209646668668,comment='')), +# longDesc = +# """ +# TS method summary for TS3 in CCOC(=O)OC[CH2] + [Li] <=> C=C + [Li]OC(=O)OCC: + +# The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +# TS external symmetry: 1, TS optical isomers: 1 + +# Optimized TS geometry: +# Li 6.15090500 0.72133600 0.42432000 +# C 0.69762600 -1.44643100 0.53480800 +# C 2.11807200 -0.92420900 0.60007900 +# O 2.38556900 -0.25306300 -0.65733700 +# C 3.60042300 0.29329700 -0.82256500 +# O 4.45641600 0.21443300 0.08917100 +# O 3.73553900 0.85755400 -1.95701200 +# C 5.57908600 1.62870500 -2.07928300 +# C 5.58464500 2.22255700 -3.39086700 +# H 5.26738000 3.24626900 -3.53806700 +# H 5.88708100 1.65063700 -4.25790300 +# H 0.45342500 -1.96207500 1.46758300 +# H 0.57798900 -2.15182500 -0.29021500 +# H -0.01338200 -0.62914800 0.39670900 +# H 2.84317900 -1.73058800 0.73052300 +# H 2.25294100 -0.21082900 1.41613000 +# H 6.11245900 0.69387500 -1.93751400 +# H 5.49418900 2.28581200 -1.21934500 + +# 1D rotors: +# pivots: [2, 3], dihedral: [12, 2, 3, 4], rotor symmetry: 3, max scan energy: 12.87 kJ/mol +# pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 32.24 kJ/mol +# pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 2, max scan energy: 33.94 kJ/mol +# * Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 1], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +# pivots: [8, 9], dihedral: [17, 8, 9, 10], rotor symmetry: 2, max scan energy: 7.62 kJ/mol +# ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files +# fit to dGsolv298 for library solvents: +# ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", +# "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +# "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +# "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +# "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +# MAE error: 14583.764309070988 J/mol +# """, +# ) + +# entry( +# index = 44, +# label = "CCOC(=O)OC[CH2] + C[CH2] <=> C=C + CCOC(=O)OCC", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(20.523,'cm^3/(mol*s)'), n=2.58803, Ea=(182.358,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.7109399685673664,B=0.5561097043959204,E=0.394916410780481,L=4.3126161018203115,A=-0.0721543234535927,comment='')), +# longDesc = +# """ +# TS method summary for TS4 in CCOC(=O)OC[CH2] + C[CH2] <=> C=C + CCOC(=O)OCC: + +# The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +# TS external symmetry: 1, TS optical isomers: 2 + +# Optimized TS geometry: +# C 1.65518400 -1.33932100 -1.76538000 +# C 1.68476400 -1.53804000 -0.42800400 +# O 3.68496600 -0.66602300 -0.03318800 +# C 4.60513800 -1.65814800 -0.02060600 +# O 5.75382300 -1.20329200 0.60473400 +# C 5.65511000 -0.89378100 2.00927500 +# C 5.52569200 0.60020800 2.25601300 +# O 4.87889000 -2.29493900 -1.18961300 +# C 5.40351100 -1.47316800 -2.27215700 +# C 5.67501200 -2.38331600 -3.45207000 +# H 6.07206900 -1.80284300 -4.28995700 +# H 6.40509500 -3.15166600 -3.18815800 +# H 2.05331700 -2.07823000 -2.45038600 +# H 1.27485600 -0.41797600 -2.19155400 +# H 1.25203400 -0.82044500 0.25639900 +# H 2.00216700 -2.48468800 -0.00918700 +# H 6.57860000 -1.28138800 2.44770200 +# H 4.81175700 -1.44529300 2.43354800 +# H 6.36372700 1.14026100 1.80875700 +# H 5.52429300 0.80017200 3.33224100 +# H 4.59691200 0.98005100 1.82599400 +# H 4.66607900 -0.70228700 -2.51649200 +# H 6.31818600 -0.98426300 -1.92572100 +# H 4.75944600 -2.88035100 -3.78232500 + +# 1D rotors: +# * Invalidated! pivots: [1, 2], dihedral: [13, 1, 2, 15], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol +# * Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: +# * Invalidated! pivots: [4, 8], dihedral: [3, 4, 8, 9], invalidation reason: Another conformer for TS4 exists which is 7.80 kJ/mol lower.Another conformer for TS4 exists which is 7.80 kJ/mol lower. But unable to propose troubleshooting methods. +# pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 14.36 kJ/mol +# pivots: [6, 7], dihedral: [5, 6, 7, 19], rotor symmetry: 3, max scan energy: 13.46 kJ/mol +# pivots: [8, 9], dihedral: [4, 8, 9, 10], rotor symmetry: 1, max scan energy: 20.65 kJ/mol +# pivots: [9, 10], dihedral: [8, 9, 10, 11], rotor symmetry: 3, max scan energy: 12.05 kJ/mol +# ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files +# fit to dGsolv298 for library solvents: +# ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", +# "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", +# "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", +# "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", +# "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] +# MAE error: 250.18842050131107 J/mol +# """, +# ) entry( index = 45, label = "[Li]OC(=O)OC[CH2] + C[CH2] <=> C=C + [Li]OC(=O)OCC", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.734475,'cm^3/(mol*s)'), n=3.69312, Ea=(202.73,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.4561557547476465,B=2.2803199654633044,E=1.3183361925504222,L=11.121493210990602,A=0.5459030628779227,comment='')), + kinetics = Arrhenius(A=(1.60363e+10,'m^3/(mol*s)'), n=-1.06749, Ea=(2.37772,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.80611, dn = +|- 0.142081, dEa = +|- 0.590342 kJ/mol"""), longDesc = """ -TS method summary for TS5 in [Li]OC(=O)OC[CH2] + C[CH2] <=> C=C + [Li]OC(=O)OCC: - -The method that generated the best TS guess and its output used for the optimization: user guess 0 - - -TS external symmetry: 1, TS optical isomers: 2 - -Optimized TS geometry: -C 0.67288600 -1.17516800 0.31294700 -C 2.06435500 -1.66195100 0.67939600 -H 2.18645600 -1.69956000 1.76596700 -H 2.25015400 -2.66470800 0.28021300 -Li 3.64481700 0.47057400 -1.10250800 -O 5.09535600 -0.55989900 -0.88559200 -C 4.47601700 -1.30189500 -0.03667000 -O 3.03995900 -0.76927000 0.12909600 -O 4.95765600 -1.40359200 1.23187000 -C 7.59816500 -0.88988500 1.21102200 -C 7.68720200 -2.15273000 0.78372600 -H 7.92758900 -2.96752900 1.45825400 -H 7.49700000 -2.40859500 -0.25216300 -H 0.49240700 -0.16951500 0.70265000 -H -0.08183600 -1.84165200 0.74047600 -H 0.53369900 -1.16144200 -0.77201300 -H 7.76951000 -0.62851800 2.24971700 -H 7.33726200 -0.08794200 0.53227400 - -1D rotors: -pivots: [1, 2], dihedral: [14, 1, 2, 8], rotor symmetry: 3, max scan energy: 14.10 kJ/mol -* Invalidated! pivots: [2, 8], dihedral: [1, 2, 8, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol -* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molTwo consecutive points are inconsistent by more than 0.24 kJ/mol -* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 2], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molTwo consecutive points are inconsistent by more than 0.08 kJ/mol -* Invalidated! pivots: [10, 11], dihedral: [17, 10, 11, 12], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. -ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files - fit to dGsolv298 for library solvents: - ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", - "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", - "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", - "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", - "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] - MAE error: 1431.1465293831595 J/mol +Computed using CVTST +ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p) """, ) From 3dc253e0eaeabf41791156028b26212c89dd166d Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Sat, 9 Mar 2024 18:27:34 -0800 Subject: [PATCH 73/81] add new Lithium analogy reactions here we move to a higher up rule in the tree to estimate this particular reaction --- .../LithiumAnalogyKinetics/dictionary.txt | 21 +++++++++++++++++++ .../LithiumAnalogyKinetics/reactions.py | 14 +++++++++++++ 2 files changed, 35 insertions(+) diff --git a/input/kinetics/libraries/LithiumAnalogyKinetics/dictionary.txt b/input/kinetics/libraries/LithiumAnalogyKinetics/dictionary.txt index 45dac39797..4e6cb3bfa7 100644 --- a/input/kinetics/libraries/LithiumAnalogyKinetics/dictionary.txt +++ b/input/kinetics/libraries/LithiumAnalogyKinetics/dictionary.txt @@ -1075,3 +1075,24 @@ multiplicity 2 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {6,S} 16 Li u0 p0 c0 {10,S} + +[Li]CCO[C]1OCCO1 +multiplicity 2 +1 Li u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 O u0 p2 c0 {3,S} {5,S} +5 C u1 p0 c0 {4,S} {6,S} {9,S} +6 O u0 p2 c0 {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} +8 C u0 p0 c0 {7,S} {9,S} {16,S} {17,S} +9 O u0 p2 c0 {5,S} {8,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} + diff --git a/input/kinetics/libraries/LithiumAnalogyKinetics/reactions.py b/input/kinetics/libraries/LithiumAnalogyKinetics/reactions.py index 9dad50e150..b2e9d3c60b 100644 --- a/input/kinetics/libraries/LithiumAnalogyKinetics/reactions.py +++ b/input/kinetics/libraries/LithiumAnalogyKinetics/reactions.py @@ -28,3 +28,17 @@ analogy to [Li]OC(=O)OC[CH2] + C[CH2] <=> C=C + [Li]OC(=O)OCC """, ) + +entry( + index = 2, + label = "O1CCO[C]1OC2(O[Li])OCCO2 <=> O=C1OCCO1 + [Li]O[C]1OCCO1", + degeneracy = 1.0, + kinetics = ArrheniusBM(A=(1.64384e+31,'s^-1'), n=-4.72524, w0=(741100,'J/mol'), E0=(9911.42,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2101947124094859, var=22.757813031131217, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-3R-R_5R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-3R-R_5R!H->C + Total Standard Deviation in ln(k): 10.091746105650293"""), + longDesc = +""" +Higher up rule Root_Ext-3R-R_5R!H->C in 1,2_Elimination_LiR +""", +) + + \ No newline at end of file From 9148f3b5f4b4fa1d57a839de81488a4837f5fa52 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Sat, 9 Mar 2024 18:28:31 -0800 Subject: [PATCH 74/81] integrate adsorption data from Pynta calculations --- input/thermo/groups/adsorptionLi.py | 52 +++++++++++++++++++++-------- 1 file changed, 39 insertions(+), 13 deletions(-) diff --git a/input/thermo/groups/adsorptionLi.py b/input/thermo/groups/adsorptionLi.py index 33b46c3c09..c3ab188bc0 100644 --- a/input/thermo/groups/adsorptionLi.py +++ b/input/thermo/groups/adsorptionLi.py @@ -73,7 +73,7 @@ thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([-0.07,1.05,1.77,2.43,2.8,3.08,3.39],'cal/(mol*K)'), - H298 = (-2,'eV/molecule'), + H298 = (-90,'kcal/mol'), S298 = (-38.17,'cal/(mol*K)'), ), shortDesc = """""", @@ -96,10 +96,10 @@ thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([-0.45,0.61,1.42,2.02,2.81,3.26,3.73],'cal/(mol*K)'), - H298 = (-0.5,'eV/molecule'), - S298 = (-32.73,'cal/(mol*K)'), + H298 = (-113.34,'kcal/mol'), + S298 = (-275.19,'J/(mol*K)'), ), - shortDesc = """""", + shortDesc = """based on CC#X""", longDesc = """ CR3 @@ -121,10 +121,10 @@ thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([1.09,1.82,2.2,2.42,2.65,2.75,2.86],'cal/(mol*K)'), - H298 = (-1.88,'eV/molecule'), - S298 = (-33.89,'cal/(mol*K)'), + H298 = (-74.905,'kcal/mol'), + S298 = (-161.323,'J/(mol*K)'), ), - shortDesc = """Came from OH single-bonded on Pt(111)""", + shortDesc = """based on """, longDesc = """ R @@ -148,8 +148,8 @@ thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([1.09,1.82,2.2,2.42,2.65,2.75,2.86],'cal/(mol*K)'), - H298 = (-4.33,'eV/molecule'), - S298 = (-26,'cal/(mol*K)'), + H298 = (-183.06,'kcal/mol'), + S298 = (11.86,'J/(mol*K)'), ), shortDesc = """""", longDesc = @@ -174,8 +174,8 @@ thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([1.09,1.82,2.2,2.42,2.65,2.75,2.86],'cal/(mol*K)'), - H298 = (-0.9,'eV/molecule'), - S298 = (-26,'cal/(mol*K)'), + H298 = (-63.07,'kcal/mol'), + S298 = (-7.91,'J/(mol*K)'), ), shortDesc = """""", longDesc = @@ -200,8 +200,8 @@ thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([1.09,1.82,2.2,2.42,2.65,2.75,2.86],'cal/(mol*K)'), - H298 = (-2.77,'eV/molecule'), - S298 = (-34,'cal/(mol*K)'), + H298 = (-74.905,'kcal/mol'), + S298 = (-161.323,'J/(mol*K)'), ), shortDesc = """Came from OH single-bonded on Pt(111)""", longDesc = @@ -261,6 +261,31 @@ facet = "110", ) +entry( + index = 9, + label = "N*", + group = +""" +1 * X u0 {2,S} +2 N ux {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([1.09,1.82,2.2,2.42,2.65,2.75,2.86],'cal/(mol*K)'), + H298 = (-140.84,'kcal/mol'), + S298 = (167.97,'J/(mol*K)'), + ), + shortDesc = """based on N#X""", + longDesc = +""" + H + | +*********** +""", +metal = "Li", +facet = "110", +) + tree( """ L1: R* @@ -270,6 +295,7 @@ L4: OH* L3: F* L3: H* + L3: N* L2: R*vdW L3: O*vdW """ From 7fd67a555126e94a3f458a2fabf572ff2def7107 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Sat, 9 Mar 2024 18:31:25 -0800 Subject: [PATCH 75/81] add LithiumSurface thermo library based on Pynta calculations with a simple reaction error cancellation scheme --- input/thermo/libraries/LithiumSurface.py | 135 +++++++++++++++++++++++ 1 file changed, 135 insertions(+) create mode 100644 input/thermo/libraries/LithiumSurface.py diff --git a/input/thermo/libraries/LithiumSurface.py b/input/thermo/libraries/LithiumSurface.py new file mode 100644 index 0000000000..15413505bb --- /dev/null +++ b/input/thermo/libraries/LithiumSurface.py @@ -0,0 +1,135 @@ +name = "LithiumSurface" +shortDesc = "" +longDesc = """ +Thermochemistry for Pynta with H298 and S298 from BEEF-vdW using Harmonic assumptions on Li110 using Simple Reaction Error Cancelling Schemes +Cp data is taken from surfaceThermoPt111 +""" +entry( + index = 1, + label = "vacant", + molecule = +""" +1 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(1000.0,'K'), Tmax=(3000.0, 'K')), + ], + Tmin = (298.0, 'K'), + Tmax = (3000.0, 'K'), + ), + metal = "Li", + facet = "110", +) + +entry( + index = 2, + label = "HX", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.49222,-0.0248622,0.000156469,-3.19754e-07,2.2211e-10,-7275.62,-5.29516], Tmin=(10,'K'), Tmax=(459.908,'K')), NASAPolynomial(coeffs=[0.0569449,0.00612859,-4.97169e-06,1.76395e-09,-2.27644e-13,-7339.33,-1.61358], Tmin=(459.908,'K'), Tmax=(3000,'K'))], Tmin=(10,'K'), Tmax=(3000,'K'), E0=(-60.4935,'kJ/mol'), Cp0=(10.4048,'J/(mol*K)'), CpInf=(24.3158,'J/(mol*K)')), + longDesc = u"""Used H2 + 2X => 2 HX""", + metal = "Li", + facet = "110", +) + +entry( + index = 2, + label = "FX", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 F u0 p3 c0 {1,S} +""", + thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.50565,-0.0185736,0.000129335,-3.00079e-07,2.35921e-10,-68044.4,-9.56038], Tmin=(10,'K'), Tmax=(411.404,'K')), NASAPolynomial(coeffs=[1.83169,0.00277731,-2.46573e-06,9.30911e-10,-1.25477e-13,-68114.2,-8.42952], Tmin=(411.404,'K'), Tmax=(3000,'K'))], Tmin=(10,'K'), Tmax=(3000,'K'), E0=(-565.748,'kJ/mol'), Cp0=(19.4659,'J/(mol*K)'), CpInf=(24.7538,'J/(mol*K)')), + longDesc = u"""Used F2 + 2X => 2 FX""", + metal = "Li", + facet = "110", +) + +entry( + index = 3, + label = "O=X", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 O u0 p2 c0 {1,D} +""", + thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.50565,-0.0185736,0.000129335,-3.00079e-07,2.35921e-10,-70781.2,-10.9592], Tmin=(10,'K'), Tmax=(411.404,'K')), NASAPolynomial(coeffs=[1.83169,0.00277731,-2.46573e-06,9.30911e-10,-1.25477e-13,-70851,-9.82833], Tmin=(411.404,'K'), Tmax=(3000,'K'))], Tmin=(10,'K'), Tmax=(3000,'K'), E0=(-588.503,'kJ/mol'), Cp0=(19.4659,'J/(mol*K)'), CpInf=(24.7538,'J/(mol*K)')), + longDesc = u"""Used O2 + 2X => 2 O=X""", + metal = "Li", + facet = "110", +) + +entry( + index = 4, + label = "OX", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +""", + thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.30087,-0.0267655,0.000181442,-4.08695e-07,3.11012e-10,-60381.4,-18.9524], Tmin=(10,'K'), Tmax=(429.065,'K')), NASAPolynomial(coeffs=[3.59746,0.00272646,-1.83914e-06,6.58692e-10,-9.00975e-14,-60532.1,-18.6141], Tmin=(429.065,'K'), Tmax=(3000,'K'))], Tmin=(10,'K'), Tmax=(3000,'K'), E0=(-502.035,'kJ/mol'), Cp0=(33.6497,'J/(mol*K)'), CpInf=(46.0242,'J/(mol*K)')), + longDesc = u"""Used H2O + 2X => HOX + HX""", + metal = "Li", + facet = "110", +) + +entry( + index = 5, + label = "N#X", + molecule = +""" +1 X u0 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", + thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.25331,-0.0251248,0.000173476,-3.98588e-07,3.10612e-10,-14324.1,-8.83576], Tmin=(10,'K'), Tmax=(414.234,'K')), NASAPolynomial(coeffs=[1.28051,0.00401087,-3.51617e-06,1.3163e-09,-1.76413e-13,-14412.9,-7.04436], Tmin=(414.234,'K'), Tmax=(3000,'K'))], Tmin=(10,'K'), Tmax=(3000,'K'), E0=(-119.09,'kJ/mol'), Cp0=(16.8758,'J/(mol*K)'), CpInf=(24.6591,'J/(mol*K)')), + longDesc = u"""Used N2 + 2X => 2 NX""", + metal = "Li", + facet = "110", +) + +entry( + index = 6, + label = "CC#X", + molecule = +""" +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA(polynomials=[NASAPolynomial(coeffs=[6.11001,-0.0415887,0.000238604,-4.29989e-07,2.69555e-10,10276.6,-26.2267], Tmin=(10,'K'), Tmax=(484.867,'K')), NASAPolynomial(coeffs=[1.49191,0.0177524,-1.06939e-05,3.14203e-09,-3.5937e-13,10474.7,-9.86497], Tmin=(484.867,'K'), Tmax=(3000,'K'))], Tmin=(10,'K'), Tmax=(3000,'K'), E0=(85.4499,'kJ/mol'), Cp0=(47.1245,'J/(mol*K)'), CpInf=(113.506,'J/(mol*K)')), + longDesc = u"""Used N#CC + 2X => N#X + CC#X""", + metal = "Li", + facet = "110", +) + +entry( + index = 6, + label = "XOC[=O]OX", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 O u0 p2 c0 {3,S} {6,S} +6 X u0 p0 c0 {5,S} +""", + thermo = NASA(polynomials=[NASAPolynomial(coeffs=[6.76894,-0.039618,0.00022937,-4.16434e-07,2.56995e-10,-131204,-25.3197], Tmin=(10,'K'), Tmax=(512.853,'K')), NASAPolynomial(coeffs=[3.54376,0.0139739,-1.0549e-05,3.55937e-09,-4.43134e-13,-131248,-15.5597], Tmin=(512.853,'K'), Tmax=(3000,'K'))], Tmin=(10,'K'), Tmax=(3000,'K'), E0=(-1090.9,'kJ/mol'), Cp0=(52.7942,'J/(mol*K)'), CpInf=(89.2455,'J/(mol*K)')), + longDesc = u"""Used O=C1OCCO1+ 2X => C2H4 + XOC[=O]OX""", + metal = "Li", + facet = "110", +) \ No newline at end of file From 33f2211c5e3bf8e8a526103742c5fa41aa2598b3 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Sat, 9 Mar 2024 18:32:23 -0800 Subject: [PATCH 76/81] add lithium surface kinetics libraries based on Pynta calculations --- .../libraries/LithiumSurface/dictionary.txt | 143 ++++++++++++++ .../libraries/LithiumSurface/reactions.py | 98 ++++++++++ .../LithiumSurfaceAnalogy/dictionary.txt | 176 ++++++++++++++++++ .../LithiumSurfaceAnalogy/reactions.py | 30 +++ 4 files changed, 447 insertions(+) create mode 100644 input/kinetics/libraries/LithiumSurface/dictionary.txt create mode 100644 input/kinetics/libraries/LithiumSurface/reactions.py create mode 100644 input/kinetics/libraries/LithiumSurfaceAnalogy/dictionary.txt create mode 100644 input/kinetics/libraries/LithiumSurfaceAnalogy/reactions.py diff --git a/input/kinetics/libraries/LithiumSurface/dictionary.txt b/input/kinetics/libraries/LithiumSurface/dictionary.txt new file mode 100644 index 0000000000..a8a1807219 --- /dev/null +++ b/input/kinetics/libraries/LithiumSurface/dictionary.txt @@ -0,0 +1,143 @@ + +X +1 X u0 p0 c0 + +NCCH3 +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} + +NCX +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 X u0 p0 c0 {2,S} + +HX +1 H u0 p0 c0 {2,S} +2 X u0 p0 c0 {1,S} + +CH2CNX +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,D} {5,D} +5 N u0 p1 c0 {4,D} {6,S} +6 X u0 p0 c0 {5,S} + +LiOCOOCH2CH2X +1 Li u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 O u0 p2 c0 {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 X u0 p0 c0 {9,S} + +LiOCH2CH2X +1 Li u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 X u0 p0 c0 {6,S} + +CO2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} + +C2H4 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +LiOCOOX +1 Li u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 O u0 p2 c0 {3,S} {6,S} +6 X u0 p0 c0 {5,S} + +LiOX +1 Li u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 X u0 p0 c0 {2,S} + +LiOCOOCH2CH2OCOOLi +1 Li u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 O u0 p2 c0 {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 O u0 p2 c0 {9,S} {13,S} +13 C u0 p0 c0 {12,S} {14,D} {15,S} +14 O u0 p2 c0 {13,D} +15 O u0 p2 c0 {13,S} {16,S} +16 Li u0 p0 c0 {15,S} + +XOCOOX +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 O u0 p2 c0 {3,S} {6,S} +6 X u0 p0 c0 {5,S} + +OX +1 O u0 p2 c0 {2,D} +2 X u0 p0 c0 {1,D} + +LiNCCH3X +1 Li u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 X u0 p0 c0 {3,S} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +LiNX +1 Li u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 X u0 p0 c0 {2,D} + +CH3CX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 C u0 p0 c0 {1,S} {6,T} +6 X u0 p0 c0 {5,T} + + + + diff --git a/input/kinetics/libraries/LithiumSurface/reactions.py b/input/kinetics/libraries/LithiumSurface/reactions.py new file mode 100644 index 0000000000..aa6e6372ea --- /dev/null +++ b/input/kinetics/libraries/LithiumSurface/reactions.py @@ -0,0 +1,98 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "LithiumSurface" +shortDesc = u"" +longDesc = u""" +Reactions calculated with BEEF-vdW on Libcc110 with Pynta +""" + + +# entry( +# index = 1, +# label = "NCCH3 + X + X <=> CH3X + NCX", +# kinetics = SurfaceArrhenius(A=(7.21071e-50,'m^5/(molecules^2*s)'), n=2.61372, Ea=(-81.9951,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), +# Tmax=(2500,'K'), +# comment="""Fitted to 50 data points; dA = *|/ 1.09361, dn = +|- 0.0113301, dEa = +|- 0.0787021 kJ/mol"""), +# shortDesc = u"""""", +# longDesc = u"""""", +# metal = "Li", +# facet = "110", +# ) + +# entry( +# index = 2, +# label = "NCCH3 + X + X <=> HX + CH2CNX", +# kinetics = SurfaceArrhenius(A=(2.07084e-51,'m^5/(molecules^2*s)'), n=3.09905, Ea=(-37.6145,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), +# comment="""Fitted to 50 data points; dA = *|/ 1.1121, dn = +|- 0.0134532, dEa = +|- 0.0934501 kJ/mol"""), +# shortDesc = u"""note this was not a target reaction NCCH3 + Li + Li => HX + NCCH2X was targetted and resulting in three TSs for this reaction""", +# longDesc = u"""""", +# metal = "Li", +# facet = "110", +# ) + +entry( + index = 3, + label = "LiOCOOCH2CH2X <=> CO2 + LiOCH2CH2X", + kinetics = SurfaceArrhenius(A=(2.66452e+11,'s^-1'), n=1.27462, Ea=(70.1461,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), + comment="""Fitted to 50 data points; dA = *|/ 1.11209, dn = +|- 0.0134516, dEa = +|- 0.0934388 kJ/mol"""), + shortDesc = u"""""", + longDesc = u"""""", + metal = "Li", + facet = "110", +) + +entry( + index = 4, + label = "LiOCOOCH2CH2X + X <=> C2H4 + LiOCOOX + X", + kinetics = SurfaceArrhenius(A=(3.5183e-07,'m^2/(molecule*s)'), n=0.128046, Ea=(-11.0304,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), + comment="""Fitted to 50 data points; dA = *|/ 1.05314, dn = +|- 0.00655564, dEa = +|- 0.0455374 kJ/mol"""), + shortDesc = u"""""", + longDesc = u"""""", + metal = "Li", + facet = "110", +) + +entry( + index = 5, + label = "LiOCOOX + X <=> CO2 + LiOX + X", + kinetics = SurfaceArrhenius(A=(3.5183e-07,'m^2/(molecule*s)'), n=0.128046, Ea=(-11.0304,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), + comment="""Fitted to 50 data points; dA = *|/ 1.05314, dn = +|- 0.00655564, dEa = +|- 0.0455374 kJ/mol"""), + shortDesc = u"""""", + longDesc = u"""""", + metal = "Li", + facet = "110", +) + +# entry( +# index = 6, +# label = "LiOCOOCH2CH2X + LiOCOOX <=> LiOCOOCH2CH2OCOOLi + X + X", +# kinetics = SurfaceArrhenius(A=(7.76425e-10,'m^2/(molecule*s)'), n=1.17184, Ea=(224.131,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), +# comment="""Fitted to 50 data points; dA = *|/ 1.05424, dn = +|- 0.00668821, dEa = +|- 0.0464584 kJ/mol"""), +# shortDesc = u"""""", +# longDesc = u"""""", +# metal = "Li", +# facet = "110", +# ) + +entry( + index = 7, + label = "XOCOOX <=> CO2 + OX + X", + kinetics = SurfaceArrhenius(A=(1.10312e+12,'s^-1'), n=0.682037, Ea=(95.3188,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), + comment="""Fitted to 50 data points; dA = *|/ 1.2104, dn = +|- 0.0241775, dEa = +|- 0.167944 kJ/mol"""), + shortDesc = u"""""", + longDesc = u"""""", + metal = "Li", + facet = "110", +) + +entry( + index = 8, + label = "LiNCCH3X + X <=> LiNX + CH3CX", + kinetics = SurfaceArrhenius(A=(7.71978e-11,'m^2/(molecule*s)'), n=1.32625, Ea=(170.986,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), + comment="""Fitted to 50 data points; dA = *|/ 1.03899, dn = +|- 0.00484281, dEa = +|- 0.0336396 kJ/mol"""), + shortDesc = u"""""", + longDesc = u"""""", + metal = "Li", + facet = "110", +) \ No newline at end of file diff --git a/input/kinetics/libraries/LithiumSurfaceAnalogy/dictionary.txt b/input/kinetics/libraries/LithiumSurfaceAnalogy/dictionary.txt new file mode 100644 index 0000000000..d32bf18df8 --- /dev/null +++ b/input/kinetics/libraries/LithiumSurfaceAnalogy/dictionary.txt @@ -0,0 +1,176 @@ + +X +1 X u0 p0 c0 + +NCCH3 +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} + +NCX +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 X u0 p0 c0 {2,S} + +HX +1 H u0 p0 c0 {2,S} +2 X u0 p0 c0 {1,S} + +CH2CNX +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,D} {5,D} +5 N u0 p1 c0 {4,D} {6,S} +6 X u0 p0 c0 {5,S} + +LiOCOOCH2CH2X +1 Li u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 O u0 p2 c0 {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 X u0 p0 c0 {9,S} + +LiOCH2CH2X +1 Li u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 X u0 p0 c0 {6,S} + +CO2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} + +C2H4 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +LiOCOOX +1 Li u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 O u0 p2 c0 {3,S} {6,S} +6 X u0 p0 c0 {5,S} + +LiOX +1 Li u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 X u0 p0 c0 {2,S} + +LiOCOOCH2CH2OCOOLi +1 Li u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 O u0 p2 c0 {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 O u0 p2 c0 {9,S} {13,S} +13 C u0 p0 c0 {12,S} {14,D} {15,S} +14 O u0 p2 c0 {13,D} +15 O u0 p2 c0 {13,S} {16,S} +16 Li u0 p0 c0 {15,S} + +XOCOOX +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 O u0 p2 c0 {3,S} {6,S} +6 X u0 p0 c0 {5,S} + +OX +1 O u0 p2 c0 {2,D} +2 X u0 p0 c0 {1,D} + +LiNCCH3X +1 Li u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 X u0 p0 c0 {3,S} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +LiNX +1 Li u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 X u0 p0 c0 {2,D} + +CH3CX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 C u0 p0 c0 {1,S} {6,T} +6 X u0 p0 c0 {5,T} + +LiOCOOCH2CH2CH2CH2OCOOLi +1 Li u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 O u0 p2 c0 {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +16 H u0 p0 c0 {15,S} +17 H u0 p0 c0 {15,S} +18 O u0 p2 c0 {15,S} {19,S} +19 C u0 p0 c0 {18,S} {20,D} {21,S} +20 O u0 p2 c0 {19,D} +21 O u0 p2 c0 {19,S} {22,S} +22 Li u0 p0 c0 {21,S} + +LiOCOOOCOOLi +1 Li u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 O u0 p2 c0 {3,S} {6,S} +6 O u0 p2 c0 {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {9,S} +8 O u0 p2 c0 {7,D} +9 O u0 p2 c0 {7,S} {10,S} +10 Li u0 p0 c0 {9,S} + diff --git a/input/kinetics/libraries/LithiumSurfaceAnalogy/reactions.py b/input/kinetics/libraries/LithiumSurfaceAnalogy/reactions.py new file mode 100644 index 0000000000..a19251b9db --- /dev/null +++ b/input/kinetics/libraries/LithiumSurfaceAnalogy/reactions.py @@ -0,0 +1,30 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "LithiumSurfaceAnalogy" +shortDesc = u"" +longDesc = u""" +Analogies to Reactions calculated with BEEF-vdW on Libcc110 with Pynta +""" + +#CFG: O2 is a special case: we need to treat it separately +# reverse of R10 +# entry( +# index = 1, +# label = "LiOCOOCH2CH2X + LiOCOOCH2CH2X <=> LiOCOOCH2CH2CH2CH2OCOOLi + X + X", +# kinetics = SurfaceArrhenius(A=(7.76425e-10,'m^2/(molecule*s)'), n=1.17184, Ea=(224.131,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), +# comment="""Fitted to 50 data points; dA = *|/ 1.05424, dn = +|- 0.00668821, dEa = +|- 0.0464584 kJ/mol"""), +# shortDesc = u"""analogy to LiOCOOCH2CH2X + LiOCOOX <=> LiOCOOCH2CH2OCOOLi + X + X""", +# longDesc = u"""""", +# metal = "Li", +# ) + +# entry( +# index = 2, +# label = "LiOCOOX + LiOCOOX <=> LiOCOOOCOOLi + X + X", +# kinetics = SurfaceArrhenius(A=(7.76425e-10,'m^2/(molecule*s)'), n=1.17184, Ea=(224.131,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), +# comment="""Fitted to 50 data points; dA = *|/ 1.05424, dn = +|- 0.00668821, dEa = +|- 0.0464584 kJ/mol"""), +# shortDesc = u"""analogy to LiOCOOCH2CH2X + LiOCOOX <=> LiOCOOCH2CH2OCOOLi + X + X""", +# longDesc = u"""""", +# metal = "Li", +# ) \ No newline at end of file From ce20ae339d8e41d57d1ca3d77c397ad1f357aa56 Mon Sep 17 00:00:00 2001 From: ssun30 Date: Fri, 12 Jul 2024 10:36:28 -0400 Subject: [PATCH 77/81] Uncommented some PCET family rules --- .../rules.py | 32 ++++----- .../rules.py | 32 ++++----- .../rules.py | 40 +++++------ .../rules.py | 66 +++++++++---------- 4 files changed, 85 insertions(+), 85 deletions(-) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/rules.py index 67a06429f2..5716558a8c 100644 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/rules.py +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/rules.py @@ -7,20 +7,20 @@ Surface adsorption of a single radical forming a single bond to the surface site """ -# entry( -# index = 1, -# label = "Adsorbate;Proton;Electron", -# kinetics = SurfaceChargeTransfer( -# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ -# n = 0, # temperature coeff, 0 default -# V0 = None, # Reference potential -# Ea = (15, 'kJ/mol'), # activation energy at the reversible potential -# Tmin = (200, 'K'), -# Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff -# ), -# rank = 0, -# shortDesc = u"""Default""", -# longDesc = u"""https://doi.org/10.1021/jp4100608""" -# ) +entry( + index = 1, + label = "Adsorbate;Proton", + kinetics = SurfaceChargeTransfer( + A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff, 0 default + V0 = None, # Reference potential + Ea = (15, 'kJ/mol'), # activation energy at the reversible potential + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""https://doi.org/10.1021/jp4100608""" +) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/rules.py index 67a06429f2..5716558a8c 100644 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/rules.py +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/rules.py @@ -7,20 +7,20 @@ Surface adsorption of a single radical forming a single bond to the surface site """ -# entry( -# index = 1, -# label = "Adsorbate;Proton;Electron", -# kinetics = SurfaceChargeTransfer( -# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ -# n = 0, # temperature coeff, 0 default -# V0 = None, # Reference potential -# Ea = (15, 'kJ/mol'), # activation energy at the reversible potential -# Tmin = (200, 'K'), -# Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff -# ), -# rank = 0, -# shortDesc = u"""Default""", -# longDesc = u"""https://doi.org/10.1021/jp4100608""" -# ) +entry( + index = 1, + label = "Adsorbate;Proton", + kinetics = SurfaceChargeTransfer( + A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff, 0 default + V0 = None, # Reference potential + Ea = (15, 'kJ/mol'), # activation energy at the reversible potential + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""https://doi.org/10.1021/jp4100608""" +) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/rules.py index 64a19bb210..b93c5c8fd7 100644 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/rules.py +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/rules.py @@ -7,23 +7,23 @@ Surface adsorption of a single radical forming a single bond to the surface site """ -# entry( -# index = 0, -# label = "Adsorbate;Proton", -# kinetics = SurfaceChargeTransfer( -# alpha = 0.25, -# A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ -# n = 0, # temperature coeff, 0 default -# V0 = None, # Reference potential -# Ea = (100, 'kJ/mol'), # activation energy at the reversible potential -# Tmin = (200, 'K'), -# Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff -# ), -# rank = 0, -# shortDesc = u"""Default""", -# longDesc = u"""""" -# ) +entry( + index = 0, + label = "Adsorbate;Proton", + kinetics = SurfaceChargeTransfer( + alpha = 0.25, + A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff, 0 default + V0 = None, # Reference potential + Ea = (100, 'kJ/mol'), # activation energy at the reversible potential + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""""" +) entry( index = 1, @@ -105,7 +105,7 @@ A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ n = 0, # temperature coeff, 0 default V0 = None, # Reference potential - Ea = (10, 'kJ/mol'), # + Ea = (10, 'kJ/mol'), # Tmin = (200, 'K'), Tmax = (3000, 'K'), electrons = -1, # electron stochiometric coeff @@ -123,7 +123,7 @@ A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ n = 0, # temperature coeff, 0 default V0 = None, # Reference potential - Ea = (20, 'kJ/mol'), # + Ea = (20, 'kJ/mol'), # Tmin = (200, 'K'), Tmax = (3000, 'K'), electrons = -1, # electron stochiometric coeff @@ -141,7 +141,7 @@ A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ n = 0, # temperature coeff, 0 default V0 = None, # Reference potential - Ea = (20, 'kJ/mol'), # + Ea = (20, 'kJ/mol'), # Tmin = (200, 'K'), Tmax = (3000, 'K'), electrons = -1, # electron stochiometric coeff diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/rules.py index c7e036df5d..1c70a0b813 100644 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/rules.py +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/rules.py @@ -7,38 +7,38 @@ Surface adsorption of a single radical forming a single bond to the surface site """ -# entry( -# index = 1, -# label = "Adsorbate;Proton;Electron", -# kinetics = SurfaceChargeTransfer( -# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ -# n = 0, # temperature coeff, 0 default -# V0 = None, # Reference potential -# Ea = (15, 'kJ/mol'), # activation energy at the reversible potential -# Tmin = (200, 'K'), -# Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff -# ), -# rank = 0, -# shortDesc = u"""Default""", -# longDesc = u"""https://doi.org/10.1021/jp4100608""" -# ) +entry( + index = 1, + label = "Adsorbate;Proton", + kinetics = SurfaceChargeTransfer( + A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff, 0 default + V0 = None, # Reference potential + Ea = (15, 'kJ/mol'), # activation energy at the reversible potential + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""https://doi.org/10.1021/jp4100608""" +) -# entry( -# index = 2, -# label = "O=C=OX;Proton;Electron", -# kinetics = SurfaceChargeTransfer( -# alpha = 0.25, -# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ -# n = 0, # temperature coeff, 0 default -# V0 = None, # Reference potential -# Ea = (50, 'kJ/mol'), # activation energy at the reversible potential -# Tmin = (200, 'K'), -# Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff -# ), -# rank = 0, -# shortDesc = u"""Default""", -# longDesc = u"""https://doi.org/10.1021/jp4100608""" -# ) +entry( + index = 2, + label = "O=C=OX;Proton", + kinetics = SurfaceChargeTransfer( + alpha = 0.25, + A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+ + n = 0, # temperature coeff, 0 default + V0 = None, # Reference potential + Ea = (50, 'kJ/mol'), # activation energy at the reversible potential + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + electrons = -1, # electron stochiometric coeff + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""https://doi.org/10.1021/jp4100608""" +) From b0c576b9d8b0285c4ef2dfc173ef16179a19df95 Mon Sep 17 00:00:00 2001 From: ssun30 Date: Tue, 6 Aug 2024 14:26:56 -0400 Subject: [PATCH 78/81] Changed the sign of electrons in PCET families This is to make them consistent with Li families --- .../rules.py | 2 +- .../training/reactions.py | 46 +++++++++---------- .../rules.py | 2 +- .../training/reactions.py | 10 ++-- .../rules.py | 2 +- .../training/reactions.py | 2 +- .../rules.py | 16 +++---- .../training/reactions.py | 2 +- .../rules.py | 4 +- .../training/reactions.py | 6 +-- 10 files changed, 46 insertions(+), 46 deletions(-) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/rules.py index 5716558a8c..fa4c75e146 100644 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/rules.py +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/rules.py @@ -17,7 +17,7 @@ Ea = (15, 'kJ/mol'), # activation energy at the reversible potential Tmin = (200, 'K'), Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff + electrons = 1, # electron stochiometric coeff ), rank = 0, shortDesc = u"""Default""", diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/reactions.py index da238c4794..e452db0d1e 100644 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/reactions.py +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/reactions.py @@ -20,7 +20,7 @@ # Ea = (0.61, 'eV/molecule'), # activation energy # Tmin = (200, 'K'), # Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff +# electrons = 1, # electron stochiometric coeff # ), # shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", # longDesc = u"""Tafel""", @@ -42,7 +42,7 @@ Ea = (0.44, 'eV/molecule'), # activation energy Tmin = (200, 'K'), Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff + electrons = 1, # electron stochiometric coeff ), shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", longDesc = u"""Tafel""", @@ -64,7 +64,7 @@ # Ea = (0.19, 'eV/molecule'), # activation energy # Tmin = (200, 'K'), # Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff +# electrons = 1, # electron stochiometric coeff # ), # shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", # longDesc = u"""Heyrovsky""", @@ -86,7 +86,7 @@ # Ea = (0.13, 'eV/molecule'), # activation energy # Tmin = (200, 'K'), # Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff +# electrons = 1, # electron stochiometric coeff # ), # shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", # longDesc = u"""Heyrovsky""", @@ -108,7 +108,7 @@ # Ea = (0.77, 'eV/molecule'), # activation energy # Tmin = (200, 'K'), # Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff +# electrons = 1, # electron stochiometric coeff # ), # shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", # longDesc = u"""Tafel""", @@ -130,7 +130,7 @@ Ea = (0.44, 'eV/molecule'), # activation energy Tmin = (200, 'K'), Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff + electrons = 1, # electron stochiometric coeff ), shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", longDesc = u"""Tafel""", @@ -152,7 +152,7 @@ # Ea = (0.59, 'eV/molecule'), # activation energy # Tmin = (200, 'K'), # Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff +# electrons = 1, # electron stochiometric coeff # ), # shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", # longDesc = u"""Heyrovsky""", @@ -174,7 +174,7 @@ # Ea = (0.53, 'eV/molecule'), # activation energy # Tmin = (200, 'K'), # Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff +# electrons = 1, # electron stochiometric coeff # ), # shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", # longDesc = u"""Heyrovsky""", @@ -196,7 +196,7 @@ # Ea = (0.62, 'eV/molecule'), # activation energy # Tmin = (200, 'K'), # Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff +# electrons = 1, # electron stochiometric coeff # ), # shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", # longDesc = u"""Tafel""", @@ -218,7 +218,7 @@ Ea = (0.37, 'eV/molecule'), # activation energy Tmin = (200, 'K'), Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff + electrons = 1, # electron stochiometric coeff ), shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", longDesc = u"""Tafel""", @@ -240,7 +240,7 @@ # Ea = (0.15, 'eV/molecule'), # activation energy # Tmin = (200, 'K'), # Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff +# electrons = 1, # electron stochiometric coeff # ), # shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""", # longDesc = u""" @@ -263,7 +263,7 @@ # Ea = (0.78, 'eV/molecule'), # activation energy # Tmin = (200, 'K'), # Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff +# electrons = 1, # electron stochiometric coeff # ), # shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", # longDesc = u"""Tafel""", @@ -285,7 +285,7 @@ Ea = (0.59, 'eV/molecule'), # activation energy Tmin = (200, 'K'), Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff + electrons = 1, # electron stochiometric coeff ), shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", longDesc = u"""Tafel""", @@ -307,7 +307,7 @@ # Ea = (0.17, 'eV/molecule'), # activation energy # Tmin = (200, 'K'), # Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff +# electrons = 1, # electron stochiometric coeff # ), # shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", # longDesc = u"""Heyrovsky""", @@ -329,7 +329,7 @@ # Ea = (0.09, 'eV/molecule'), # activation energy # Tmin = (200, 'K'), # Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff +# electrons = 1, # electron stochiometric coeff # ), # shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", # longDesc = u"""Heyrovsky""", @@ -351,7 +351,7 @@ # Ea = (1.20, 'eV/molecule'), # activation energy # Tmin = (200, 'K'), # Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff +# electrons = 1, # electron stochiometric coeff # ), # shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", # longDesc = u"""Tafel""", @@ -373,7 +373,7 @@ Ea = (0.97, 'eV/molecule'), # activation energy Tmin = (200, 'K'), Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff + electrons = 1, # electron stochiometric coeff ), shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", longDesc = u"""Tafel""", @@ -395,7 +395,7 @@ # Ea = (0.99, 'eV/molecule'), # activation energy # Tmin = (200, 'K'), # Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff +# electrons = 1, # electron stochiometric coeff # ), # shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", # longDesc = u"""Heyrovsky""", @@ -417,7 +417,7 @@ # Ea = (0.43, 'eV/molecule'), # activation energy # Tmin = (200, 'K'), # Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff +# electrons = 1, # electron stochiometric coeff # ), # shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", # longDesc = u"""Heyrovsky""", @@ -439,7 +439,7 @@ # Ea = (0.87, 'eV/molecule'), # activation energy # Tmin = (200, 'K'), # Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff +# electrons = 1, # electron stochiometric coeff # ), # shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", # longDesc = u"""Tafel""", @@ -461,7 +461,7 @@ Ea = (0.48, 'eV/molecule'), # activation energy Tmin = (200, 'K'), Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff + electrons = 1, # electron stochiometric coeff ), shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", longDesc = u"""Tafel""", @@ -483,7 +483,7 @@ # Ea = (0.06, 'eV/molecule'), # activation energy # Tmin = (200, 'K'), # Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff +# electrons = 1, # electron stochiometric coeff # ), # shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", # longDesc = u"""Heyrovsky""", @@ -505,7 +505,7 @@ # Ea = (0.03, 'eV/molecule'), # activation energy # Tmin = (200, 'K'), # Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff +# electrons = 1, # electron stochiometric coeff # ), # shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", # longDesc = u"""Heyrovsky""", diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/rules.py index 5716558a8c..fa4c75e146 100644 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/rules.py +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/rules.py @@ -17,7 +17,7 @@ Ea = (15, 'kJ/mol'), # activation energy at the reversible potential Tmin = (200, 'K'), Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff + electrons = 1, # electron stochiometric coeff ), rank = 0, shortDesc = u"""Default""", diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/training/reactions.py index de11c47723..3221fee5d5 100644 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/training/reactions.py @@ -20,7 +20,7 @@ # Ea = (0.89, 'eV/molecule'), # activation energy # Tmin = (200, 'K'), # Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff +# electrons = 1, # electron stochiometric coeff # ), # shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""", # longDesc = u""" @@ -43,7 +43,7 @@ Ea = (0.53, 'eV/molecule'), # activation energy Tmin = (200, 'K'), Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff + electrons = 1, # electron stochiometric coeff ), shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", longDesc = u""" @@ -66,7 +66,7 @@ # Ea = (0.14, 'eV/molecule'), # activation energy # Tmin = (200, 'K'), # Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff +# electrons = 1, # electron stochiometric coeff # ), # shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""", # longDesc = u""" @@ -89,7 +89,7 @@ Ea = (0.12, 'eV/molecule'), # activation energy Tmin = (200, 'K'), Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff + electrons = 1, # electron stochiometric coeff ), shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", longDesc = u""" @@ -112,7 +112,7 @@ Ea = (0.23, 'eV/molecule'), # activation energy Tmin = (200, 'K'), Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff + electrons = 1, # electron stochiometric coeff ), shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""", longDesc = u""" diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/rules.py index 4eb2ef5447..a1b690d2cf 100644 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/rules.py +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/rules.py @@ -18,7 +18,7 @@ Ea = (50, 'kJ/mol'), # activation energy at the reversible potential Tmin = (200, 'K'), Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff + electrons = 1, # electron stochiometric coeff ), rank = 0, shortDesc = u"""Default""", diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/reactions.py index d778562677..1e57cebbcb 100644 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/reactions.py +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/reactions.py @@ -20,7 +20,7 @@ # Ea = (40, 'kJ/mol') # activation energy # Tmin = (200, 'K'), # Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff +# electrons = 1, # electron stochiometric coeff # ), # shortDesc = u"""Default""", # longDesc = u""" diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/rules.py index b93c5c8fd7..e0833f7963 100644 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/rules.py +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/rules.py @@ -18,7 +18,7 @@ Ea = (100, 'kJ/mol'), # activation energy at the reversible potential Tmin = (200, 'K'), Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff + electrons = 1, # electron stochiometric coeff ), rank = 0, shortDesc = u"""Default""", @@ -36,7 +36,7 @@ Ea = (40, 'kJ/mol'), # activation energy at the reversible potential Tmin = (200, 'K'), Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff + electrons = 1, # electron stochiometric coeff ), rank = 0, shortDesc = u"""Default""", @@ -54,7 +54,7 @@ Ea = (20, 'kJ/mol'), # activation energy at the reversible potential Tmin = (200, 'K'), Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff + electrons = 1, # electron stochiometric coeff ), rank = 0, shortDesc = u"""Default""", @@ -72,7 +72,7 @@ Ea = (10, 'kJ/mol'), # activation energy at the reversible potential Tmin = (200, 'K'), Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff + electrons = 1, # electron stochiometric coeff ), rank = 0, shortDesc = u"""Default""", @@ -90,7 +90,7 @@ Ea = (40, 'kJ/mol'), # activation energy at the reversible potential Tmin = (200, 'K'), Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff + electrons = 1, # electron stochiometric coeff ), rank = 0, shortDesc = u"""Default""", @@ -108,7 +108,7 @@ Ea = (10, 'kJ/mol'), # Tmin = (200, 'K'), Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff + electrons = 1, # electron stochiometric coeff ), rank = 0, shortDesc = u"""Default""", @@ -126,7 +126,7 @@ Ea = (20, 'kJ/mol'), # Tmin = (200, 'K'), Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff + electrons = 1, # electron stochiometric coeff ), rank = 0, shortDesc = u"""Default""", @@ -144,7 +144,7 @@ Ea = (20, 'kJ/mol'), # Tmin = (200, 'K'), Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff + electrons = 1, # electron stochiometric coeff ), rank = 0, shortDesc = u"""Default""", diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/reactions.py index d778562677..1e57cebbcb 100644 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/reactions.py +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/reactions.py @@ -20,7 +20,7 @@ # Ea = (40, 'kJ/mol') # activation energy # Tmin = (200, 'K'), # Tmax = (3000, 'K'), -# electrons = -1, # electron stochiometric coeff +# electrons = 1, # electron stochiometric coeff # ), # shortDesc = u"""Default""", # longDesc = u""" diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/rules.py index 1c70a0b813..676e02b23b 100644 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/rules.py +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/rules.py @@ -17,7 +17,7 @@ Ea = (15, 'kJ/mol'), # activation energy at the reversible potential Tmin = (200, 'K'), Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff + electrons = 1, # electron stochiometric coeff ), rank = 0, shortDesc = u"""Default""", @@ -35,7 +35,7 @@ Ea = (50, 'kJ/mol'), # activation energy at the reversible potential Tmin = (200, 'K'), Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff + electrons = 1, # electron stochiometric coeff ), rank = 0, shortDesc = u"""Default""", diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/training/reactions.py index fa4bb51152..d5be1fb1bd 100644 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/training/reactions.py @@ -20,7 +20,7 @@ Ea = (1.00, 'eV/molecule'), # activation energy Tmin = (200, 'K'), Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff + electrons = 1, # electron stochiometric coeff ), shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""", longDesc = u""" @@ -43,7 +43,7 @@ Ea = (0.90, 'eV/molecule'), # activation energy Tmin = (200, 'K'), Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff + electrons = 1, # electron stochiometric coeff ), shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""", longDesc = u""" @@ -65,7 +65,7 @@ Ea = (1.46, 'eV/molecule'), # activation energy Tmin = (200, 'K'), Tmax = (3000, 'K'), - electrons = -1, # electron stochiometric coeff + electrons = 1, # electron stochiometric coeff ), shortDesc = u"""https://pubs.rsc.org/en/content/getauthorversionpdf/c8cy01845f Table 1""", longDesc = u""" From 1c25ad10716536ad397ac316e03420612cc83795 Mon Sep 17 00:00:00 2001 From: ssun30 Date: Tue, 24 Sep 2024 16:42:44 -0400 Subject: [PATCH 79/81] Removed Electrons from PCET_Beta_vdW Groups --- .../groups.py | 10 ---------- 1 file changed, 10 deletions(-) diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/groups.py index eb4d71ca47..a667fb5689 100644 --- a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/groups.py +++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/groups.py @@ -54,16 +54,6 @@ kinetics = None, ) -entry( - index = 3, - label = "Electron", - group = -""" -1 * e u0 p0 c-1 -""", - kinetics = None, -) - entry( index = 4, label = "CRX", From 2c02748782a915bd5ead896869a9f46534863fa2 Mon Sep 17 00:00:00 2001 From: ssun30 Date: Wed, 9 Oct 2024 01:14:07 -0400 Subject: [PATCH 80/81] Allow `cat` of regression diff to fail This matches a corresponding change in the CI workflow file for RMG-Py, which was introduced to account for very large differences between the dynamic and baseline test results. See: https://github.com/ReactionMechanismGenerator/RMG-Py/pull/2316#issuecomment-1654884245 --- .github/workflows/CI.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 8aa8dcf6a9..3c6a5f91b6 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -208,7 +208,7 @@ jobs: export FAILED=Yes fi echo "" # blank line so next block is interpreted as markdown - cat "$regr_test-core.log" + cat "$regr_test-core.log" || (echo "Dumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines:" && head -n100 "$regr_test-core.log") echo "" echo "
" if python-jl scripts/checkModels.py \ @@ -225,7 +225,7 @@ jobs: export FAILED=Yes fi echo "" # blank line so next block is interpreted as markdown - cat "$regr_test-edge.log" + cat "$regr_test-edge.log" || (echo "Dumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines:" && head -n100 "$regr_test-core.log") echo "
" # Check for Regression between Reference and Dynamic (skip superminimal) From 41080eee998161e7d4c54c5d5e75e91641d99e74 Mon Sep 17 00:00:00 2001 From: Su Sun Date: Sat, 23 Nov 2024 23:13:02 -0500 Subject: [PATCH 81/81] Tell CI to use for_rmg branch of RMS Temorparily we will maintain a branch of ReactionMechanismSimulator.jl that is specifically for use with RMG. Thus `for_rmg` is a good name for it. We used it once before, in August 2023. This one is/was also called the marcus_development branch. It includes all the commits necessary to make electrochemistry work but doesn't include changes for the RMG-RMS interface overhaul. This commit will be reverted when for_rmg gets merged into RMS main. --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 3c6a5f91b6..a1f52fb7e5 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -98,7 +98,7 @@ jobs: timeout-minutes: 120 # this usually takes 20-45 minutes (or hangs for 6+ hours). run: | python -c "import julia; julia.install(); import diffeqpy; diffeqpy.install()" - julia -e 'using Pkg; Pkg.add(PackageSpec(name="ReactionMechanismSimulator",rev="main")); using ReactionMechanismSimulator' + julia -e 'using Pkg; Pkg.add(PackageSpec(name="ReactionMechanismSimulator",rev="for_rmg")); using ReactionMechanismSimulator' - name: Install Q2DTor run: echo "" | make q2dtor