From 75d8e792e4f17c2bc3c52b35af0387ffcbe7058a Mon Sep 17 00:00:00 2001 From: Nora Khalil Date: Mon, 20 Oct 2025 11:55:12 -0400 Subject: [PATCH 1/4] Adding in folders for new PFAS families, copied from commit ce80adc3f41e0fe8e8858044e3e416b444e3ddbe from RMG-database branch PFAS_and_dfs_rxns_rebased --- .../groups.py | 232 +++++ .../rules.py | 173 ++++ .../training/dictionary.txt | 174 ++++ .../training/reactions.py | 100 ++ .../CO_CF_bond_dissociation/groups.py | 852 ++++++++++++++++++ .../families/CO_CF_bond_dissociation/rules.py | 743 +++++++++++++++ .../training/dictionary.txt | 679 ++++++++++++++ .../training/reactions.py | 380 ++++++++ .../families/Enol_Ether_Formation/groups.py | 157 ++++ .../families/Enol_Ether_Formation/rules.py | 113 +++ .../training/dictionary.txt | 144 +++ .../training/reactions.py | 74 ++ .../families/Lactone_Formation/groups.py | 554 ++++++++++++ .../families/Lactone_Formation/rules.py | 413 +++++++++ .../Lactone_Formation/training/dictionary.txt | 539 +++++++++++ .../Lactone_Formation/training/reactions.py | 230 +++++ .../families/PFAS_Hydrolysis/groups.py | 634 +++++++++++++ .../families/PFAS_Hydrolysis/rules.py | 518 +++++++++++ .../PFAS_Hydrolysis/training/dictionary.txt | 458 ++++++++++ .../PFAS_Hydrolysis/training/reactions.py | 282 ++++++ .../Perfluoroalkene_Formation/groups.py | 169 ++++ .../Perfluoroalkene_Formation/rules.py | 128 +++ .../training/dictionary.txt | 144 +++ .../training/reactions.py | 87 ++ 24 files changed, 7977 insertions(+) create mode 100644 input/kinetics/families/CO2_Elimination_From_Carboxylic_Acid/groups.py create mode 100644 input/kinetics/families/CO2_Elimination_From_Carboxylic_Acid/rules.py create mode 100644 input/kinetics/families/CO2_Elimination_From_Carboxylic_Acid/training/dictionary.txt create mode 100644 input/kinetics/families/CO2_Elimination_From_Carboxylic_Acid/training/reactions.py create mode 100644 input/kinetics/families/CO_CF_bond_dissociation/groups.py create mode 100644 input/kinetics/families/CO_CF_bond_dissociation/rules.py create mode 100644 input/kinetics/families/CO_CF_bond_dissociation/training/dictionary.txt create mode 100644 input/kinetics/families/CO_CF_bond_dissociation/training/reactions.py create mode 100644 input/kinetics/families/Enol_Ether_Formation/groups.py create mode 100644 input/kinetics/families/Enol_Ether_Formation/rules.py create mode 100644 input/kinetics/families/Enol_Ether_Formation/training/dictionary.txt create mode 100644 input/kinetics/families/Enol_Ether_Formation/training/reactions.py create mode 100644 input/kinetics/families/Lactone_Formation/groups.py create mode 100644 input/kinetics/families/Lactone_Formation/rules.py create mode 100644 input/kinetics/families/Lactone_Formation/training/dictionary.txt create mode 100644 input/kinetics/families/Lactone_Formation/training/reactions.py create mode 100644 input/kinetics/families/PFAS_Hydrolysis/groups.py create mode 100644 input/kinetics/families/PFAS_Hydrolysis/rules.py create mode 100644 input/kinetics/families/PFAS_Hydrolysis/training/dictionary.txt create mode 100644 input/kinetics/families/PFAS_Hydrolysis/training/reactions.py create mode 100644 input/kinetics/families/Perfluoroalkene_Formation/groups.py create mode 100644 input/kinetics/families/Perfluoroalkene_Formation/rules.py create mode 100644 input/kinetics/families/Perfluoroalkene_Formation/training/dictionary.txt create mode 100644 input/kinetics/families/Perfluoroalkene_Formation/training/reactions.py diff --git a/input/kinetics/families/CO2_Elimination_From_Carboxylic_Acid/groups.py b/input/kinetics/families/CO2_Elimination_From_Carboxylic_Acid/groups.py new file mode 100644 index 0000000000..ed67cf1857 --- /dev/null +++ b/input/kinetics/families/CO2_Elimination_From_Carboxylic_Acid/groups.py @@ -0,0 +1,232 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "CO2_Elimination_From_Carboxylic_Acid/groups" +shortDesc = "" +longDesc = """ +*1R - F + \ + *2C = *3O <=> *4O = *2C = *3O + F - *1R - *5H + / + *4O - *5H +""" + +template(reactants=["Root"], products=["CO2", "R_H"], ownReverse=False) + +reverse = "CO2_addition" +reversible = True + +reactantNum = 1 + +productNum = 2 + +autoGenerated = True + +recipe(actions=[ + ['BREAK_BOND', '*4', 1, '*5'], + ['BREAK_BOND', '*2', 1, '*1'], + ['CHANGE_BOND', '*4', 1, '*2'], + ['FORM_BOND', '*5', 1, '*1'], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,D} +2 *1 R u[0,1,2] {1,S} {6,S} +3 *4 O u0 {1,S} {5,S} +4 *3 O u0 {1,D} +5 *5 H u0 {3,S} +6 [F1s,H] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_Ext-2R-R", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,D} +2 *1 C u[0,1,2] {1,S} {6,S} {7,[S,B,D,T,Q]} +3 *4 O u0 {1,S} {5,S} +4 *3 O u0 {1,D} +5 *5 H u0 {3,S} +6 [F1s,H] u0 {2,S} +7 R!H ux {2,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_Ext-2R-R_7R!H->F", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,D} +2 *1 C u[0,1,2] {1,S} {6,S} {7,S} +3 *4 O u0 {1,S} {5,S} +4 *3 O u0 {1,D} +5 *5 H u0 {3,S} +6 [F1s,H] u0 {2,S} +7 F u0 r0 {2,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_Ext-2R-R_N-7R!H->F", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,D} +2 *1 C u[0,1,2] {1,S} {6,S} {7,[S,B,D,T,Q]} +3 *4 O u0 {1,S} {5,S} +4 *3 O u0 {1,D} +5 *5 H u0 {3,S} +6 [F1s,H] u0 {2,S} +7 [Li,O,C,Si,Br,S,I,P,Cl,N] ux {2,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,D} +2 *1 C u[0,1,2] {1,S} {6,S} {7,[S,B,D,T,Q]} +3 *4 O u0 {1,S} {5,S} +4 *3 O u0 {1,D} +5 *5 H u0 {3,S} +6 [F1s,H] u0 {2,S} +7 O ux {2,[S,B,D,T,Q]} {8,[S,B,D,T,Q]} +8 C ux {7,[S,B,D,T,Q]} {9,[S,B,D,T,Q]} +9 R!H ux {8,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R_9R!H->C", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,D} +2 *1 C u[0,1,2] {1,S} {6,S} {7,S} +3 *4 O u0 {1,S} {5,S} +4 *3 O u0 {1,D} +5 *5 H u0 {3,S} +6 [F1s,H] u0 {2,S} +7 O u0 {2,S} {8,S} +8 C u0 {7,S} {9,[S,B,D,T,Q]} +9 C ux {8,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 6, + label = "Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R_9R!H->C_6F1sH->H", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,D} +2 *1 C u[0,1,2] {1,S} {6,S} {7,S} +3 *4 O u0 {1,S} {5,S} +4 *3 O u0 {1,D} +5 *5 H u0 {3,S} +6 H u0 {2,S} +7 O u0 r0 {2,S} {8,S} +8 C u0 r0 {7,S} {9,[S,B,D,T,Q]} +9 C ux {8,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 7, + label = "Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R_9R!H->C_N-6F1sH->H", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,D} +2 *1 C u[0,1,2] {1,S} {6,S} {7,S} +3 *4 O u0 {1,S} {5,S} +4 *3 O u0 {1,D} +5 *5 H u0 {3,S} +6 F1s u0 {2,S} +7 O u0 r0 {2,S} {8,S} +8 C u0 r0 {7,S} {9,[S,B,D,T,Q]} +9 C ux {8,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 8, + label = "Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R_N-9R!H->C", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {4,D} +2 *1 C u1 r0 {1,S} {6,S} {7,[S,B,D,T,Q]} +3 *4 O u0 r0 {1,S} {5,S} +4 *3 O u0 r0 {1,D} +5 *5 H u0 r0 {3,S} +6 [F1s,H] u0 r0 {2,S} +7 O ux {2,[S,B,D,T,Q]} {8,[S,B,D,T,Q]} +8 C ux {7,[S,B,D,T,Q]} {9,S} +9 [F,Li,O,Si,Br,S,I,P,Cl,N] u0 r0 {8,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "Root_Ext-2R-R_N-7R!H->F_6F1sH->H", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,D} +2 *1 C u[0,1,2] {1,S} {6,S} {7,[S,B,D,T,Q]} +3 *4 O u0 {1,S} {5,S} +4 *3 O u0 {1,D} +5 *5 H u0 {3,S} +6 H u0 {2,S} +7 [Li,O,C,Si,Br,S,I,P,Cl,N] ux {2,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 10, + label = "Root_Ext-2R-R_N-7R!H->F_N-6F1sH->H", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,D} +2 *1 C u[0,1,2] {1,S} {6,S} {7,[S,B,D,T,Q]} +3 *4 O u0 {1,S} {5,S} +4 *3 O u0 {1,D} +5 *5 H u0 {3,S} +6 F1s u0 {2,S} +7 [Li,O,C,Si,Br,S,I,P,Cl,N] ux {2,[S,B,D,T,Q]} +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: Root_Ext-2R-R + L3: Root_Ext-2R-R_7R!H->F + L3: Root_Ext-2R-R_N-7R!H->F + L4: Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R + L5: Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R_9R!H->C + L6: Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R_9R!H->C_6F1sH->H + L6: Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R_9R!H->C_N-6F1sH->H + L5: Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R_N-9R!H->C + L4: Root_Ext-2R-R_N-7R!H->F_6F1sH->H + L4: Root_Ext-2R-R_N-7R!H->F_N-6F1sH->H +""" +) + diff --git a/input/kinetics/families/CO2_Elimination_From_Carboxylic_Acid/rules.py b/input/kinetics/families/CO2_Elimination_From_Carboxylic_Acid/rules.py new file mode 100644 index 0000000000..c115d51730 --- /dev/null +++ b/input/kinetics/families/CO2_Elimination_From_Carboxylic_Acid/rules.py @@ -0,0 +1,173 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "CO2_Elimination_From_Carboxylic_Acid/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(2.21565e-09,'s^-1'), n=6.12086, w0=(828500,'J/mol'), E0=(142329,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5290566326618145, var=4.970649217201842, Tref=1000.0, N=7, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 7 training reactions at node Root + Total Standard Deviation in ln(k): 5.798835420605267"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root +Total Standard Deviation in ln(k): 5.798835420605267""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root +Total Standard Deviation in ln(k): 5.798835420605267 +""", +) + +entry( + index = 2, + label = "Root_Ext-2R-R", + kinetics = ArrheniusBM(A=(5.7603e-08,'s^-1'), n=5.71781, w0=(828500,'J/mol'), E0=(148218,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.563922870646803, var=5.471010817238656, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_Ext-2R-R',), comment="""BM rule fitted to 6 training reactions at node Root_Ext-2R-R + Total Standard Deviation in ln(k): 6.106005471416499"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_Ext-2R-R +Total Standard Deviation in ln(k): 6.106005471416499""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_Ext-2R-R +Total Standard Deviation in ln(k): 6.106005471416499 +""", +) + +entry( + index = 3, + label = "Root_Ext-2R-R_7R!H->F", + kinetics = Arrhenius(A=(5.85e-12,'s^-1'), n=6.85, Ea=(136.108,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R-R_7R!H->F',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R-R_7R!H->F + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R-R_7R!H->F +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-2R-R_7R!H->F +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 4, + label = "Root_Ext-2R-R_N-7R!H->F", + kinetics = ArrheniusBM(A=(3.75265e-07,'s^-1'), n=5.487, w0=(828500,'J/mol'), E0=(147860,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5604104583593817, var=6.161256376488735, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_Ext-2R-R_N-7R!H->F',), comment="""BM rule fitted to 5 training reactions at node Root_Ext-2R-R_N-7R!H->F + Total Standard Deviation in ln(k): 6.384195470827783"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_Ext-2R-R_N-7R!H->F +Total Standard Deviation in ln(k): 6.384195470827783""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_Ext-2R-R_N-7R!H->F +Total Standard Deviation in ln(k): 6.384195470827783 +""", +) + +entry( + index = 5, + label = "Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(2.20362e-06,'s^-1'), n=5.26551, w0=(828500,'J/mol'), E0=(145098,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5400750817847844, var=12.72880994996101, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R + Total Standard Deviation in ln(k): 8.509357679479532"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 8.509357679479532""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 8.509357679479532 +""", +) + +entry( + index = 6, + label = "Root_Ext-2R-R_N-7R!H->F_6F1sH->H", + kinetics = Arrhenius(A=(181000,'s^-1'), n=2.09, Ea=(178.625,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R-R_N-7R!H->F_6F1sH->H',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R-R_N-7R!H->F_6F1sH->H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R-R_N-7R!H->F_6F1sH->H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-2R-R_N-7R!H->F_6F1sH->H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 7, + label = "Root_Ext-2R-R_N-7R!H->F_N-6F1sH->H", + kinetics = Arrhenius(A=(2.54e-21,'s^-1'), n=9.6, Ea=(116.332,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R-R_N-7R!H->F_N-6F1sH->H',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R-R_N-7R!H->F_N-6F1sH->H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R-R_N-7R!H->F_N-6F1sH->H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-2R-R_N-7R!H->F_N-6F1sH->H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 8, + label = "Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R_9R!H->C", + kinetics = ArrheniusBM(A=(0.00202568,'s^-1'), n=4.3992, w0=(828500,'J/mol'), E0=(157633,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5914123253367648, var=33.048042095296786, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R_9R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R_9R!H->C + Total Standard Deviation in ln(k): 13.01066666465502"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R_9R!H->C +Total Standard Deviation in ln(k): 13.01066666465502""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R_9R!H->C +Total Standard Deviation in ln(k): 13.01066666465502 +""", +) + +entry( + index = 9, + label = "Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R_N-9R!H->C", + kinetics = Arrhenius(A=(1.15e-12,'s^-1'), n=7.1, Ea=(136.768,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R_N-9R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R_N-9R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R_N-9R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R_N-9R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 10, + label = "Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R_9R!H->C_6F1sH->H", + kinetics = Arrhenius(A=(1.36e+06,'s^-1'), n=1.81, Ea=(183.507,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R_9R!H->C_6F1sH->H',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R_9R!H->C_6F1sH->H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R_9R!H->C_6F1sH->H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R_9R!H->C_6F1sH->H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 11, + label = "Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R_9R!H->C_N-6F1sH->H", + kinetics = Arrhenius(A=(2.1e-13,'s^-1'), n=7.32, Ea=(137.634,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R_9R!H->C_N-6F1sH->H',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R_9R!H->C_N-6F1sH->H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R_9R!H->C_N-6F1sH->H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-2R-R_N-7R!H->F_Ext-7BrCClILiNOPSSi-R_Ext-8R!H-R_9R!H->C_N-6F1sH->H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/CO2_Elimination_From_Carboxylic_Acid/training/dictionary.txt b/input/kinetics/families/CO2_Elimination_From_Carboxylic_Acid/training/dictionary.txt new file mode 100644 index 0000000000..e1a14be614 --- /dev/null +++ b/input/kinetics/families/CO2_Elimination_From_Carboxylic_Acid/training/dictionary.txt @@ -0,0 +1,174 @@ +C2HF2O2 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 *4 O u0 p2 c0 {5,S} {7,S} +4 *3 O u0 p2 c0 {5,D} +5 *2 C u0 p0 c0 {3,S} {4,D} {6,S} +6 *1 C u1 p0 c0 {1,S} {2,S} {5,S} +7 *5 H u0 p0 c0 {3,S} + +CHF2 +multiplicity 2 +1 F u0 p3 c0 {3,S} +2 F u0 p3 c0 {3,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +4 *5 H u0 p0 c0 {3,S} + +CO2 +1 *4 O u0 p2 c0 {3,D} +2 *3 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,D} {2,D} + +C3HF4O2 +multiplicity 2 +1 F u0 p3 c0 {7,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {8,S} +5 *4 O u0 p2 c0 {9,S} {10,S} +6 *3 O u0 p2 c0 {9,D} +7 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +8 *1 C u1 p0 c0 {4,S} {7,S} {9,S} +9 *2 C u0 p0 c0 {5,S} {6,D} {8,S} +10 *5 H u0 p0 c0 {5,S} + +C2HF4 +multiplicity 2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 *1 C u1 p0 c0 {4,S} {5,S} {7,S} +7 *5 H u0 p0 c0 {6,S} + +C3HF4O3 +multiplicity 2 +1 F u0 p3 c0 {8,S} +2 F u0 p3 c0 {8,S} +3 F u0 p3 c0 {8,S} +4 F u0 p3 c0 {9,S} +5 O u0 p2 c0 {8,S} {9,S} +6 *4 O u0 p2 c0 {10,S} {11,S} +7 *3 O u0 p2 c0 {10,D} +8 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +9 *1 C u1 p0 c0 {4,S} {5,S} {10,S} +10 *2 C u0 p0 c0 {6,S} {7,D} {9,S} +11 *5 H u0 p0 c0 {6,S} + +C2HF4O +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 O u0 p2 c0 {6,S} {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +7 *1 C u1 p0 c0 {4,S} {5,S} {8,S} +8 *5 H u0 p0 c0 {7,S} + +C4HF6O3 +multiplicity 2 +1 F u0 p3 c0 {10,S} +2 F u0 p3 c0 {10,S} +3 F u0 p3 c0 {11,S} +4 F u0 p3 c0 {11,S} +5 F u0 p3 c0 {11,S} +6 F u0 p3 c0 {12,S} +7 O u0 p2 c0 {10,S} {12,S} +8 *4 O u0 p2 c0 {13,S} {14,S} +9 *3 O u0 p2 c0 {13,D} +10 C u0 p0 c0 {1,S} {2,S} {7,S} {11,S} +11 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +12 *1 C u1 p0 c0 {6,S} {7,S} {13,S} +13 *2 C u0 p0 c0 {8,S} {9,D} {12,S} +14 *5 H u0 p0 c0 {8,S} + +C3HF6O +multiplicity 2 +1 F u0 p3 c0 {8,S} +2 F u0 p3 c0 {8,S} +3 F u0 p3 c0 {9,S} +4 F u0 p3 c0 {9,S} +5 F u0 p3 c0 {9,S} +6 F u0 p3 c0 {10,S} +7 O u0 p2 c0 {8,S} {10,S} +8 C u0 p0 c0 {1,S} {2,S} {7,S} {9,S} +9 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +10 *1 C u1 p0 c0 {6,S} {7,S} {11,S} +11 *5 H u0 p0 c0 {10,S} + +C2H3O2 +multiplicity 2 +1 *4 O u0 p2 c0 {3,S} {7,S} +2 *3 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *5 H u0 p0 c0 {1,S} + +CH3 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 *5 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C3H5O3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 *4 O u0 p2 c0 {6,S} {11,S} +3 *3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 *1 C u1 p0 c0 {1,S} {6,S} {10,S} +6 *2 C u0 p0 c0 {2,S} {3,D} {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 *5 H u0 p0 c0 {2,S} + +C2H5O +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *1 C u1 p0 c0 {1,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C4H7O3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 *4 O u0 p2 c0 {7,S} {14,S} +3 *3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 *1 C u1 p0 c0 {1,S} {7,S} {13,S} +7 *2 C u0 p0 c0 {2,S} {3,D} {6,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 *5 H u0 p0 c0 {2,S} + +C3H7O +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {1,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *5 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/families/CO2_Elimination_From_Carboxylic_Acid/training/reactions.py b/input/kinetics/families/CO2_Elimination_From_Carboxylic_Acid/training/reactions.py new file mode 100644 index 0000000000..be9fa7372d --- /dev/null +++ b/input/kinetics/families/CO2_Elimination_From_Carboxylic_Acid/training/reactions.py @@ -0,0 +1,100 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "CO2_Elimination_From_Carboxylic_Acid/training" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 0, + label = "C2HF2O2 <=> CHF2 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.85e-12,'s^-1'), n=6.85, Ea=(32530.5,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/CO2_Elimination_From_Carboxylic_Acid_Rad/ +Original entry: CF2C(O)OH <=> CF2H+CO2 +""", +) + +entry( + index = 1, + label = "C3HF4O2 <=> C2HF4 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.54e-21,'s^-1'), n=9.6, Ea=(27803.9,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/CO2_Elimination_From_Carboxylic_Acid_Rad/ +Original entry: CF3CFC(O)OH <=> CF3CFH+CO2 +""", +) + +entry( + index = 2, + label = "C3HF4O3 <=> C2HF4O + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.15e-12,'s^-1'), n=7.1, Ea=(32688.4,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/CO2_Elimination_From_Carboxylic_Acid_Rad/ +Original entry: CF3OCFC(O)OH <=> CF3OCFH+CO2 +""", +) + +entry( + index = 3, + label = "C4HF6O3 <=> C3HF6O + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.1e-13,'s^-1'), n=7.32, Ea=(32895.4,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/CO2_Elimination_From_Carboxylic_Acid_Rad/ +Original entry: C2F5OCFC(O)OH <=> C2F5OCFH+CO2 +""", +) + +entry( + index = 4, + label = "C2H3O2 <=> CH3 + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.38e-17,'s^-1'), n=8.39, Ea=(24346.7,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/CO2_Elimination_From_Carboxylic_Acid_Rad/ +Original entry: CH2C(O)OH <=> CH3+CO2 +""", +) + +entry( + index = 5, + label = "C3H5O3 <=> C2H5O + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(181000,'s^-1'), n=2.09, Ea=(42692.4,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/CO2_Elimination_From_Carboxylic_Acid_Rad/ +Original entry: CH3OCHC(O)OH <=> CH3OCH2+CO2 +""", +) + +entry( + index = 6, + label = "C4H7O3 <=> C3H7O + CO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.36e+06,'s^-1'), n=1.81, Ea=(43859.2,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/CO2_Elimination_From_Carboxylic_Acid_Rad/ +Original entry: C2H5OCHC(O)OH <=> C2H5OCH2+CO2 +""", +) + diff --git a/input/kinetics/families/CO_CF_bond_dissociation/groups.py b/input/kinetics/families/CO_CF_bond_dissociation/groups.py new file mode 100644 index 0000000000..841f9b97da --- /dev/null +++ b/input/kinetics/families/CO_CF_bond_dissociation/groups.py @@ -0,0 +1,852 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "CO_CF_bond_dissociation/groups" +shortDesc = "" +longDesc = """ +one carbon-oxygen and one carbon-fluorine bond is broken (although not on the same carbon). Oxygen and fluorine then bond to the "opposite" carbon. + + + *4F + | +R - *1C - *2O - *3C - R <--> R - *1C = *2O + *4F - *3C - R + | | + F F +""" + +template(reactants=["Root"], products=["CFO_", "R_F"], ownReverse=False) + +reverse = "association_via_CO_CF_bond_formation" +reversible = True + +reactantNum = 1 + +productNum = 2 + +autoGenerated = True + +recipe(actions=[ + ['BREAK_BOND', '*4', 1, '*1'], + ['BREAK_BOND', '*2', 1, '*3'], + ['CHANGE_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*4', 1, '*3'], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} +3 *3 C u[0,1,2,3] {1,S} {5,S} +4 *4 [F1s,H] u0 {2,S} +5 R u[0,1,2,3] {3,S} +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_3C-u0", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} +3 *3 C u0 {1,S} {5,S} +4 *4 [F1s,H] u0 {2,S} +5 R u[0,1,2,3] {3,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_3C-u0_Ext-3C-R", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} +3 *3 C u0 {1,S} {5,S} {6,[S,B,D,T,Q]} +4 *4 [F1s,H] u0 {2,S} +5 R u[0,1,2,3] {3,S} +6 R!H ux {3,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_3C-u0_Ext-3C-R_6R!H->C", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} +3 *3 C u0 {1,S} {5,S} {6,[S,B,D,T,Q]} +4 *4 [F1s,H] u0 {2,S} +5 R u[0,1,2,3] {3,S} +6 C ux {3,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} +3 *3 C u0 {1,S} {5,S} {6,[S,B,D,T,Q]} +4 *4 H u0 {2,S} +5 H u[0,1,2,3] {3,S} +6 C ux {3,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H_Sp-6C-3C", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} +3 *3 C u0 {1,S} {5,S} {6,S} +4 *4 H u0 {2,S} +5 H u[0,1,2,3] {3,S} +6 C ux {3,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H_Sp-6C-3C_Ext-2C-R", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} {7,[S,B,D,T,Q]} +3 *3 C u0 {1,S} {5,S} {6,S} +4 *4 H u0 {2,S} +5 H u[0,1,2,3] {3,S} +6 C ux {3,S} +7 R!H ux {2,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 7, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H_N-Sp-6C-3C", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} +3 *3 C u0 {1,S} {5,S} {6,D} +4 *4 H u0 {2,S} +5 H u[0,1,2,3] {3,S} +6 C ux {3,D} +""", + kinetics = None, +) + +entry( + index = 8, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H_N-Sp-6C-3C_Ext-2C-R", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} {7,[S,B,D,T,Q]} +3 *3 C u0 {1,S} {5,S} {6,D} +4 *4 H u0 {2,S} +5 H u[0,1,2,3] {3,S} +6 C ux {3,D} +7 R!H ux {2,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 9, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} +3 *3 C u0 {1,S} {5,S} {6,[S,B,D,T,Q]} +4 *4 F1s u0 {2,S} +5 R u0 {3,S} +6 C u0 {3,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 10, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} +3 *3 C u0 {1,S} {5,S} {6,[S,B,D,T,Q]} {7,[S,B,D,T,Q]} +4 *4 F1s u0 {2,S} +5 H u0 {3,S} +6 C u0 {3,[S,B,D,T,Q]} +7 F ux {3,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 11, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R_Ext-6C-R_Ext-6C-R_8R!H->C", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} {8,S} +3 *3 C u0 {1,S} {5,S} {6,[S,B,D,T,Q]} {7,[S,B,D,T,Q]} +4 *4 F1s u0 {2,S} +5 H u0 {3,S} +6 C u0 {3,[S,B,D,T,Q]} +7 F ux {3,[S,B,D,T,Q]} +8 C u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 12, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R_Ext-6C-R_Ext-6C-R_8R!H->C_Ext-8C-R_9R!H->C", + group = +""" +1 *2 O u0 r0 {2,S} {3,S} +2 *1 C u0 p0 r0 {1,S} {4,S} {8,S} +3 *3 C u0 r0 {1,S} {5,S} {6,[S,B,D,T,Q]} {7,[S,B,D,T,Q]} +4 *4 F1s u0 r0 {2,S} +5 H u0 r0 {3,S} +6 C u0 r0 {3,[S,B,D,T,Q]} +7 F ux {3,[S,B,D,T,Q]} +8 C u0 r0 {2,S} {9,S} +9 C u0 r0 {8,S} +""", + kinetics = None, +) + +entry( + index = 13, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R_Ext-6C-R_Ext-6C-R_8R!H->C_Ext-8C-R_N-9R!H->C", + group = +""" +1 *2 O u0 r0 {2,S} {3,S} +2 *1 C u0 p0 r0 {1,S} {4,S} {8,S} +3 *3 C u0 r0 {1,S} {5,S} {6,[S,B,D,T,Q]} {7,[S,B,D,T,Q]} +4 *4 F1s u0 r0 {2,S} +5 H u0 r0 {3,S} +6 C u0 r0 {3,[S,B,D,T,Q]} +7 F ux {3,[S,B,D,T,Q]} +8 C u0 r0 {2,S} {9,S} +9 F u0 r0 {8,S} +""", + kinetics = None, +) + +entry( + index = 14, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R_Ext-6C-R_Ext-6C-R_N-8R!H->C", + group = +""" +1 *2 O u0 r0 {2,S} {3,S} +2 *1 C u0 p0 r0 {1,S} {4,S} {8,S} +3 *3 C u0 r0 {1,S} {5,S} {6,[S,B,D,T,Q]} {7,[S,B,D,T,Q]} +4 *4 F1s u0 r0 {2,S} +5 H u0 r0 {3,S} +6 C u0 r0 {3,[S,B,D,T,Q]} +7 F ux {3,[S,B,D,T,Q]} +8 F u0 r0 {2,S} +""", + kinetics = None, +) + +entry( + index = 15, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-6C-R_Ext-6C-R_7R!H->C", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} {7,S} +3 *3 C u0 {1,S} {5,S} {6,[S,B,D,T,Q]} +4 *4 F1s u0 {2,S} +5 F u0 {3,S} +6 C u0 {3,[S,B,D,T,Q]} +7 C u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 16, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-6C-R_Ext-6C-R_7R!H->C_Ext-7C-R_8R!H->C", + group = +""" +1 *2 O u0 r0 {2,S} {3,S} +2 *1 C u0 p0 r0 {1,S} {4,S} {7,S} +3 *3 C u0 r0 {1,S} {5,S} {6,[S,B,D,T,Q]} +4 *4 F1s u0 r0 {2,S} +5 F u0 r0 {3,S} +6 C u0 r0 {3,[S,B,D,T,Q]} +7 C u0 r0 {2,S} {8,S} +8 C u0 r0 {7,S} +""", + kinetics = None, +) + +entry( + index = 17, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-6C-R_Ext-6C-R_7R!H->C_Ext-7C-R_N-8R!H->C", + group = +""" +1 *2 O u0 r0 {2,S} {3,S} +2 *1 C u0 p0 r0 {1,S} {4,S} {7,S} +3 *3 C u0 r0 {1,S} {5,S} {6,[S,B,D,T,Q]} +4 *4 F1s u0 r0 {2,S} +5 F u0 r0 {3,S} +6 C u0 r0 {3,[S,B,D,T,Q]} +7 C u0 r0 {2,S} {8,S} +8 F u0 r0 {7,S} +""", + kinetics = None, +) + +entry( + index = 18, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-6C-R_Ext-6C-R_N-7R!H->C", + group = +""" +1 *2 O u0 r0 {2,S} {3,S} +2 *1 C u0 p0 r0 {1,S} {4,S} {7,S} +3 *3 C u0 r0 {1,S} {5,S} {6,[S,B,D,T,Q]} +4 *4 F1s u0 r0 {2,S} +5 F u0 r0 {3,S} +6 C u0 r0 {3,[S,B,D,T,Q]} +7 F u0 r0 {2,S} +""", + kinetics = None, +) + +entry( + index = 19, + label = "Root_3C-u0_Ext-3C-R_N-6R!H->C", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} +3 *3 C u0 {1,S} {5,S} {6,[S,B,D,T,Q]} +4 *4 [F1s,H] u0 {2,S} +5 C u[0,1,2,3] {3,S} +6 O ux {3,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 20, + label = "Root_3C-u0_Ext-3C-R_N-6R!H->C_4F1sH->H", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} +3 *3 C u0 {1,S} {5,S} {6,[S,B,D,T,Q]} +4 *4 H u0 {2,S} +5 C u0 {3,S} +6 O u0 {3,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 21, + label = "Root_3C-u0_Ext-3C-R_N-6R!H->C_4F1sH->H_Ext-2C-R", + group = +""" +1 *2 O u0 r0 {2,S} {3,S} +2 *1 C u0 p0 r0 {1,S} {4,S} {7,[S,B,D,T,Q]} +3 *3 C u0 r0 {1,S} {5,S} {6,[S,B,D,T,Q]} +4 *4 H u0 r0 {2,S} +5 C u0 r0 {3,S} +6 O u0 r0 {3,[S,B,D,T,Q]} +7 R!H ux {2,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 22, + label = "Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} +3 *3 C u0 {1,S} {5,S} {6,D} +4 *4 F1s u0 {2,S} +5 C u[0,1,2,3] {3,S} +6 O ux {3,D} +""", + kinetics = None, +) + +entry( + index = 23, + label = "Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H_Ext-5R-R_Ext-5R-R_7R!H->C", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} {7,S} +3 *3 C u0 {1,S} {5,S} {6,D} +4 *4 F1s u0 {2,S} +5 C u[0,1,2,3] {3,S} +6 O ux {3,D} +7 C u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 24, + label = "Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H_Ext-5R-R_Ext-5R-R_7R!H->C_Ext-7C-R_8R!H->C", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} {7,S} +3 *3 C u0 {1,S} {5,S} {6,D} +4 *4 F1s u0 {2,S} +5 C u[0,1,2,3] {3,S} +6 O ux {3,D} +7 C u0 r0 {2,S} {8,S} +8 C u0 r0 {7,S} +""", + kinetics = None, +) + +entry( + index = 25, + label = "Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H_Ext-5R-R_Ext-5R-R_7R!H->C_Ext-7C-R_N-8R!H->C", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} {7,S} +3 *3 C u0 {1,S} {5,S} {6,D} +4 *4 F1s u0 {2,S} +5 C u[0,1,2,3] {3,S} +6 O ux {3,D} +7 C u0 r0 {2,S} {8,S} +8 F u0 r0 {7,S} +""", + kinetics = None, +) + +entry( + index = 26, + label = "Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H_Ext-5R-R_Ext-5R-R_N-7R!H->C", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} {7,S} +3 *3 C u0 {1,S} {5,S} {6,D} +4 *4 F1s u0 {2,S} +5 C u[0,1,2,3] {3,S} +6 O ux {3,D} +7 F u0 r0 {2,S} +""", + kinetics = None, +) + +entry( + index = 27, + label = "Root_3C-u0_4F1sH->H", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} +3 *3 C u0 {1,S} {5,S} +4 *4 H u0 {2,S} +5 C u[0,1,2,3] {3,S} +""", + kinetics = None, +) + +entry( + index = 28, + label = "Root_3C-u0_4F1sH->H_Ext-2C-R_Ext-6R!H-R", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} {6,S} +3 *3 C u0 {1,S} {5,S} +4 *4 H u0 {2,S} +5 C u[0,1,2,3] {3,S} +6 C u0 r0 {2,S} {7,[S,B,D,T,Q]} +7 R!H ux {6,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 29, + label = "Root_3C-u0_N-4F1sH->H", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} +3 *3 C u0 {1,S} {5,S} +4 *4 F1s u0 {2,S} +5 C u[0,1,2,3] {3,S} +""", + kinetics = None, +) + +entry( + index = 30, + label = "Root_3C-u0_N-4F1sH->H_Ext-5R-R_Ext-5R-R_6R!H->C", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} {6,S} +3 *3 C u0 {1,S} {5,S} +4 *4 F1s u0 {2,S} +5 C u[0,1,2,3] {3,S} +6 C u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 31, + label = "Root_3C-u0_N-4F1sH->H_Ext-5R-R_Ext-5R-R_6R!H->C_Ext-6C-R_7R!H->C", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} {6,S} +3 *3 C u0 {1,S} {5,S} +4 *4 F1s u0 {2,S} +5 C u[0,1,2,3] {3,S} +6 C u0 r0 {2,S} {7,S} +7 C u0 r0 {6,S} +""", + kinetics = None, +) + +entry( + index = 32, + label = "Root_3C-u0_N-4F1sH->H_Ext-5R-R_Ext-5R-R_6R!H->C_Ext-6C-R_N-7R!H->C", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} {6,S} +3 *3 C u0 {1,S} {5,S} +4 *4 F1s u0 {2,S} +5 C u[0,1,2,3] {3,S} +6 C u0 r0 {2,S} {7,S} +7 F u0 r0 {6,S} +""", + kinetics = None, +) + +entry( + index = 33, + label = "Root_3C-u0_N-4F1sH->H_Ext-5R-R_Ext-5R-R_N-6R!H->C", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} {6,S} +3 *3 C u0 {1,S} {5,S} +4 *4 F1s u0 {2,S} +5 C u[0,1,2,3] {3,S} +6 F u0 r0 {2,S} +""", + kinetics = None, +) + +entry( + index = 34, + label = "Root_N-3C-u0", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} +3 *3 C u[1,2,3] {1,S} {5,S} +4 *4 [F1s,H] u0 {2,S} +5 R u[0,1,2,3] {3,S} +""", + kinetics = None, +) + +entry( + index = 35, + label = "Root_N-3C-u0_5R->O", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} +3 *3 C u[1,2,3] {1,S} {5,S} +4 *4 F1s u0 {2,S} +5 O u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 36, + label = "Root_N-3C-u0_5R->O_Ext-5O-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5O-R_Ext-7R!H-R_Ext-7R!H-R_Ext-5O-R_Ext-6R!H-R_Ext-7R!H-R_Ext-6R!H-R_7R!H->C", + group = +""" +1 *2 O u0 r0 {2,S} {3,S} +2 *1 C u0 p0 r0 {1,S} {4,S} +3 *3 C u[1,2,3] r0 {1,S} {5,S} +4 *4 F1s u0 r0 {2,S} +5 O u0 r0 {3,S} {6,[S,B,D,T,Q]} +6 C ux {5,[S,B,D,T,Q]} {7,S} +7 C u0 r0 {6,S} +""", + kinetics = None, +) + +entry( + index = 37, + label = "Root_N-3C-u0_5R->O_Ext-5O-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5O-R_Ext-7R!H-R_Ext-7R!H-R_Ext-5O-R_Ext-6R!H-R_Ext-7R!H-R_Ext-6R!H-R_N-7R!H->C", + group = +""" +1 *2 O u0 r0 {2,S} {3,S} +2 *1 C u0 p0 r0 {1,S} {4,S} +3 *3 C u[1,2,3] r0 {1,S} {5,S} +4 *4 F1s u0 r0 {2,S} +5 O u0 r0 {3,S} {6,[S,B,D,T,Q]} +6 C ux {5,[S,B,D,T,Q]} {7,S} +7 F u0 r0 {6,S} +""", + kinetics = None, +) + +entry( + index = 38, + label = "Root_N-3C-u0_N-5R->O", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} +3 *3 C u[1,2,3] {1,S} {5,S} +4 *4 [F1s,H] u0 {2,S} +5 [C,H,F] u[0,1,2,3] {3,S} +""", + kinetics = None, +) + +entry( + index = 39, + label = "Root_N-3C-u0_N-5R->O_Ext-5CFH-R", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} +3 *3 C u1 {1,S} {5,S} +4 *4 [F1s,H] u0 {2,S} +5 C u[0,1,2,3] {3,S} {6,[S,B,D,T,Q]} +6 R!H u0 {5,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 40, + label = "Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} +3 *3 C u1 {1,S} {5,S} +4 *4 [F1s,H] u0 {2,S} +5 C u[0,1,2,3] {3,S} {6,[S,B,D,T,Q]} +6 O u0 {5,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 41, + label = "Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} {7,S} +3 *3 C u1 {1,S} {5,S} +4 *4 F1s u0 {2,S} +5 C u[0,1,2,3] {3,S} {6,[S,B,D,T,Q]} +6 O u0 {5,[S,B,D,T,Q]} +7 R!H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 42, + label = "Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R_7R!H->C", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} {7,S} +3 *3 C u1 {1,S} {5,S} +4 *4 F1s u0 {2,S} +5 C u[0,1,2,3] {3,S} {6,[S,B,D,T,Q]} +6 O u0 {5,[S,B,D,T,Q]} +7 C u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 43, + label = "Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R_7R!H->C_Ext-7C-R_8R!H->C", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} {7,S} +3 *3 C u1 {1,S} {5,S} +4 *4 F1s u0 {2,S} +5 C u[0,1,2,3] {3,S} {6,[S,B,D,T,Q]} +6 O u0 r0 {5,[S,B,D,T,Q]} +7 C u0 r0 {2,S} {8,S} +8 C u0 r0 {7,S} +""", + kinetics = None, +) + +entry( + index = 44, + label = "Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R_7R!H->C_Ext-7C-R_N-8R!H->C", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} {7,S} +3 *3 C u1 {1,S} {5,S} +4 *4 F1s u0 {2,S} +5 C u[0,1,2,3] {3,S} {6,[S,B,D,T,Q]} +6 O u0 r0 {5,[S,B,D,T,Q]} +7 C u0 r0 {2,S} {8,S} +8 F u0 r0 {7,S} +""", + kinetics = None, +) + +entry( + index = 45, + label = "Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R_N-7R!H->C", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} {7,S} +3 *3 C u1 {1,S} {5,S} +4 *4 F1s u0 {2,S} +5 C u[0,1,2,3] {3,S} {6,[S,B,D,T,Q]} +6 O u0 r0 {5,[S,B,D,T,Q]} +7 F u0 r0 {2,S} +""", + kinetics = None, +) + +entry( + index = 46, + label = "Root_N-3C-u0_N-5R->O_Ext-5CFH-R_N-6R!H->O", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} +3 *3 C u1 {1,S} {5,S} +4 *4 [F1s,H] u0 {2,S} +5 C u[0,1,2,3] {3,S} {6,S} +6 [C,Si,S,F,I,P,Br,Cl,N,Li] u0 r0 {5,S} +""", + kinetics = None, +) + +entry( + index = 47, + label = "Root_N-3C-u0_N-5R->O_4F1sH->H", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} +3 *3 C u[1,2,3] {1,S} {5,S} +4 *4 H u0 {2,S} +5 [C,H,F] u[0,1,2,3] {3,S} +""", + kinetics = None, +) + +entry( + index = 48, + label = "Root_N-3C-u0_N-5R->O_N-4F1sH->H", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *1 C u0 p0 {1,S} {4,S} +3 *3 C u[1,2,3] {1,S} {5,S} +4 *4 F1s u0 {2,S} +5 [C,H,F] u[0,1,2,3] {3,S} +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: Root_3C-u0 + L3: Root_3C-u0_Ext-3C-R + L4: Root_3C-u0_Ext-3C-R_6R!H->C + L5: Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H + L6: Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H_Sp-6C-3C + L7: Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H_Sp-6C-3C_Ext-2C-R + L6: Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H_N-Sp-6C-3C + L7: Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H_N-Sp-6C-3C_Ext-2C-R + L5: Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H + L6: Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R + L7: Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R_Ext-6C-R_Ext-6C-R_8R!H->C + L8: Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R_Ext-6C-R_Ext-6C-R_8R!H->C_Ext-8C-R_9R!H->C + L8: Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R_Ext-6C-R_Ext-6C-R_8R!H->C_Ext-8C-R_N-9R!H->C + L7: Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R_Ext-6C-R_Ext-6C-R_N-8R!H->C + L6: Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-6C-R_Ext-6C-R_7R!H->C + L7: Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-6C-R_Ext-6C-R_7R!H->C_Ext-7C-R_8R!H->C + L7: Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-6C-R_Ext-6C-R_7R!H->C_Ext-7C-R_N-8R!H->C + L6: Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-6C-R_Ext-6C-R_N-7R!H->C + L4: Root_3C-u0_Ext-3C-R_N-6R!H->C + L5: Root_3C-u0_Ext-3C-R_N-6R!H->C_4F1sH->H + L6: Root_3C-u0_Ext-3C-R_N-6R!H->C_4F1sH->H_Ext-2C-R + L5: Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H + L6: Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H_Ext-5R-R_Ext-5R-R_7R!H->C + L7: Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H_Ext-5R-R_Ext-5R-R_7R!H->C_Ext-7C-R_8R!H->C + L7: Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H_Ext-5R-R_Ext-5R-R_7R!H->C_Ext-7C-R_N-8R!H->C + L6: Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H_Ext-5R-R_Ext-5R-R_N-7R!H->C + L3: Root_3C-u0_4F1sH->H + L4: Root_3C-u0_4F1sH->H_Ext-2C-R_Ext-6R!H-R + L3: Root_3C-u0_N-4F1sH->H + L4: Root_3C-u0_N-4F1sH->H_Ext-5R-R_Ext-5R-R_6R!H->C + L5: Root_3C-u0_N-4F1sH->H_Ext-5R-R_Ext-5R-R_6R!H->C_Ext-6C-R_7R!H->C + L5: Root_3C-u0_N-4F1sH->H_Ext-5R-R_Ext-5R-R_6R!H->C_Ext-6C-R_N-7R!H->C + L4: Root_3C-u0_N-4F1sH->H_Ext-5R-R_Ext-5R-R_N-6R!H->C + L2: Root_N-3C-u0 + L3: Root_N-3C-u0_5R->O + L4: Root_N-3C-u0_5R->O_Ext-5O-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5O-R_Ext-7R!H-R_Ext-7R!H-R_Ext-5O-R_Ext-6R!H-R_Ext-7R!H-R_Ext-6R!H-R_7R!H->C + L4: Root_N-3C-u0_5R->O_Ext-5O-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5O-R_Ext-7R!H-R_Ext-7R!H-R_Ext-5O-R_Ext-6R!H-R_Ext-7R!H-R_Ext-6R!H-R_N-7R!H->C + L3: Root_N-3C-u0_N-5R->O + L4: Root_N-3C-u0_N-5R->O_Ext-5CFH-R + L5: Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O + L6: Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R + L7: Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R_7R!H->C + L8: Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R_7R!H->C_Ext-7C-R_8R!H->C + L8: Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R_7R!H->C_Ext-7C-R_N-8R!H->C + L7: Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R_N-7R!H->C + L5: Root_N-3C-u0_N-5R->O_Ext-5CFH-R_N-6R!H->O + L4: Root_N-3C-u0_N-5R->O_4F1sH->H + L4: Root_N-3C-u0_N-5R->O_N-4F1sH->H +""" +) + diff --git a/input/kinetics/families/CO_CF_bond_dissociation/rules.py b/input/kinetics/families/CO_CF_bond_dissociation/rules.py new file mode 100644 index 0000000000..40fbb16141 --- /dev/null +++ b/input/kinetics/families/CO_CF_bond_dissociation/rules.py @@ -0,0 +1,743 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "CO_CF_bond_dissociation/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(1.7692e+11,'s^-1'), n=0.324855, w0=(858983,'J/mol'), E0=(231198,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6777577784961174, var=182.80081293568, Tref=1000.0, N=29, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 29 training reactions at node Root + Total Standard Deviation in ln(k): 28.807699237569707"""), + rank = 11, + shortDesc = """BM rule fitted to 29 training reactions at node Root +Total Standard Deviation in ln(k): 28.807699237569707""", + longDesc = +""" +BM rule fitted to 29 training reactions at node Root +Total Standard Deviation in ln(k): 28.807699237569707 +""", +) + +entry( + index = 2, + label = "Root_3C-u0", + kinetics = ArrheniusBM(A=(2.47818e+09,'s^-1'), n=0.861381, w0=(854900,'J/mol'), E0=(277308,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6692595139791464, var=77.76872148230618, Tref=1000.0, N=20, data_mean=0.0, correlation='Root_3C-u0',), comment="""BM rule fitted to 20 training reactions at node Root_3C-u0 + Total Standard Deviation in ln(k): 19.36062875041854"""), + rank = 11, + shortDesc = """BM rule fitted to 20 training reactions at node Root_3C-u0 +Total Standard Deviation in ln(k): 19.36062875041854""", + longDesc = +""" +BM rule fitted to 20 training reactions at node Root_3C-u0 +Total Standard Deviation in ln(k): 19.36062875041854 +""", +) + +entry( + index = 3, + label = "Root_N-3C-u0", + kinetics = ArrheniusBM(A=(1.23143e+21,'s^-1'), n=-2.50667, w0=(868056,'J/mol'), E0=(148173,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.8624436223105892, var=182.81038519661487, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-3C-u0',), comment="""BM rule fitted to 9 training reactions at node Root_N-3C-u0 + Total Standard Deviation in ln(k): 29.27244367522054"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-3C-u0 +Total Standard Deviation in ln(k): 29.27244367522054""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_N-3C-u0 +Total Standard Deviation in ln(k): 29.27244367522054 +""", +) + +entry( + index = 4, + label = "Root_3C-u0_Ext-3C-R", + kinetics = ArrheniusBM(A=(6.92372e+10,'s^-1'), n=0.470936, w0=(854900,'J/mol'), E0=(298295,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.7184201157198755, var=91.48851188125899, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_3C-u0_Ext-3C-R',), comment="""BM rule fitted to 15 training reactions at node Root_3C-u0_Ext-3C-R + Total Standard Deviation in ln(k): 20.980291951237902"""), + rank = 11, + shortDesc = """BM rule fitted to 15 training reactions at node Root_3C-u0_Ext-3C-R +Total Standard Deviation in ln(k): 20.980291951237902""", + longDesc = +""" +BM rule fitted to 15 training reactions at node Root_3C-u0_Ext-3C-R +Total Standard Deviation in ln(k): 20.980291951237902 +""", +) + +entry( + index = 5, + label = "Root_3C-u0_4F1sH->H", + kinetics = ArrheniusBM(A=(1.06172e+06,'s^-1'), n=1.81129, w0=(810500,'J/mol'), E0=(200604,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2914832305231129, var=0.8524145049606787, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3C-u0_4F1sH->H',), comment="""BM rule fitted to 2 training reactions at node Root_3C-u0_4F1sH->H + Total Standard Deviation in ln(k): 2.583267580159321"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_3C-u0_4F1sH->H +Total Standard Deviation in ln(k): 2.583267580159321""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_3C-u0_4F1sH->H +Total Standard Deviation in ln(k): 2.583267580159321 +""", +) + +entry( + index = 6, + label = "Root_3C-u0_N-4F1sH->H", + kinetics = ArrheniusBM(A=(2.26102e+08,'s^-1'), n=1.05774, w0=(884500,'J/mol'), E0=(239223,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.7634447603801581, var=1.8615255450780699, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3C-u0_N-4F1sH->H',), comment="""BM rule fitted to 3 training reactions at node Root_3C-u0_N-4F1sH->H + Total Standard Deviation in ln(k): 4.653418041913274"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_3C-u0_N-4F1sH->H +Total Standard Deviation in ln(k): 4.653418041913274""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_3C-u0_N-4F1sH->H +Total Standard Deviation in ln(k): 4.653418041913274 +""", +) + +entry( + index = 7, + label = "Root_N-3C-u0_5R->O", + kinetics = ArrheniusBM(A=(1442.74,'s^-1'), n=2.34038, w0=(884500,'J/mol'), E0=(262358,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3091352839065565, var=0.07250119342877144, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3C-u0_5R->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-3C-u0_5R->O + Total Standard Deviation in ln(k): 1.3165177009397473"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3C-u0_5R->O +Total Standard Deviation in ln(k): 1.3165177009397473""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3C-u0_5R->O +Total Standard Deviation in ln(k): 1.3165177009397473 +""", +) + +entry( + index = 8, + label = "Root_N-3C-u0_N-5R->O", + kinetics = ArrheniusBM(A=(9.58631e+15,'s^-1'), n=-0.959937, w0=(863357,'J/mol'), E0=(88914.8,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.7742604615997749, var=5.222373300839574, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-3C-u0_N-5R->O',), comment="""BM rule fitted to 7 training reactions at node Root_N-3C-u0_N-5R->O + Total Standard Deviation in ln(k): 6.5267013968133805"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-3C-u0_N-5R->O +Total Standard Deviation in ln(k): 6.5267013968133805""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_N-3C-u0_N-5R->O +Total Standard Deviation in ln(k): 6.5267013968133805 +""", +) + +entry( + index = 9, + label = "Root_3C-u0_Ext-3C-R_6R!H->C", + kinetics = ArrheniusBM(A=(1.88378e+08,'s^-1'), n=1.25681, w0=(854900,'J/mol'), E0=(341318,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.7542736892274401, var=20.61472203885867, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_3C-u0_Ext-3C-R_6R!H->C',), comment="""BM rule fitted to 10 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C + Total Standard Deviation in ln(k): 10.997346550305378"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C +Total Standard Deviation in ln(k): 10.997346550305378""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C +Total Standard Deviation in ln(k): 10.997346550305378 +""", +) + +entry( + index = 10, + label = "Root_3C-u0_Ext-3C-R_N-6R!H->C", + kinetics = ArrheniusBM(A=(0.712078,'s^-1'), n=3.52746, w0=(854900,'J/mol'), E0=(181257,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2527575518203657, var=31.37635153084892, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_3C-u0_Ext-3C-R_N-6R!H->C',), comment="""BM rule fitted to 5 training reactions at node Root_3C-u0_Ext-3C-R_N-6R!H->C + Total Standard Deviation in ln(k): 11.864512106901413"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_3C-u0_Ext-3C-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.864512106901413""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_3C-u0_Ext-3C-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.864512106901413 +""", +) + +entry( + index = 11, + label = "Root_3C-u0_4F1sH->H_Ext-2C-R_Ext-6R!H-R", + kinetics = Arrhenius(A=(560000,'s^-1'), n=1.87, Ea=(187.16,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3C-u0_4F1sH->H_Ext-2C-R_Ext-6R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_3C-u0_4F1sH->H_Ext-2C-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3C-u0_4F1sH->H_Ext-2C-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3C-u0_4F1sH->H_Ext-2C-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 12, + label = "Root_3C-u0_N-4F1sH->H_Ext-5R-R_Ext-5R-R_6R!H->C", + kinetics = ArrheniusBM(A=(3.24508e+08,'s^-1'), n=0.995515, w0=(884500,'J/mol'), E0=(242338,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.8599959327159629, var=0.4886018210428632, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3C-u0_N-4F1sH->H_Ext-5R-R_Ext-5R-R_6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_3C-u0_N-4F1sH->H_Ext-5R-R_Ext-5R-R_6R!H->C + Total Standard Deviation in ln(k): 3.5621047972691544"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_3C-u0_N-4F1sH->H_Ext-5R-R_Ext-5R-R_6R!H->C +Total Standard Deviation in ln(k): 3.5621047972691544""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_3C-u0_N-4F1sH->H_Ext-5R-R_Ext-5R-R_6R!H->C +Total Standard Deviation in ln(k): 3.5621047972691544 +""", +) + +entry( + index = 13, + label = "Root_3C-u0_N-4F1sH->H_Ext-5R-R_Ext-5R-R_N-6R!H->C", + kinetics = Arrhenius(A=(8.1e+07,'s^-1'), n=1.22, Ea=(203.77,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3C-u0_N-4F1sH->H_Ext-5R-R_Ext-5R-R_N-6R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3C-u0_N-4F1sH->H_Ext-5R-R_Ext-5R-R_N-6R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3C-u0_N-4F1sH->H_Ext-5R-R_Ext-5R-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3C-u0_N-4F1sH->H_Ext-5R-R_Ext-5R-R_N-6R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 14, + label = "Root_N-3C-u0_5R->O_Ext-5O-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5O-R_Ext-7R!H-R_Ext-7R!H-R_Ext-5O-R_Ext-6R!H-R_Ext-7R!H-R_Ext-6R!H-R_7R!H->C", + kinetics = Arrhenius(A=(5066.67,'s^-1'), n=2.17, Ea=(279.293,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3C-u0_5R->O_Ext-5O-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5O-R_Ext-7R!H-R_Ext-7R!H-R_Ext-5O-R_Ext-6R!H-R_Ext-7R!H-R_Ext-6R!H-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3C-u0_5R->O_Ext-5O-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5O-R_Ext-7R!H-R_Ext-7R!H-R_Ext-5O-R_Ext-6R!H-R_Ext-7R!H-R_Ext-6R!H-R_7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3C-u0_5R->O_Ext-5O-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5O-R_Ext-7R!H-R_Ext-7R!H-R_Ext-5O-R_Ext-6R!H-R_Ext-7R!H-R_Ext-6R!H-R_7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3C-u0_5R->O_Ext-5O-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5O-R_Ext-7R!H-R_Ext-7R!H-R_Ext-5O-R_Ext-6R!H-R_Ext-7R!H-R_Ext-6R!H-R_7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 15, + label = "Root_N-3C-u0_5R->O_Ext-5O-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5O-R_Ext-7R!H-R_Ext-7R!H-R_Ext-5O-R_Ext-6R!H-R_Ext-7R!H-R_Ext-6R!H-R_N-7R!H->C", + kinetics = Arrhenius(A=(413.333,'s^-1'), n=2.51, Ea=(275.492,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3C-u0_5R->O_Ext-5O-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5O-R_Ext-7R!H-R_Ext-7R!H-R_Ext-5O-R_Ext-6R!H-R_Ext-7R!H-R_Ext-6R!H-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3C-u0_5R->O_Ext-5O-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5O-R_Ext-7R!H-R_Ext-7R!H-R_Ext-5O-R_Ext-6R!H-R_Ext-7R!H-R_Ext-6R!H-R_N-7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3C-u0_5R->O_Ext-5O-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5O-R_Ext-7R!H-R_Ext-7R!H-R_Ext-5O-R_Ext-6R!H-R_Ext-7R!H-R_Ext-6R!H-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3C-u0_5R->O_Ext-5O-R_Ext-6R!H-R_Ext-6R!H-R_Ext-5O-R_Ext-7R!H-R_Ext-7R!H-R_Ext-5O-R_Ext-6R!H-R_Ext-7R!H-R_Ext-6R!H-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 16, + label = "Root_N-3C-u0_N-5R->O_Ext-5CFH-R", + kinetics = ArrheniusBM(A=(8.0753e+17,'s^-1'), n=-1.61059, w0=(869700,'J/mol'), E0=(87219.6,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.8571501529406776, var=9.315323403483951, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3C-u0_N-5R->O_Ext-5CFH-R',), comment="""BM rule fitted to 5 training reactions at node Root_N-3C-u0_N-5R->O_Ext-5CFH-R + Total Standard Deviation in ln(k): 8.27229848369812"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3C-u0_N-5R->O_Ext-5CFH-R +Total Standard Deviation in ln(k): 8.27229848369812""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-3C-u0_N-5R->O_Ext-5CFH-R +Total Standard Deviation in ln(k): 8.27229848369812 +""", +) + +entry( + index = 17, + label = "Root_N-3C-u0_N-5R->O_4F1sH->H", + kinetics = Arrhenius(A=(2.78e+10,'s^-1'), n=0.74, Ea=(93.971,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3C-u0_N-5R->O_4F1sH->H',), comment="""BM rule fitted to 1 training reactions at node Root_N-3C-u0_N-5R->O_4F1sH->H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3C-u0_N-5R->O_4F1sH->H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3C-u0_N-5R->O_4F1sH->H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 18, + label = "Root_N-3C-u0_N-5R->O_N-4F1sH->H", + kinetics = Arrhenius(A=(5.95e+09,'s^-1'), n=1.2, Ea=(114.447,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3C-u0_N-5R->O_N-4F1sH->H',), comment="""BM rule fitted to 1 training reactions at node Root_N-3C-u0_N-5R->O_N-4F1sH->H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3C-u0_N-5R->O_N-4F1sH->H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3C-u0_N-5R->O_N-4F1sH->H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 19, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H", + kinetics = ArrheniusBM(A=(5.33529e+06,'s^-1'), n=1.68731, w0=(810500,'J/mol'), E0=(371458,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6733351941705963, var=2.373086586630239, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H',), comment="""BM rule fitted to 4 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H + Total Standard Deviation in ln(k): 4.78005643929893"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H +Total Standard Deviation in ln(k): 4.78005643929893""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H +Total Standard Deviation in ln(k): 4.78005643929893 +""", +) + +entry( + index = 20, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H", + kinetics = ArrheniusBM(A=(2.51262e+09,'s^-1'), n=0.944838, w0=(884500,'J/mol'), E0=(316948,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.8162107718604638, var=1.158683241102774, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H',), comment="""BM rule fitted to 6 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H + Total Standard Deviation in ln(k): 4.20872076868567"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H +Total Standard Deviation in ln(k): 4.20872076868567""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H +Total Standard Deviation in ln(k): 4.20872076868567 +""", +) + +entry( + index = 21, + label = "Root_3C-u0_Ext-3C-R_N-6R!H->C_4F1sH->H", + kinetics = ArrheniusBM(A=(1.26773e+06,'s^-1'), n=1.81827, w0=(810500,'J/mol'), E0=(243824,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3011800064263426, var=0.07060990627683403, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3C-u0_Ext-3C-R_N-6R!H->C_4F1sH->H',), comment="""BM rule fitted to 2 training reactions at node Root_3C-u0_Ext-3C-R_N-6R!H->C_4F1sH->H + Total Standard Deviation in ln(k): 1.2894424057733238"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_3C-u0_Ext-3C-R_N-6R!H->C_4F1sH->H +Total Standard Deviation in ln(k): 1.2894424057733238""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_3C-u0_Ext-3C-R_N-6R!H->C_4F1sH->H +Total Standard Deviation in ln(k): 1.2894424057733238 +""", +) + +entry( + index = 22, + label = "Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H", + kinetics = ArrheniusBM(A=(3.00447e+11,'s^-1'), n=0.142229, w0=(884500,'J/mol'), E0=(179410,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6192537485214316, var=0.4264811837744896, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H',), comment="""BM rule fitted to 3 training reactions at node Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H + Total Standard Deviation in ln(k): 2.8651167453379944"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H +Total Standard Deviation in ln(k): 2.8651167453379944""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H +Total Standard Deviation in ln(k): 2.8651167453379944 +""", +) + +entry( + index = 23, + label = "Root_3C-u0_N-4F1sH->H_Ext-5R-R_Ext-5R-R_6R!H->C_Ext-6C-R_7R!H->C", + kinetics = Arrhenius(A=(1.63e+08,'s^-1'), n=1.07, Ea=(213.91,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3C-u0_N-4F1sH->H_Ext-5R-R_Ext-5R-R_6R!H->C_Ext-6C-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3C-u0_N-4F1sH->H_Ext-5R-R_Ext-5R-R_6R!H->C_Ext-6C-R_7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3C-u0_N-4F1sH->H_Ext-5R-R_Ext-5R-R_6R!H->C_Ext-6C-R_7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3C-u0_N-4F1sH->H_Ext-5R-R_Ext-5R-R_6R!H->C_Ext-6C-R_7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 24, + label = "Root_3C-u0_N-4F1sH->H_Ext-5R-R_Ext-5R-R_6R!H->C_Ext-6C-R_N-7R!H->C", + kinetics = Arrhenius(A=(7.65e+08,'s^-1'), n=0.9, Ea=(218.355,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3C-u0_N-4F1sH->H_Ext-5R-R_Ext-5R-R_6R!H->C_Ext-6C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3C-u0_N-4F1sH->H_Ext-5R-R_Ext-5R-R_6R!H->C_Ext-6C-R_N-7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3C-u0_N-4F1sH->H_Ext-5R-R_Ext-5R-R_6R!H->C_Ext-6C-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3C-u0_N-4F1sH->H_Ext-5R-R_Ext-5R-R_6R!H->C_Ext-6C-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 25, + label = "Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O", + kinetics = ArrheniusBM(A=(1.52814e+20,'s^-1'), n=-2.29136, w0=(866000,'J/mol'), E0=(94145,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.9018499239610573, var=13.34948207081968, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O',), comment="""BM rule fitted to 4 training reactions at node Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O + Total Standard Deviation in ln(k): 9.59064371714607"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O +Total Standard Deviation in ln(k): 9.59064371714607""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O +Total Standard Deviation in ln(k): 9.59064371714607 +""", +) + +entry( + index = 26, + label = "Root_N-3C-u0_N-5R->O_Ext-5CFH-R_N-6R!H->O", + kinetics = Arrhenius(A=(2.59e+10,'s^-1'), n=0.65, Ea=(93.4178,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3C-u0_N-5R->O_Ext-5CFH-R_N-6R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3C-u0_N-5R->O_Ext-5CFH-R_N-6R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3C-u0_N-5R->O_Ext-5CFH-R_N-6R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3C-u0_N-5R->O_Ext-5CFH-R_N-6R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 27, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H_Sp-6C-3C", + kinetics = ArrheniusBM(A=(2.39758e+07,'s^-1'), n=1.55051, w0=(810500,'J/mol'), E0=(376423,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4330065775066352, var=15.076349500593945, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H_Sp-6C-3C',), comment="""BM rule fitted to 2 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H_Sp-6C-3C + Total Standard Deviation in ln(k): 8.87199674093404"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H_Sp-6C-3C +Total Standard Deviation in ln(k): 8.87199674093404""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H_Sp-6C-3C +Total Standard Deviation in ln(k): 8.87199674093404 +""", +) + +entry( + index = 28, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H_N-Sp-6C-3C", + kinetics = ArrheniusBM(A=(1.09359e+06,'s^-1'), n=1.83434, w0=(810500,'J/mol'), E0=(366392,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.9059763464226868, var=0.15395528289839813, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H_N-Sp-6C-3C',), comment="""BM rule fitted to 2 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H_N-Sp-6C-3C + Total Standard Deviation in ln(k): 3.062923104012883"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H_N-Sp-6C-3C +Total Standard Deviation in ln(k): 3.062923104012883""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H_N-Sp-6C-3C +Total Standard Deviation in ln(k): 3.062923104012883 +""", +) + +entry( + index = 29, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R", + kinetics = ArrheniusBM(A=(2.78616e+10,'s^-1'), n=0.778363, w0=(884500,'J/mol'), E0=(324643,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.757449698666084, var=5.235323067579039, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R + Total Standard Deviation in ln(k): 6.490139869103488"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R +Total Standard Deviation in ln(k): 6.490139869103488""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R +Total Standard Deviation in ln(k): 6.490139869103488 +""", +) + +entry( + index = 30, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-6C-R_Ext-6C-R_7R!H->C", + kinetics = ArrheniusBM(A=(3.40039e+08,'s^-1'), n=1.04554, w0=(884500,'J/mol'), E0=(303503,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.0007821082272592, var=0.21194032785901493, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-6C-R_Ext-6C-R_7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-6C-R_Ext-6C-R_7R!H->C + Total Standard Deviation in ln(k): 3.437447342551842"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-6C-R_Ext-6C-R_7R!H->C +Total Standard Deviation in ln(k): 3.437447342551842""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-6C-R_Ext-6C-R_7R!H->C +Total Standard Deviation in ln(k): 3.437447342551842 +""", +) + +entry( + index = 31, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-6C-R_Ext-6C-R_N-7R!H->C", + kinetics = Arrhenius(A=(5.66667e+08,'s^-1'), n=1.16, Ea=(347.838,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-6C-R_Ext-6C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-6C-R_Ext-6C-R_N-7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-6C-R_Ext-6C-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-6C-R_Ext-6C-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 32, + label = "Root_3C-u0_Ext-3C-R_N-6R!H->C_4F1sH->H_Ext-2C-R", + kinetics = Arrhenius(A=(1.865e+06,'s^-1'), n=1.71, Ea=(300.769,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3C-u0_Ext-3C-R_N-6R!H->C_4F1sH->H_Ext-2C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_N-6R!H->C_4F1sH->H_Ext-2C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_N-6R!H->C_4F1sH->H_Ext-2C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_N-6R!H->C_4F1sH->H_Ext-2C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 33, + label = "Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H_Ext-5R-R_Ext-5R-R_7R!H->C", + kinetics = ArrheniusBM(A=(6.65774e+11,'s^-1'), n=0.00218836, w0=(884500,'J/mol'), E0=(177973,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6972849589862858, var=1.4477353565343012, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H_Ext-5R-R_Ext-5R-R_7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H_Ext-5R-R_Ext-5R-R_7R!H->C + Total Standard Deviation in ln(k): 4.1641070894827825"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H_Ext-5R-R_Ext-5R-R_7R!H->C +Total Standard Deviation in ln(k): 4.1641070894827825""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H_Ext-5R-R_Ext-5R-R_7R!H->C +Total Standard Deviation in ln(k): 4.1641070894827825 +""", +) + +entry( + index = 34, + label = "Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H_Ext-5R-R_Ext-5R-R_N-7R!H->C", + kinetics = Arrhenius(A=(6.23333e+10,'s^-1'), n=0.42, Ea=(209.094,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H_Ext-5R-R_Ext-5R-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H_Ext-5R-R_Ext-5R-R_N-7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H_Ext-5R-R_Ext-5R-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H_Ext-5R-R_Ext-5R-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 35, + label = "Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R", + kinetics = ArrheniusBM(A=(6.37949e+12,'s^-1'), n=-0.260918, w0=(884500,'J/mol'), E0=(58357.6,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6856115219003344, var=11.027371376508752, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R + Total Standard Deviation in ln(k): 8.379863250291843"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R +Total Standard Deviation in ln(k): 8.379863250291843""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R +Total Standard Deviation in ln(k): 8.379863250291843 +""", +) + +entry( + index = 36, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H_Sp-6C-3C_Ext-2C-R", + kinetics = Arrhenius(A=(1.66e+07,'s^-1'), n=1.5, Ea=(382.799,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H_Sp-6C-3C_Ext-2C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H_Sp-6C-3C_Ext-2C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H_Sp-6C-3C_Ext-2C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H_Sp-6C-3C_Ext-2C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 37, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H_N-Sp-6C-3C_Ext-2C-R", + kinetics = Arrhenius(A=(3.895e+06,'s^-1'), n=1.63, Ea=(392.778,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H_N-Sp-6C-3C_Ext-2C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H_N-Sp-6C-3C_Ext-2C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H_N-Sp-6C-3C_Ext-2C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_4F1sH->H_N-Sp-6C-3C_Ext-2C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 38, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R_Ext-6C-R_Ext-6C-R_8R!H->C", + kinetics = ArrheniusBM(A=(5.8714e+09,'s^-1'), n=0.800009, w0=(884500,'J/mol'), E0=(319231,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.47358980818755825, var=0.32894092038645495, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R_Ext-6C-R_Ext-6C-R_8R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R_Ext-6C-R_Ext-6C-R_8R!H->C + Total Standard Deviation in ln(k): 2.339707294461017"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R_Ext-6C-R_Ext-6C-R_8R!H->C +Total Standard Deviation in ln(k): 2.339707294461017""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R_Ext-6C-R_Ext-6C-R_8R!H->C +Total Standard Deviation in ln(k): 2.339707294461017 +""", +) + +entry( + index = 39, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R_Ext-6C-R_Ext-6C-R_N-8R!H->C", + kinetics = Arrhenius(A=(1.19667e+11,'s^-1'), n=0.77, Ea=(346.77,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R_Ext-6C-R_Ext-6C-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R_Ext-6C-R_Ext-6C-R_N-8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R_Ext-6C-R_Ext-6C-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R_Ext-6C-R_Ext-6C-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 40, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-6C-R_Ext-6C-R_7R!H->C_Ext-7C-R_8R!H->C", + kinetics = Arrhenius(A=(4.77e+08,'s^-1'), n=1.06, Ea=(337.901,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-6C-R_Ext-6C-R_7R!H->C_Ext-7C-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-6C-R_Ext-6C-R_7R!H->C_Ext-7C-R_8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-6C-R_Ext-6C-R_7R!H->C_Ext-7C-R_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-6C-R_Ext-6C-R_7R!H->C_Ext-7C-R_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 41, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-6C-R_Ext-6C-R_7R!H->C_Ext-7C-R_N-8R!H->C", + kinetics = Arrhenius(A=(2.65e+08,'s^-1'), n=1.02, Ea=(339.685,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-6C-R_Ext-6C-R_7R!H->C_Ext-7C-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-6C-R_Ext-6C-R_7R!H->C_Ext-7C-R_N-8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-6C-R_Ext-6C-R_7R!H->C_Ext-7C-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-6C-R_Ext-6C-R_7R!H->C_Ext-7C-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 42, + label = "Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H_Ext-5R-R_Ext-5R-R_7R!H->C_Ext-7C-R_8R!H->C", + kinetics = Arrhenius(A=(2.235e+11,'s^-1'), n=0.12, Ea=(209.772,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H_Ext-5R-R_Ext-5R-R_7R!H->C_Ext-7C-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H_Ext-5R-R_Ext-5R-R_7R!H->C_Ext-7C-R_8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H_Ext-5R-R_Ext-5R-R_7R!H->C_Ext-7C-R_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H_Ext-5R-R_Ext-5R-R_7R!H->C_Ext-7C-R_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 43, + label = "Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H_Ext-5R-R_Ext-5R-R_7R!H->C_Ext-7C-R_N-8R!H->C", + kinetics = Arrhenius(A=(1.08e+12,'s^-1'), n=-0.04, Ea=(213.084,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H_Ext-5R-R_Ext-5R-R_7R!H->C_Ext-7C-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H_Ext-5R-R_Ext-5R-R_7R!H->C_Ext-7C-R_N-8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H_Ext-5R-R_Ext-5R-R_7R!H->C_Ext-7C-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_N-6R!H->C_N-4F1sH->H_Ext-5R-R_Ext-5R-R_7R!H->C_Ext-7C-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 44, + label = "Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R_7R!H->C", + kinetics = ArrheniusBM(A=(2.27763e+13,'s^-1'), n=-0.461038, w0=(884500,'J/mol'), E0=(42156.9,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.20493121391191868, var=2.5877165065631265, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R_7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R_7R!H->C + Total Standard Deviation in ln(k): 3.7397957545966576"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R_7R!H->C +Total Standard Deviation in ln(k): 3.7397957545966576""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R_7R!H->C +Total Standard Deviation in ln(k): 3.7397957545966576 +""", +) + +entry( + index = 45, + label = "Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R_N-7R!H->C", + kinetics = Arrhenius(A=(3.4e+06,'s^-1'), n=1.62, Ea=(129.638,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R_N-7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 46, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R_Ext-6C-R_Ext-6C-R_8R!H->C_Ext-8C-R_9R!H->C", + kinetics = Arrhenius(A=(5.9e+09,'s^-1'), n=0.8, Ea=(332.105,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R_Ext-6C-R_Ext-6C-R_8R!H->C_Ext-8C-R_9R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R_Ext-6C-R_Ext-6C-R_8R!H->C_Ext-8C-R_9R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R_Ext-6C-R_Ext-6C-R_8R!H->C_Ext-8C-R_9R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R_Ext-6C-R_Ext-6C-R_8R!H->C_Ext-8C-R_9R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 47, + label = "Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R_Ext-6C-R_Ext-6C-R_8R!H->C_Ext-8C-R_N-9R!H->C", + kinetics = Arrhenius(A=(2.49e+09,'s^-1'), n=0.79, Ea=(333.774,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R_Ext-6C-R_Ext-6C-R_8R!H->C_Ext-8C-R_N-9R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R_Ext-6C-R_Ext-6C-R_8R!H->C_Ext-8C-R_N-9R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R_Ext-6C-R_Ext-6C-R_8R!H->C_Ext-8C-R_N-9R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3C-u0_Ext-3C-R_6R!H->C_N-4F1sH->H_Ext-3C-R_Ext-6C-R_Ext-6C-R_8R!H->C_Ext-8C-R_N-9R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 48, + label = "Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R_7R!H->C_Ext-7C-R_8R!H->C", + kinetics = Arrhenius(A=(4.5e+06,'s^-1'), n=1.39, Ea=(90.007,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R_7R!H->C_Ext-7C-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R_7R!H->C_Ext-7C-R_8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R_7R!H->C_Ext-7C-R_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R_7R!H->C_Ext-7C-R_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 49, + label = "Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R_7R!H->C_Ext-7C-R_N-8R!H->C", + kinetics = Arrhenius(A=(9.25e+06,'s^-1'), n=1.44, Ea=(99.829,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R_7R!H->C_Ext-7C-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R_7R!H->C_Ext-7C-R_N-8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R_7R!H->C_Ext-7C-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3C-u0_N-5R->O_Ext-5CFH-R_6R!H->O_Ext-2C-R_7R!H->C_Ext-7C-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/CO_CF_bond_dissociation/training/dictionary.txt b/input/kinetics/families/CO_CF_bond_dissociation/training/dictionary.txt new file mode 100644 index 0000000000..c2f09367ea --- /dev/null +++ b/input/kinetics/families/CO_CF_bond_dissociation/training/dictionary.txt @@ -0,0 +1,679 @@ +C3F6O +1 *4 F u0 p3 c0 {8,S} +2 F u0 p3 c0 {8,S} +3 F u0 p3 c0 {8,S} +4 F u0 p3 c0 {9,S} +5 F u0 p3 c0 {10,S} +6 F u0 p3 c0 {10,S} +7 *2 O u0 p2 c0 {8,S} {9,S} +8 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +9 *3 C u0 p0 c0 {4,S} {7,S} {10,D} +10 C u0 p0 c0 {5,S} {6,S} {9,D} + +CF2O +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 *2 O u0 p2 c0 {4,D} +4 *1 C u0 p0 c0 {1,S} {2,S} {3,D} + +C2F4 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 *4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 *3 C u0 p0 c0 {3,S} {4,S} {5,D} + +C3F6O-2 +1 F u0 p3 c0 {8,S} +2 F u0 p3 c0 {8,S} +3 F u0 p3 c0 {8,S} +4 *4 F u0 p3 c0 {9,S} +5 F u0 p3 c0 {9,S} +6 F u0 p3 c0 {9,S} +7 *2 O u0 p2 c0 {9,S} {10,S} +8 C u0 p0 c0 {1,S} {2,S} {3,S} {10,S} +9 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +10 *3 C u0 p1 c0 {7,S} {8,S} + +C2F4-2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 *4 F u0 p3 c0 {6,S} +5 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 *3 C u0 p1 c0 {4,S} {5,S} + +C3HF7O +1 F u0 p3 c0 {9,S} +2 F u0 p3 c0 {10,S} +3 F u0 p3 c0 {10,S} +4 F u0 p3 c0 {10,S} +5 *4 F u0 p3 c0 {11,S} +6 F u0 p3 c0 {11,S} +7 F u0 p3 c0 {11,S} +8 *2 O u0 p2 c0 {9,S} {11,S} +9 *3 C u0 p0 c0 {1,S} {8,S} {10,S} {12,S} +10 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +11 *1 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +12 H u0 p0 c0 {9,S} + +C2HF5 +1 F u0 p3 c0 {6,S} +2 *4 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 *3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +8 H u0 p0 c0 {6,S} + +C3F6O2 +1 F u0 p3 c0 {9,S} +2 F u0 p3 c0 {9,S} +3 F u0 p3 c0 {9,S} +4 *4 F u0 p3 c0 {10,S} +5 F u0 p3 c0 {10,S} +6 F u0 p3 c0 {10,S} +7 *2 O u0 p2 c0 {10,S} {11,S} +8 O u0 p2 c0 {11,D} +9 C u0 p0 c0 {1,S} {2,S} {3,S} {11,S} +10 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +11 *3 C u0 p0 c0 {7,S} {8,D} {9,S} + +C2F4O +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 *4 F u0 p3 c0 {7,S} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 *3 C u0 p0 c0 {4,S} {5,D} {6,S} + +C4F8O +1 *4 F u0 p3 c0 {10,S} +2 F u0 p3 c0 {10,S} +3 F u0 p3 c0 {11,S} +4 F u0 p3 c0 {11,S} +5 F u0 p3 c0 {11,S} +6 F u0 p3 c0 {12,S} +7 F u0 p3 c0 {13,S} +8 F u0 p3 c0 {13,S} +9 *2 O u0 p2 c0 {10,S} {12,S} +10 *1 C u0 p0 c0 {1,S} {2,S} {9,S} {11,S} +11 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +12 *3 C u0 p0 c0 {6,S} {9,S} {13,D} +13 C u0 p0 c0 {7,S} {8,S} {12,D} + +C2F4O-2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 *2 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 *1 C u0 p0 c0 {4,S} {5,D} {6,S} + +C4F8O-2 +1 *4 F u0 p3 c0 {10,S} +2 F u0 p3 c0 {10,S} +3 F u0 p3 c0 {11,S} +4 F u0 p3 c0 {11,S} +5 F u0 p3 c0 {11,S} +6 F u0 p3 c0 {12,S} +7 F u0 p3 c0 {12,S} +8 F u0 p3 c0 {12,S} +9 *2 O u0 p2 c0 {10,S} {13,S} +10 *1 C u0 p0 c0 {1,S} {2,S} {9,S} {11,S} +11 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +12 C u0 p0 c0 {6,S} {7,S} {8,S} {13,S} +13 *3 C u0 p1 c0 {9,S} {12,S} + +C4F8O2 +1 *4 F u0 p3 c0 {11,S} +2 F u0 p3 c0 {11,S} +3 F u0 p3 c0 {12,S} +4 F u0 p3 c0 {12,S} +5 F u0 p3 c0 {12,S} +6 F u0 p3 c0 {13,S} +7 F u0 p3 c0 {13,S} +8 F u0 p3 c0 {13,S} +9 *2 O u0 p2 c0 {11,S} {14,S} +10 O u0 p2 c0 {14,D} +11 *1 C u0 p0 c0 {1,S} {2,S} {9,S} {12,S} +12 C u0 p0 c0 {3,S} {4,S} {5,S} {11,S} +13 C u0 p0 c0 {6,S} {7,S} {8,S} {14,S} +14 *3 C u0 p0 c0 {9,S} {10,D} {13,S} + +C5F10O +1 F u0 p3 c0 {12,S} +2 F u0 p3 c0 {12,S} +3 *4 F u0 p3 c0 {13,S} +4 F u0 p3 c0 {13,S} +5 F u0 p3 c0 {14,S} +6 F u0 p3 c0 {14,S} +7 F u0 p3 c0 {14,S} +8 F u0 p3 c0 {15,S} +9 F u0 p3 c0 {16,S} +10 F u0 p3 c0 {16,S} +11 *2 O u0 p2 c0 {13,S} {15,S} +12 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +13 *1 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +14 C u0 p0 c0 {5,S} {6,S} {7,S} {12,S} +15 *3 C u0 p0 c0 {8,S} {11,S} {16,D} +16 C u0 p0 c0 {9,S} {10,S} {15,D} + +C3F6O-3 +1 F u0 p3 c0 {8,S} +2 F u0 p3 c0 {8,S} +3 F u0 p3 c0 {9,S} +4 F u0 p3 c0 {9,S} +5 F u0 p3 c0 {9,S} +6 F u0 p3 c0 {10,S} +7 *2 O u0 p2 c0 {10,D} +8 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +9 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +10 *1 C u0 p0 c0 {6,S} {7,D} {8,S} + +C5F10O-2 +1 F u0 p3 c0 {12,S} +2 F u0 p3 c0 {12,S} +3 *4 F u0 p3 c0 {13,S} +4 F u0 p3 c0 {13,S} +5 F u0 p3 c0 {14,S} +6 F u0 p3 c0 {14,S} +7 F u0 p3 c0 {14,S} +8 F u0 p3 c0 {15,S} +9 F u0 p3 c0 {15,S} +10 F u0 p3 c0 {15,S} +11 *2 O u0 p2 c0 {13,S} {16,S} +12 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +13 *1 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +14 C u0 p0 c0 {5,S} {6,S} {7,S} {12,S} +15 C u0 p0 c0 {8,S} {9,S} {10,S} {16,S} +16 *3 C u0 p1 c0 {11,S} {15,S} + +C5HF11O +1 F u0 p3 c0 {13,S} +2 F u0 p3 c0 {13,S} +3 F u0 p3 c0 {15,S} +4 *4 F u0 p3 c0 {14,S} +5 F u0 p3 c0 {14,S} +6 F u0 p3 c0 {17,S} +7 F u0 p3 c0 {17,S} +8 F u0 p3 c0 {17,S} +9 F u0 p3 c0 {16,S} +10 F u0 p3 c0 {16,S} +11 F u0 p3 c0 {16,S} +12 *2 O u0 p2 c0 {14,S} {15,S} +13 C u0 p0 c0 {1,S} {2,S} {14,S} {16,S} +14 *1 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +15 *3 C u0 p0 c0 {3,S} {12,S} {17,S} {18,S} +16 C u0 p0 c0 {9,S} {10,S} {11,S} {13,S} +17 C u0 p0 c0 {6,S} {7,S} {8,S} {15,S} +18 H u0 p0 c0 {15,S} + +C5F10O2 +1 F u0 p3 c0 {13,S} +2 F u0 p3 c0 {13,S} +3 *4 F u0 p3 c0 {14,S} +4 F u0 p3 c0 {14,S} +5 F u0 p3 c0 {15,S} +6 F u0 p3 c0 {15,S} +7 F u0 p3 c0 {15,S} +8 F u0 p3 c0 {16,S} +9 F u0 p3 c0 {16,S} +10 F u0 p3 c0 {16,S} +11 *2 O u0 p2 c0 {14,S} {17,S} +12 O u0 p2 c0 {17,D} +13 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +14 *1 C u0 p0 c0 {3,S} {4,S} {11,S} {13,S} +15 C u0 p0 c0 {5,S} {6,S} {7,S} {13,S} +16 C u0 p0 c0 {8,S} {9,S} {10,S} {17,S} +17 *3 C u0 p0 c0 {11,S} {12,D} {16,S} + +C3H6O +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CH2O +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C2H4 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *3 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {2,S} + +C4H8O +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *3 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 *4 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C2H4O +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C4H8O-2 +1 *2 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 *3 C u0 p1 c0 {1,S} {4,S} +6 *4 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C2H4-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p1 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} + +C5H10O +1 *2 O u0 p2 c0 {3,S} {6,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 *3 C u0 p1 c0 {1,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *4 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +C3H6O-2 +1 *2 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C3H8O +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *4 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C2H6 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {1,S} + +C4H10O +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 *4 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C3H6O2 +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +5 *3 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C2H4O-2 +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {3,S} + +C4H8O2 +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,D} +3 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +6 *3 C u0 p0 c0 {1,S} {2,D} {5,S} +7 *4 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C2F5OCFHCF3 +1 F u0 p3 c0 {11,S} +2 *4 F u0 p3 c0 {12,S} +3 F u0 p3 c0 {12,S} +4 F u0 p3 c0 {13,S} +5 F u0 p3 c0 {13,S} +6 F u0 p3 c0 {13,S} +7 F u0 p3 c0 {14,S} +8 F u0 p3 c0 {14,S} +9 F u0 p3 c0 {14,S} +10 *2 O u0 p2 c0 {11,S} {12,S} +11 *3 C u0 p0 c0 {1,S} {10,S} {13,S} {15,S} +12 *1 C u0 p0 c0 {2,S} {3,S} {10,S} {14,S} +13 C u0 p0 c0 {4,S} {5,S} {6,S} {11,S} +14 C u0 p0 c0 {7,S} {8,S} {9,S} {12,S} +15 H u0 p0 c0 {11,S} + +CF3CFO +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 *2 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 *1 C u0 p0 c0 {4,S} {5,D} {6,S} + +C2F5H +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 *4 F u0 p3 c0 {7,S} +5 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} +8 H u0 p0 c0 {7,S} + +C3HF4O3 +multiplicity 2 +1 *4 F u0 p3 c0 {8,S} +2 F u0 p3 c0 {8,S} +3 F u0 p3 c0 {8,S} +4 F u0 p3 c0 {9,S} +5 *2 O u0 p2 c0 {8,S} {9,S} +6 O u0 p2 c0 {10,S} {11,S} +7 O u0 p2 c0 {10,D} +8 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +9 *3 C u1 p0 c0 {4,S} {5,S} {10,S} +10 C u0 p0 c0 {6,S} {7,D} {9,S} +11 H u0 p0 c0 {6,S} + +C2HF2O2 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 *4 F u0 p3 c0 {6,S} +3 O u0 p2 c0 {5,S} {7,S} +4 O u0 p2 c0 {5,D} +5 C u0 p0 c0 {3,S} {4,D} {6,S} +6 *3 C u1 p0 c0 {1,S} {2,S} {5,S} +7 H u0 p0 c0 {3,S} + +C4HF6O3 +multiplicity 2 +1 *4 F u0 p3 c0 {10,S} +2 F u0 p3 c0 {10,S} +3 F u0 p3 c0 {11,S} +4 F u0 p3 c0 {11,S} +5 F u0 p3 c0 {11,S} +6 F u0 p3 c0 {12,S} +7 *2 O u0 p2 c0 {10,S} {12,S} +8 O u0 p2 c0 {13,S} {14,S} +9 O u0 p2 c0 {13,D} +10 *1 C u0 p0 c0 {1,S} {2,S} {7,S} {11,S} +11 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +12 *3 C u1 p0 c0 {6,S} {7,S} {13,S} +13 C u0 p0 c0 {8,S} {9,D} {12,S} +14 H u0 p0 c0 {8,S} + +C5HF8O3 +multiplicity 2 +1 F u0 p3 c0 {12,S} +2 F u0 p3 c0 {12,S} +3 *4 F u0 p3 c0 {13,S} +4 F u0 p3 c0 {13,S} +5 F u0 p3 c0 {14,S} +6 F u0 p3 c0 {14,S} +7 F u0 p3 c0 {14,S} +8 F u0 p3 c0 {15,S} +9 *2 O u0 p2 c0 {13,S} {15,S} +10 O u0 p2 c0 {16,S} {17,S} +11 O u0 p2 c0 {16,D} +12 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +13 *1 C u0 p0 c0 {3,S} {4,S} {9,S} {12,S} +14 C u0 p0 c0 {5,S} {6,S} {7,S} {12,S} +15 *3 C u1 p0 c0 {8,S} {9,S} {16,S} +16 C u0 p0 c0 {10,S} {11,D} {15,S} +17 H u0 p0 c0 {10,S} + +C4F9O2 +multiplicity 2 +1 F u0 p3 c0 {12,S} +2 F u0 p3 c0 {12,S} +3 F u0 p3 c0 {12,S} +4 F u0 p3 c0 {13,S} +5 F u0 p3 c0 {13,S} +6 F u0 p3 c0 {13,S} +7 *4 F u0 p3 c0 {14,S} +8 F u0 p3 c0 {14,S} +9 F u0 p3 c0 {14,S} +10 *2 O u0 p2 c0 {14,S} {15,S} +11 O u0 p2 c0 {13,S} {15,S} +12 C u0 p0 c0 {1,S} {2,S} {3,S} {15,S} +13 C u0 p0 c0 {4,S} {5,S} {6,S} {11,S} +14 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +15 *3 C u1 p0 c0 {10,S} {11,S} {12,S} + +C3F7O +multiplicity 2 +1 F u0 p3 c0 {9,S} +2 F u0 p3 c0 {9,S} +3 F u0 p3 c0 {9,S} +4 F u0 p3 c0 {10,S} +5 F u0 p3 c0 {10,S} +6 F u0 p3 c0 {10,S} +7 *4 F u0 p3 c0 {11,S} +8 O u0 p2 c0 {10,S} {11,S} +9 C u0 p0 c0 {1,S} {2,S} {3,S} {11,S} +10 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} +11 *3 C u1 p0 c0 {7,S} {8,S} {9,S} + +C5F11O2 +multiplicity 2 +1 F u0 p3 c0 {14,S} +2 F u0 p3 c0 {14,S} +3 F u0 p3 c0 {15,S} +4 F u0 p3 c0 {15,S} +5 F u0 p3 c0 {15,S} +6 F u0 p3 c0 {16,S} +7 F u0 p3 c0 {16,S} +8 F u0 p3 c0 {16,S} +9 *4 F u0 p3 c0 {17,S} +10 F u0 p3 c0 {17,S} +11 F u0 p3 c0 {17,S} +12 O u0 p2 c0 {14,S} {18,S} +13 *2 O u0 p2 c0 {17,S} {18,S} +14 C u0 p0 c0 {1,S} {2,S} {12,S} {15,S} +15 C u0 p0 c0 {3,S} {4,S} {5,S} {14,S} +16 C u0 p0 c0 {6,S} {7,S} {8,S} {18,S} +17 *1 C u0 p0 c0 {9,S} {10,S} {11,S} {13,S} +18 *3 C u1 p0 c0 {12,S} {13,S} {16,S} + +C4F9O +multiplicity 2 +1 F u0 p3 c0 {11,S} +2 F u0 p3 c0 {11,S} +3 F u0 p3 c0 {12,S} +4 F u0 p3 c0 {12,S} +5 F u0 p3 c0 {12,S} +6 F u0 p3 c0 {13,S} +7 F u0 p3 c0 {13,S} +8 F u0 p3 c0 {13,S} +9 *4 F u0 p3 c0 {14,S} +10 O u0 p2 c0 {11,S} {14,S} +11 C u0 p0 c0 {1,S} {2,S} {10,S} {12,S} +12 C u0 p0 c0 {3,S} {4,S} {5,S} {11,S} +13 C u0 p0 c0 {6,S} {7,S} {8,S} {14,S} +14 *3 C u1 p0 c0 {9,S} {10,S} {13,S} + +CH3OCHC(O)OH +multiplicity 2 +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {6,S} {11,S} +3 O u0 p2 c0 {6,D} +4 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 *3 C u1 p0 c0 {1,S} {6,S} {10,S} +6 C u0 p0 c0 {2,S} {3,D} {5,S} +7 *4 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +CH2C(O)OH +multiplicity 2 +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 C u1 p0 c0 {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 *4 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} + +C4F9O-2 +multiplicity 2 +1 *4 F u0 p3 c0 {11,S} +2 F u0 p3 c0 {11,S} +3 F u0 p3 c0 {12,S} +4 F u0 p3 c0 {12,S} +5 F u0 p3 c0 {12,S} +6 F u0 p3 c0 {13,S} +7 F u0 p3 c0 {13,S} +8 F u0 p3 c0 {13,S} +9 F u0 p3 c0 {14,S} +10 *2 O u0 p2 c0 {11,S} {14,S} +11 *1 C u0 p0 c0 {1,S} {2,S} {10,S} {12,S} +12 C u0 p0 c0 {3,S} {4,S} {5,S} {11,S} +13 C u0 p0 c0 {6,S} {7,S} {8,S} {14,S} +14 *3 C u1 p0 c0 {9,S} {10,S} {13,S} + +C2F5 +multiplicity 2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {7,S} +5 *4 F u0 p3 c0 {7,S} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 *3 C u1 p0 c0 {4,S} {5,S} {6,S} + +CF3OCF2 +multiplicity 2 +1 *4 F u0 p3 c0 {7,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {8,S} +5 F u0 p3 c0 {8,S} +6 *2 O u0 p2 c0 {7,S} {8,S} +7 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +8 *3 C u1 p0 c0 {4,S} {5,S} {6,S} + +CF3 +multiplicity 2 +1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 *4 F u0 p3 c0 {4,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} + +C2H5OCHCH3 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 *3 C u1 p0 c0 {1,S} {4,S} {14,S} +6 *4 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} + diff --git a/input/kinetics/families/CO_CF_bond_dissociation/training/reactions.py b/input/kinetics/families/CO_CF_bond_dissociation/training/reactions.py new file mode 100644 index 0000000000..05ac0bffcb --- /dev/null +++ b/input/kinetics/families/CO_CF_bond_dissociation/training/reactions.py @@ -0,0 +1,380 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "CO_CF_bond_dissociation/training" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 0, + label = "C3F6O <=> CF2O + C2F4", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.7e+09,'s^-1'), n=1.16, Ea=(83135.3,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/CO_CF_bond_dissociation/ +Original entry: CF3OCFCF2 <=> CF2O+CF2CF2 +""", +) + +entry( + index = 1, + label = "C3F6O-2 <=> CF2O + C2F4-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2.43e+08,'s^-1'), n=1.22, Ea=(48702.3,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/CO_CF_bond_dissociation/ +Original entry: CF3OCCF3 <=> CF3CF+CF2O +""", +) + +entry( + index = 2, + label = "C3HF7O <=> CF2O + C2HF5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3.59e+11,'s^-1'), n=0.77, Ea=(82880,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/CO_CF_bond_dissociation/ +Original entry: CF3OCFHCF3 <=> CF2O+C2F5H +""", +) + +entry( + index = 3, + label = "C3F6O2 <=> CF2O + C2F4O", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.87e+11,'s^-1'), n=0.42, Ea=(49974.7,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/CO_CF_bond_dissociation/ +Original entry: CF3OC(O)CF3 <=> CF2O+CF3CFO +""", +) + +entry( + index = 4, + label = "C4F8O <=> C2F4O-2 + C2F4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5.3e+08,'s^-1'), n=1.02, Ea=(81186.6,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/CO_CF_bond_dissociation/ +Original entry: C2F5OCFCF2 <=> CF3CFO+CF2CF2 +""", +) + +entry( + index = 5, + label = "C4F8O-2 <=> C2F4O-2 + C2F4-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.53e+09,'s^-1'), n=0.9, Ea=(52188.2,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/CO_CF_bond_dissociation/ +Original entry: C2F5OCCF3 <=> CF3CFO+CF3CF +""", +) + +entry( + index = 6, + label = "C4F8O2 <=> C2F4O-2 + C2F4O", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.16e+12,'s^-1'), n=-0.04, Ea=(50928.4,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/CO_CF_bond_dissociation/ +Original entry: C2F5OC(O)CF3 <=> CF3CFO+CF3CFO +""", +) + +entry( + index = 7, + label = "C5F10O <=> C3F6O-3 + C2F4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9.54e+08,'s^-1'), n=1.06, Ea=(80760.3,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/CO_CF_bond_dissociation/ +Original entry: C3F7OCFCF2 <=> C2F5CFO+CF2CF2 +""", +) + +entry( + index = 8, + label = "C5F10O-2 <=> C3F6O-3 + C2F4-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.26e+08,'s^-1'), n=1.07, Ea=(51125.8,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/CO_CF_bond_dissociation/ +Original entry: C3F7OCCF3 <=> C2F5CFO+CF3CF +""", +) + +entry( + index = 9, + label = "C5HF11O <=> C3F6O-3 + C2HF5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.18e+10,'s^-1'), n=0.8, Ea=(79374.9,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/CO_CF_bond_dissociation/ +Original entry: C3F7OCFHCF3 <=> C2F5CFO+C2F5H +""", +) + +entry( + index = 10, + label = "C5F10O2 <=> C3F6O-3 + C2F4O", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.47e+11,'s^-1'), n=0.12, Ea=(50136.7,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/CO_CF_bond_dissociation/ +Original entry: C3F7OC(O)CF3 <=> C2F5CFO+CF3CFO +""", +) + +entry( + index = 11, + label = "C3H6O <=> CH2O + C2H4", + degeneracy = 3.0, + kinetics = Arrhenius(A=(841000,'s^-1'), n=2.05, Ea=(97010.1,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/CO_CF_bond_dissociation/ +Original entry: CH3OCHCH2 <=> CH2O+CH2CH2 +""", +) + +entry( + index = 12, + label = "C4H8O <=> C2H4O + C2H4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(7.79e+06,'s^-1'), n=1.63, Ea=(93876.2,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/CO_CF_bond_dissociation/ +Original entry: C2H5OCHCH2 <=> CH3CHO+CH2CH2 +""", +) + +entry( + index = 13, + label = "C4H8O-2 <=> C2H4O + C2H4-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.11e+06,'s^-1'), n=1.75, Ea=(44653.7,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/CO_CF_bond_dissociation/ +Original entry: C2H5OCCH3 <=> CH3CHO+CH3CH +""", +) + +entry( + index = 14, + label = "C5H10O <=> C3H6O-2 + C2H4-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.12e+06,'s^-1'), n=1.87, Ea=(44732.4,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/CO_CF_bond_dissociation/ +Original entry: C3H7OCCH3 <=> C2H5CHO+CH3CH +""", +) + +entry( + index = 15, + label = "C3H8O <=> CH2O + C2H6", + degeneracy = 3.0, + kinetics = Arrhenius(A=(8.23e+07,'s^-1'), n=1.63, Ea=(91694.6,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/CO_CF_bond_dissociation/ +Original entry: CH3OC2H5 <=> CH2O+C2H6 +""", +) + +entry( + index = 16, + label = "C4H10O <=> C2H4O + C2H6", + degeneracy = 4.0, + kinetics = Arrhenius(A=(6.64e+07,'s^-1'), n=1.5, Ea=(91491.1,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/CO_CF_bond_dissociation/ +Original entry: C2H5OC2H5 <=> CH3CHO+C2H6 +""", +) + +entry( + index = 17, + label = "C3H6O2 <=> CH2O + C2H4O-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2.32e+06,'s^-1'), n=1.94, Ea=(76374.9,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/CO_CF_bond_dissociation/ +Original entry: CH3OC(O)CH3 <=> CH3CHO+CH2O +""", +) + +entry( + index = 18, + label = "C4H8O2 <=> C2H4O + C2H4O-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.73e+06,'s^-1'), n=1.71, Ea=(71885.4,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/CO_CF_bond_dissociation/ +Original entry: C2H5OC(O)CH3 <=> CH3CHO+CH3CHO +""", +) + +entry( + index = 19, + label = "C2F5OCFHCF3 <=> CF3CFO+C2F5H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.98e+09,'s^-1'), n=0.79, Ea=(79774,'cal/mol'), T0=(1,'K')), +) + +entry( + index = 20, + label = "C3HF4O3 <=> CF2O + C2HF2O2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.02e+07,'s^-1'), n=1.62, Ea=(30984.3,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/R_Addition_MultipleBond/ (actually matched to CO_CF_Bond_Diss.) +Original entry: CF3OCFC(O)OH <=> CF2O+CF2C(O)OH +""", +) + +entry( + index = 21, + label = "C4HF6O3 <=> C2F4O-2 + C2HF2O2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.85e+07,'s^-1'), n=1.44, Ea=(23859.7,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/R_Addition_MultipleBond/ (actually matched to CO_CF_Bond_Diss.) +Original entry: C2F5OCFC(O)OH <=> CF3CFO+CF2C(O)OH +""", +) + +entry( + index = 22, + label = "C5HF8O3 <=> C3F6O-3 + C2HF2O2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9e+06,'s^-1'), n=1.39, Ea=(21512.2,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/R_Addition_MultipleBond/ (actually matched to CO_CF_Bond_Diss.) +Original entry: C3F7OCFC(O)OH <=> C2F5CFO+CF2C(O)OH +""", +) + +entry( + index = 23, + label = "C4F9O2 <=> CF2O + C3F7O", + degeneracy = 6.0, + kinetics = Arrhenius(A=(2480,'s^-1'), n=2.51, Ea=(65844.2,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/R_Addition_MultipleBond/ (actually matched to CO_CF_Bond_Diss.) +Original entry: CF3OC(CF3)OCF3 <=> CF3OCFCF3+CF2O +""", +) + +entry( + index = 24, + label = "C5F11O2 <=> CF2O + C4F9O", + degeneracy = 3.0, + kinetics = Arrhenius(A=(15200,'s^-1'), n=2.17, Ea=(66752.6,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/R_Addition_MultipleBond/ (actually matched to CO_CF_Bond_Diss.) +Original entry: C2F5OC(CF3)OCF3 <=> C2F5OCFCF3+CF2O +""", +) + +entry( + index = 25, + label = "CH3OCHC(O)OH <=> CH2C(O)OH+CH2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.75e+07,'s^-1'), n=1.52, Ea=(27913,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/R_Addition_MultipleBond/ (actually matched to CO_CF_Bond_Diss.) +Original entry: CH3OCHC(O)OH <=> CH2C(O)OH+CH2O +""", +) + +entry( + index = 26, + label = "C4F9O-2 <=> C2F4O-2 + C2F5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.59e+10,'s^-1'), n=0.65, Ea=(22327.4,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/R_Addition_MultipleBond/ (MULTIPLE MATCHING with CO_CF_Bond_Diss & R_Addition_multiple_bond. Only added training reaction in here.) +Original entry: C2F5OCFCF3 <=> CF3CFO+C2F5 +""", +) + +entry( + index = 27, + label = "CF3OCF2 <=> CF3+CF2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.95e+09,'s^-1'), n=1.2, Ea=(27353.5,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/R_Addition_MultipleBond/ (MULTIPLE MATCHING with CO_CF_Bond_Diss & R_Addition_multiple_bond. Only added training reaction in here.) +Original entry: CF3OCF2 <=> CF3+CF2O +""", +) + +entry( + index = 28, + label = "C2H5OCHCH3 <=> C2H4O+C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.78e+10,'s^-1'), n=0.74, Ea=(22459.6,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/R_Addition_MultipleBond/ (MULTIPLE MATCHING with CO_CF_Bond_Diss & R_Addition_multiple_bond. Only added training reaction in here.) +Original entry: C2H5OCHCH3 <=> CH3CHO+C2H5 +""", +) + diff --git a/input/kinetics/families/Enol_Ether_Formation/groups.py b/input/kinetics/families/Enol_Ether_Formation/groups.py new file mode 100644 index 0000000000..90716ebc79 --- /dev/null +++ b/input/kinetics/families/Enol_Ether_Formation/groups.py @@ -0,0 +1,157 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Enol_Ether_Formation/groups" +shortDesc = "" +longDesc = """ +*4F + | +C - *1O - *2C - *3C - *4F <=> *1O - *2C = *3C + +or with resonance + + *4F + | +*1O+ = *2C- - *3C - *4F <=> *1O - *2C = *3C +""" + +template(reactants=["Root"], products=["perfluorinated_alkene"], ownReverse=False) + +reverse = "Enol_Ether_Transformation" +reversible = True + +reactantNum = 1 + +productNum = 1 + +autoGenerated = True + +recipe(actions=[ + ['BREAK_BOND', '*3', 1, '*4'], + ['FORM_BOND', '*2', 1, '*4'], + ['CHANGE_BOND', '*3', 1, '*2'], + ['LOSE_PAIR', '*2', 1], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *2 C u0 p1 {2,S} {3,S} +2 *1 O u0 p2 {1,S} {5,S} +3 *3 C u0 p0 {1,S} {4,S} +4 *4 [F1s,H] u0 {3,S} +5 C u0 p0 c0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_Ext-3C-R", + group = +""" +1 *2 C u0 p1 {2,S} {3,S} +2 *1 O u0 p2 {1,S} {5,S} +3 *3 C u0 p0 {1,S} {4,S} {6,[S,B,D,T,Q]} +4 *4 F1s u0 {3,S} +5 C u0 p0 c0 {2,S} +6 F ux {3,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_Ext-3C-R_Ext-5C-R_7R!H->C", + group = +""" +1 *2 C u0 p1 {2,S} {3,S} +2 *1 O u0 p2 {1,S} {5,S} +3 *3 C u0 p0 {1,S} {4,S} {6,[S,B,D,T,Q]} +4 *4 F1s u0 {3,S} +5 C u0 p0 c0 {2,S} {7,S} +6 F ux {3,[S,B,D,T,Q]} +7 C u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_Ext-3C-R_Ext-5C-R_7R!H->C_Ext-7C-R_8R!H->C", + group = +""" +1 *2 C u0 p1 r0 {2,S} {3,S} +2 *1 O u0 p2 r0 {1,S} {5,S} +3 *3 C u0 p0 r0 {1,S} {4,S} {6,[S,B,D,T,Q]} +4 *4 F1s u0 r0 {3,S} +5 C u0 p0 c0 r0 {2,S} {7,S} +6 F ux {3,[S,B,D,T,Q]} +7 C u0 r0 {5,S} {8,S} +8 C u0 r0 {7,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_Ext-3C-R_Ext-5C-R_7R!H->C_Ext-7C-R_N-8R!H->C", + group = +""" +1 *2 C u0 p1 r0 {2,S} {3,S} +2 *1 O u0 p2 r0 {1,S} {5,S} +3 *3 C u0 p0 r0 {1,S} {4,S} {6,[S,B,D,T,Q]} +4 *4 F1s u0 r0 {3,S} +5 C u0 p0 c0 r0 {2,S} {7,S} +6 F ux {3,[S,B,D,T,Q]} +7 C u0 r0 {5,S} {8,S} +8 F u0 r0 {7,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Root_Ext-3C-R_Ext-5C-R_N-7R!H->C", + group = +""" +1 *2 C u0 p1 r0 {2,S} {3,S} +2 *1 O u0 p2 r0 {1,S} {5,S} +3 *3 C u0 p0 r0 {1,S} {4,S} {6,[S,B,D,T,Q]} +4 *4 F1s u0 r0 {3,S} +5 C u0 p0 c0 r0 {2,S} {7,S} +6 F ux {3,[S,B,D,T,Q]} +7 F u0 r0 {5,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "Root_Ext-5C-R", + group = +""" +1 *2 C u0 p1 {2,S} {3,S} +2 *1 O u0 p2 {1,S} {5,S} +3 *3 C u0 p0 {1,S} {4,S} +4 *4 H u0 {3,S} +5 C u0 p0 c0 {2,S} {6,[S,B,D,T,Q]} +6 R!H ux {5,[S,B,D,T,Q]} +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: Root_Ext-3C-R + L3: Root_Ext-3C-R_Ext-5C-R_7R!H->C + L4: Root_Ext-3C-R_Ext-5C-R_7R!H->C_Ext-7C-R_8R!H->C + L4: Root_Ext-3C-R_Ext-5C-R_7R!H->C_Ext-7C-R_N-8R!H->C + L3: Root_Ext-3C-R_Ext-5C-R_N-7R!H->C + L2: Root_Ext-5C-R +""" +) + diff --git a/input/kinetics/families/Enol_Ether_Formation/rules.py b/input/kinetics/families/Enol_Ether_Formation/rules.py new file mode 100644 index 0000000000..6f17ce1a5f --- /dev/null +++ b/input/kinetics/families/Enol_Ether_Formation/rules.py @@ -0,0 +1,113 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Enol_Ether_Formation/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(8.50047e-50,'s^-1'), n=17.6301, w0=(583400,'J/mol'), E0=(58340,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.4918447310060843, var=42.594685482172515, Tref=1000.0, N=5, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 5 training reactions at node Root + Total Standard Deviation in ln(k): 16.832177710471015"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root +Total Standard Deviation in ln(k): 16.832177710471015""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root +Total Standard Deviation in ln(k): 16.832177710471015 +""", +) + +entry( + index = 2, + label = "Root_Ext-3C-R", + kinetics = ArrheniusBM(A=(2.5576e-61,'s^-1'), n=20.8747, w0=(613000,'J/mol'), E0=(61300,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.873459420500567, var=0.13238907781096618, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-3C-R + Total Standard Deviation in ln(k): 5.436613544641572"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_Ext-3C-R +Total Standard Deviation in ln(k): 5.436613544641572""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_Ext-3C-R +Total Standard Deviation in ln(k): 5.436613544641572 +""", +) + +entry( + index = 3, + label = "Root_Ext-5C-R", + kinetics = Arrhenius(A=(80.6667,'s^-1'), n=3.11, Ea=(83.6298,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-5C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-5C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-5C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 4, + label = "Root_Ext-3C-R_Ext-5C-R_7R!H->C", + kinetics = ArrheniusBM(A=(2.70131e-61,'s^-1'), n=20.8842, w0=(613000,'J/mol'), E0=(61300,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0767496906298639, var=0.14845252409017684, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-3C-R_Ext-5C-R_7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-3C-R_Ext-5C-R_7R!H->C + Total Standard Deviation in ln(k): 0.9652535671291045"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-3C-R_Ext-5C-R_7R!H->C +Total Standard Deviation in ln(k): 0.9652535671291045""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_Ext-3C-R_Ext-5C-R_7R!H->C +Total Standard Deviation in ln(k): 0.9652535671291045 +""", +) + +entry( + index = 5, + label = "Root_Ext-3C-R_Ext-5C-R_N-7R!H->C", + kinetics = Arrhenius(A=(1.30333e+09,'s^-1'), n=0.87, Ea=(171.828,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3C-R_Ext-5C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3C-R_Ext-5C-R_N-7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3C-R_Ext-5C-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-3C-R_Ext-5C-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 6, + label = "Root_Ext-3C-R_Ext-5C-R_7R!H->C_Ext-7C-R_8R!H->C", + kinetics = Arrhenius(A=(1.05333e+07,'s^-1'), n=1.56, Ea=(167.516,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3C-R_Ext-5C-R_7R!H->C_Ext-7C-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3C-R_Ext-5C-R_7R!H->C_Ext-7C-R_8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3C-R_Ext-5C-R_7R!H->C_Ext-7C-R_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-3C-R_Ext-5C-R_7R!H->C_Ext-7C-R_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 7, + label = "Root_Ext-3C-R_Ext-5C-R_7R!H->C_Ext-7C-R_N-8R!H->C", + kinetics = Arrhenius(A=(1.27667e+09,'s^-1'), n=0.88, Ea=(170.612,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3C-R_Ext-5C-R_7R!H->C_Ext-7C-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3C-R_Ext-5C-R_7R!H->C_Ext-7C-R_N-8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3C-R_Ext-5C-R_7R!H->C_Ext-7C-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-3C-R_Ext-5C-R_7R!H->C_Ext-7C-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/Enol_Ether_Formation/training/dictionary.txt b/input/kinetics/families/Enol_Ether_Formation/training/dictionary.txt new file mode 100644 index 0000000000..b8f5cffcc3 --- /dev/null +++ b/input/kinetics/families/Enol_Ether_Formation/training/dictionary.txt @@ -0,0 +1,144 @@ +C3F6O +1 *4 F u0 p3 c0 {8,S} +2 F u0 p3 c0 {8,S} +3 F u0 p3 c0 {8,S} +4 F u0 p3 c0 {9,S} +5 F u0 p3 c0 {9,S} +6 F u0 p3 c0 {9,S} +7 *1 O u0 p2 c0 {9,S} {10,S} +8 *3 C u0 p0 c0 {1,S} {2,S} {3,S} {10,S} +9 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +10 *2 C u0 p1 c0 {7,S} {8,S} + +C3F6O-2 +1 F u0 p3 c0 {8,S} +2 F u0 p3 c0 {8,S} +3 F u0 p3 c0 {8,S} +4 *4 F u0 p3 c0 {9,S} +5 F u0 p3 c0 {10,S} +6 F u0 p3 c0 {10,S} +7 *1 O u0 p2 c0 {8,S} {9,S} +8 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +9 *2 C u0 p0 c0 {4,S} {7,S} {10,D} +10 *3 C u0 p0 c0 {5,S} {6,S} {9,D} + +C4F8O +1 F u0 p3 c0 {10,S} +2 F u0 p3 c0 {10,S} +3 F u0 p3 c0 {11,S} +4 F u0 p3 c0 {11,S} +5 F u0 p3 c0 {11,S} +6 *4 F u0 p3 c0 {12,S} +7 F u0 p3 c0 {12,S} +8 F u0 p3 c0 {12,S} +9 *1 O u0 p2 c0 {10,S} {13,S} +10 C u0 p0 c0 {1,S} {2,S} {9,S} {11,S} +11 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +12 *3 C u0 p0 c0 {6,S} {7,S} {8,S} {13,S} +13 *2 C u0 p1 c0 {9,S} {12,S} + +C4F8O-2 +1 F u0 p3 c0 {10,S} +2 F u0 p3 c0 {10,S} +3 F u0 p3 c0 {11,S} +4 F u0 p3 c0 {11,S} +5 F u0 p3 c0 {11,S} +6 *4 F u0 p3 c0 {12,S} +7 F u0 p3 c0 {13,S} +8 F u0 p3 c0 {13,S} +9 *1 O u0 p2 c0 {10,S} {12,S} +10 C u0 p0 c0 {1,S} {2,S} {9,S} {11,S} +11 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +12 *2 C u0 p0 c0 {6,S} {9,S} {13,D} +13 *3 C u0 p0 c0 {7,S} {8,S} {12,D} + +C5F10O +1 F u0 p3 c0 {12,S} +2 F u0 p3 c0 {12,S} +3 F u0 p3 c0 {13,S} +4 F u0 p3 c0 {13,S} +5 F u0 p3 c0 {14,S} +6 F u0 p3 c0 {14,S} +7 F u0 p3 c0 {14,S} +8 *4 F u0 p3 c0 {15,S} +9 F u0 p3 c0 {15,S} +10 F u0 p3 c0 {15,S} +11 *1 O u0 p2 c0 {13,S} {16,S} +12 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +13 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +14 C u0 p0 c0 {5,S} {6,S} {7,S} {12,S} +15 *3 C u0 p0 c0 {8,S} {9,S} {10,S} {16,S} +16 *2 C u0 p1 c0 {11,S} {15,S} + +C5F10O-2 +1 F u0 p3 c0 {12,S} +2 F u0 p3 c0 {12,S} +3 F u0 p3 c0 {13,S} +4 F u0 p3 c0 {13,S} +5 F u0 p3 c0 {14,S} +6 F u0 p3 c0 {14,S} +7 F u0 p3 c0 {14,S} +8 *4 F u0 p3 c0 {15,S} +9 F u0 p3 c0 {16,S} +10 F u0 p3 c0 {16,S} +11 *1 O u0 p2 c0 {13,S} {15,S} +12 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +13 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +14 C u0 p0 c0 {5,S} {6,S} {7,S} {12,S} +15 *2 C u0 p0 c0 {8,S} {11,S} {16,D} +16 *3 C u0 p0 c0 {9,S} {10,S} {15,D} + +C3H6O +1 *1 O u0 p2 c0 {3,S} {4,S} +2 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *2 C u0 p1 c0 {1,S} {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C3H6O-2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {8,S} +4 *3 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H8O +1 *1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 *2 C u0 p1 c0 {1,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *4 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C4H8O-2 +1 *1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {11,S} +5 *3 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *4 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/Enol_Ether_Formation/training/reactions.py b/input/kinetics/families/Enol_Ether_Formation/training/reactions.py new file mode 100644 index 0000000000..e2353384aa --- /dev/null +++ b/input/kinetics/families/Enol_Ether_Formation/training/reactions.py @@ -0,0 +1,74 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Enol_Ether_Formation/training" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 0, + label = "C3F6O <=> C3F6O-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3.91e+09,'s^-1'), n=0.87, Ea=(41067.8,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/Enol_Ether_Formation/ +Original entry: CF3OCCF3 <=> CF3OCFCF2 +""", +) + +entry( + index = 1, + label = "C4F8O <=> C4F8O-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3.83e+09,'s^-1'), n=0.88, Ea=(40777.3,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/Enol_Ether_Formation/ +Original entry: C2F5OCCF3 <=> C2F5OCFCF2 +""", +) + +entry( + index = 2, + label = "C5F10O <=> C5F10O-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3.16e+07,'s^-1'), n=1.56, Ea=(40037.2,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/Enol_Ether_Formation/ +Original entry: C3F7OCCF3 <=> C3F7OCFCF2 +""", +) + +entry( + index = 3, + label = "C3H6O <=> C3H6O-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(532,'s^-1'), n=3.01, Ea=(19888.8,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/Enol_Ether_Formation/ +Original entry: CH3OCCH3 <=> CH3OCHCH2 +""", +) + +entry( + index = 4, + label = "C4H8O <=> C4H8O-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(242,'s^-1'), n=3.11, Ea=(19988,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/Enol_Ether_Formation/ +Original entry: C2H5OCCH3 <=> C2H5OCHCH2 +""", +) + diff --git a/input/kinetics/families/Lactone_Formation/groups.py b/input/kinetics/families/Lactone_Formation/groups.py new file mode 100644 index 0000000000..d299b6f54a --- /dev/null +++ b/input/kinetics/families/Lactone_Formation/groups.py @@ -0,0 +1,554 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Lactone_Formation/groups" +shortDesc = "" +longDesc = """ +Perfluorinated carboxylic acid undergoes unimolecular decomposition to form HF and an alpha-lactone. + *3C - *4F *1O + | / O = C <=> *2H - *4F + O = C - *3C + | + *1O - *2H +""" + +template(reactants=["Root"], products=["HF", "lactone"], ownReverse=False) + +reverse = "lactone_to_PFCA" +reversible = True + +reactantNum = 1 + +productNum = 2 + +autoGenerated = True + +recipe(actions=[ + ['BREAK_BOND', '*4', 1, '*3'], + ['BREAK_BOND', '*2', 1, '*1'], + ['FORM_BOND', '*1', 1, '*3'], + ['FORM_BOND', '*2', 1, '*4'], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 C u0 {2,S} {3,S} {4,D} +2 *1 O u0 {1,S} {5,S} +3 *3 C u[0,1,2] {1,S} {6,S} +4 O u0 {1,D} +5 *2 H u0 {2,S} +6 *4 [F1s,H] u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_6F1sH->F1s", + group = +""" +1 C u0 {2,S} {3,S} {4,D} +2 *1 O u0 {1,S} {5,S} +3 *3 C u0 {1,S} {6,S} +4 O u0 {1,D} +5 *2 H u0 {2,S} +6 *4 F1s u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_6F1sH->F1s_Ext-3C-R", + group = +""" +1 C u0 {2,S} {3,S} {4,D} +2 *1 O u0 {1,S} {5,S} +3 *3 C u0 {1,S} {6,S} {7,S} +4 O u0 {1,D} +5 *2 H u0 {2,S} +6 *4 F1s u0 {3,S} +7 R!H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_6F1sH->F1s_Ext-3C-R_7R!H->F", + group = +""" +1 C u0 {2,S} {3,S} {4,D} +2 *1 O u0 {1,S} {5,S} +3 *3 C u0 {1,S} {6,S} {7,S} +4 O u0 {1,D} +5 *2 H u0 {2,S} +6 *4 F1s u0 {3,S} +7 F u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C", + group = +""" +1 C u0 {2,S} {3,S} {4,D} +2 *1 O u0 {1,S} {5,S} +3 *3 C u0 {1,S} {6,S} {7,S} {8,S} +4 O u0 {1,D} +5 *2 H u0 {2,S} +6 *4 F1s u0 {3,S} +7 F u0 {3,S} +8 C u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C", + group = +""" +1 C u0 {2,S} {3,S} {4,D} +2 *1 O u0 {1,S} {5,S} +3 *3 C u0 {1,S} {6,S} {7,S} {8,S} +4 O u0 {1,D} +5 *2 H u0 {2,S} +6 *4 F1s u0 {3,S} +7 F u0 {3,S} +8 C u0 {3,S} {9,S} +9 C u0 {8,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C", + group = +""" +1 C u0 {2,S} {3,S} {4,D} +2 *1 O u0 {1,S} {5,S} +3 *3 C u0 {1,S} {6,S} {7,S} {8,S} +4 O u0 {1,D} +5 *2 H u0 {2,S} +6 *4 F1s u0 {3,S} +7 F u0 {3,S} +8 C u0 {3,S} {9,S} +9 C u0 {8,S} {10,S} +10 C u0 {9,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C", + group = +""" +1 C u0 {2,S} {3,S} {4,D} +2 *1 O u0 {1,S} {5,S} +3 *3 C u0 {1,S} {6,S} {7,S} {8,S} +4 O u0 {1,D} +5 *2 H u0 {2,S} +6 *4 F1s u0 {3,S} +7 F u0 {3,S} +8 C u0 {3,S} {9,S} +9 C u0 {8,S} {10,S} +10 C u0 {9,S} {11,S} +11 C u0 {10,S} +""", + kinetics = None, +) + +entry( + index = 8, + label = "Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C_Ext-11C-R_12R!H->C", + group = +""" +1 C u0 {2,S} {3,S} {4,D} +2 *1 O u0 {1,S} {5,S} +3 *3 C u0 {1,S} {6,S} {7,S} {8,S} +4 O u0 {1,D} +5 *2 H u0 {2,S} +6 *4 F1s u0 {3,S} +7 F u0 {3,S} +8 C u0 {3,S} {9,S} +9 C u0 {8,S} {10,S} +10 C u0 {9,S} {11,S} +11 C u0 {10,S} {12,S} +12 C u0 {11,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C_Ext-11C-R_12R!H->C_Ext-12C-R_13R!H->C", + group = +""" +1 C u0 r0 {2,S} {3,S} {4,D} +2 *1 O u0 r0 {1,S} {5,S} +3 *3 C u0 r0 {1,S} {6,S} {7,S} {8,S} +4 O u0 r0 {1,D} +5 *2 H u0 r0 {2,S} +6 *4 F1s u0 r0 {3,S} +7 F u0 r0 {3,S} +8 C u0 r0 {3,S} {9,S} +9 C u0 r0 {8,S} {10,S} +10 C u0 r0 {9,S} {11,S} +11 C u0 r0 {10,S} {12,S} +12 C u0 r0 {11,S} {13,S} +13 C u0 r0 {12,S} +""", + kinetics = None, +) + +entry( + index = 10, + label = "Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C_Ext-11C-R_12R!H->C_Ext-12C-R_N-13R!H->C", + group = +""" +1 C u0 r0 {2,S} {3,S} {4,D} +2 *1 O u0 r0 {1,S} {5,S} +3 *3 C u0 r0 {1,S} {6,S} {7,S} {8,S} +4 O u0 r0 {1,D} +5 *2 H u0 r0 {2,S} +6 *4 F1s u0 r0 {3,S} +7 F u0 r0 {3,S} +8 C u0 r0 {3,S} {9,S} +9 C u0 r0 {8,S} {10,S} +10 C u0 r0 {9,S} {11,S} +11 C u0 r0 {10,S} {12,S} +12 C u0 r0 {11,S} {13,S} +13 F u0 r0 {12,S} +""", + kinetics = None, +) + +entry( + index = 11, + label = "Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C_Ext-11C-R_N-12R!H->C", + group = +""" +1 C u0 r0 {2,S} {3,S} {4,D} +2 *1 O u0 r0 {1,S} {5,S} +3 *3 C u0 r0 {1,S} {6,S} {7,S} {8,S} +4 O u0 r0 {1,D} +5 *2 H u0 r0 {2,S} +6 *4 F1s u0 r0 {3,S} +7 F u0 r0 {3,S} +8 C u0 r0 {3,S} {9,S} +9 C u0 r0 {8,S} {10,S} +10 C u0 r0 {9,S} {11,S} +11 C u0 r0 {10,S} {12,S} +12 F u0 r0 {11,S} +""", + kinetics = None, +) + +entry( + index = 12, + label = "Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_N-11R!H->C", + group = +""" +1 C u0 r0 {2,S} {3,S} {4,D} +2 *1 O u0 r0 {1,S} {5,S} +3 *3 C u0 r0 {1,S} {6,S} {7,S} {8,S} +4 O u0 r0 {1,D} +5 *2 H u0 r0 {2,S} +6 *4 F1s u0 r0 {3,S} +7 F u0 r0 {3,S} +8 C u0 r0 {3,S} {9,S} +9 C u0 r0 {8,S} {10,S} +10 C u0 r0 {9,S} {11,S} +11 F u0 r0 {10,S} +""", + kinetics = None, +) + +entry( + index = 13, + label = "Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_N-10R!H->C", + group = +""" +1 C u0 r0 {2,S} {3,S} {4,D} +2 *1 O u0 r0 {1,S} {5,S} +3 *3 C u0 r0 {1,S} {6,S} {7,S} {8,S} +4 O u0 r0 {1,D} +5 *2 H u0 r0 {2,S} +6 *4 F1s u0 r0 {3,S} +7 F u0 r0 {3,S} +8 C u0 r0 {3,S} {9,S} +9 C u0 r0 {8,S} {10,S} +10 F u0 r0 {9,S} +""", + kinetics = None, +) + +entry( + index = 14, + label = "Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_N-9R!H->C", + group = +""" +1 C u0 r0 {2,S} {3,S} {4,D} +2 *1 O u0 r0 {1,S} {5,S} +3 *3 C u0 r0 {1,S} {6,S} {7,S} {8,S} +4 O u0 r0 {1,D} +5 *2 H u0 r0 {2,S} +6 *4 F1s u0 r0 {3,S} +7 F u0 r0 {3,S} +8 C u0 r0 {3,S} {9,S} +9 F u0 r0 {8,S} +""", + kinetics = None, +) + +entry( + index = 15, + label = "Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_N-8R!H->C", + group = +""" +1 C u0 r0 {2,S} {3,S} {4,D} +2 *1 O u0 r0 {1,S} {5,S} +3 *3 C u0 r0 {1,S} {6,S} {7,S} {8,S} +4 O u0 r0 {1,D} +5 *2 H u0 r0 {2,S} +6 *4 F1s u0 r0 {3,S} +7 F u0 r0 {3,S} +8 [Li,F,O,Si,S,I,P,Br,Cl,N] u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 16, + label = "Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F", + group = +""" +1 C u0 {2,S} {3,S} {4,D} +2 *1 O u0 {1,S} {5,S} +3 *3 C u0 {1,S} {6,S} {7,S} +4 O u0 {1,D} +5 *2 H u0 {2,S} +6 *4 F1s u0 {3,S} +7 [Li,O,C,Si,S,I,P,Br,Cl,N] u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 17, + label = "Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R", + group = +""" +1 C u0 {2,S} {3,S} {4,D} +2 *1 O u0 {1,S} {5,S} +3 *3 C u0 {1,S} {6,S} {7,S} {8,S} +4 O u0 {1,D} +5 *2 H u0 {2,S} +6 *4 F1s u0 {3,S} +7 [C,O] u0 {3,S} +8 [C,O] u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 18, + label = "Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R_Ext-9R!H-R_10R!H->C", + group = +""" +1 C u0 {2,S} {3,S} {4,D} +2 *1 O u0 {1,S} {5,S} +3 *3 C u0 {1,S} {6,S} {7,S} {8,S} +4 O u0 {1,D} +5 *2 H u0 {2,S} +6 *4 F1s u0 {3,S} +7 O u0 {3,S} {9,[S,B,D,T,Q]} +8 C u0 {3,S} +9 C ux {7,[S,B,D,T,Q]} {10,S} +10 C u0 {9,S} +""", + kinetics = None, +) + +entry( + index = 19, + label = "Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R_Ext-9R!H-R_10R!H->C_Ext-10C-R_11R!H->C", + group = +""" +1 C u0 r0 {2,S} {3,S} {4,D} +2 *1 O u0 r0 {1,S} {5,S} +3 *3 C u0 r0 {1,S} {6,S} {7,S} {8,S} +4 O u0 r0 {1,D} +5 *2 H u0 r0 {2,S} +6 *4 F1s u0 r0 {3,S} +7 O u0 r0 {3,S} {9,[S,B,D,T,Q]} +8 C u0 r0 {3,S} +9 C ux {7,[S,B,D,T,Q]} {10,S} +10 C u0 r0 {9,S} {11,S} +11 C u0 r0 {10,S} +""", + kinetics = None, +) + +entry( + index = 20, + label = "Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R_Ext-9R!H-R_10R!H->C_Ext-10C-R_N-11R!H->C", + group = +""" +1 C u0 r0 {2,S} {3,S} {4,D} +2 *1 O u0 r0 {1,S} {5,S} +3 *3 C u0 r0 {1,S} {6,S} {7,S} {8,S} +4 O u0 r0 {1,D} +5 *2 H u0 r0 {2,S} +6 *4 F1s u0 r0 {3,S} +7 O u0 r0 {3,S} {9,[S,B,D,T,Q]} +8 C u0 r0 {3,S} +9 C ux {7,[S,B,D,T,Q]} {10,S} +10 C u0 r0 {9,S} {11,S} +11 F u0 r0 {10,S} +""", + kinetics = None, +) + +entry( + index = 21, + label = "Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R_Ext-9R!H-R_N-10R!H->C", + group = +""" +1 C u0 r0 {2,S} {3,S} {4,D} +2 *1 O u0 r0 {1,S} {5,S} +3 *3 C u0 r0 {1,S} {6,S} {7,S} {8,S} +4 O u0 r0 {1,D} +5 *2 H u0 r0 {2,S} +6 *4 F1s u0 r0 {3,S} +7 O u0 r0 {3,S} {9,[S,B,D,T,Q]} +8 C u0 r0 {3,S} +9 C ux {7,[S,B,D,T,Q]} {10,S} +10 F u0 r0 {9,S} +""", + kinetics = None, +) + +entry( + index = 22, + label = "Root_N-6F1sH->F1s", + group = +""" +1 C u0 {2,S} {3,S} {4,D} +2 *1 O u0 {1,S} {5,S} +3 *3 C u[0,1,2] {1,S} {6,S} +4 O u0 {1,D} +5 *2 H u0 {2,S} +6 *4 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 23, + label = "Root_N-6F1sH->F1s_Ext-3C-R", + group = +""" +1 C u0 {2,S} {3,S} {4,D} +2 *1 O u0 {1,S} {5,S} +3 *3 C u[0,1,2] {1,S} {6,S} {7,[S,B,D,T,Q]} +4 O u0 {1,D} +5 *2 H u0 {2,S} +6 *4 H u0 {3,S} +7 R!H ux {3,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 24, + label = "Root_N-6F1sH->F1s_Ext-3C-R_Ext-3C-R", + group = +""" +1 C u0 {2,S} {3,S} {4,D} +2 *1 O u0 {1,S} {5,S} +3 *3 C u0 {1,S} {6,S} {7,S} {8,[S,B,D,T,Q]} +4 O u0 {1,D} +5 *2 H u0 {2,S} +6 *4 H u0 {3,S} +7 [C,O] u0 {3,S} +8 [C,O] ux {3,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 25, + label = "Root_N-6F1sH->F1s_Ext-3C-R_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R", + group = +""" +1 C u0 r0 {2,S} {3,S} {4,D} +2 *1 O u0 r0 {1,S} {5,S} +3 *3 C u0 r0 {1,S} {6,S} {7,S} {8,[S,B,D,T,Q]} +4 O u0 r0 {1,D} +5 *2 H u0 r0 {2,S} +6 *4 H u0 r0 {3,S} +7 C u0 r0 {3,S} +8 O ux {3,[S,B,D,T,Q]} {9,S} +9 C u0 r0 {8,S} {10,[S,B,D,T,Q]} +10 R!H ux {9,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 26, + label = "Root_N-6F1sH->F1s_Ext-3C-R_Ext-7R!H-R", + group = +""" +1 C u0 {2,S} {3,S} {4,D} +2 *1 O u0 {1,S} {5,S} +3 *3 C u[0,1,2] {1,S} {6,S} {7,[S,B,D,T,Q]} +4 O u0 {1,D} +5 *2 H u0 {2,S} +6 *4 H u0 {3,S} +7 C ux {3,[S,B,D,T,Q]} {8,[S,B,D,T,Q]} +8 R!H ux {7,[S,B,D,T,Q]} +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: Root_6F1sH->F1s + L3: Root_6F1sH->F1s_Ext-3C-R + L4: Root_6F1sH->F1s_Ext-3C-R_7R!H->F + L5: Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C + L6: Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C + L7: Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C + L8: Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C + L9: Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C_Ext-11C-R_12R!H->C + L10: Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C_Ext-11C-R_12R!H->C_Ext-12C-R_13R!H->C + L10: Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C_Ext-11C-R_12R!H->C_Ext-12C-R_N-13R!H->C + L9: Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C_Ext-11C-R_N-12R!H->C + L8: Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_N-11R!H->C + L7: Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_N-10R!H->C + L6: Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_N-9R!H->C + L5: Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_N-8R!H->C + L4: Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F + L5: Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R + L6: Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R_Ext-9R!H-R_10R!H->C + L7: Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R_Ext-9R!H-R_10R!H->C_Ext-10C-R_11R!H->C + L7: Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R_Ext-9R!H-R_10R!H->C_Ext-10C-R_N-11R!H->C + L6: Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R_Ext-9R!H-R_N-10R!H->C + L2: Root_N-6F1sH->F1s + L3: Root_N-6F1sH->F1s_Ext-3C-R + L4: Root_N-6F1sH->F1s_Ext-3C-R_Ext-3C-R + L5: Root_N-6F1sH->F1s_Ext-3C-R_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R + L4: Root_N-6F1sH->F1s_Ext-3C-R_Ext-7R!H-R +""" +) + diff --git a/input/kinetics/families/Lactone_Formation/rules.py b/input/kinetics/families/Lactone_Formation/rules.py new file mode 100644 index 0000000000..a759edef7f --- /dev/null +++ b/input/kinetics/families/Lactone_Formation/rules.py @@ -0,0 +1,413 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Lactone_Formation/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = Arrhenius(A=(3.78157e+09,'s^-1'), n=0.978824, Ea=(255.875,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=1.852433568953098e-15, var=85.39031335855428, Tref=1000.0, N=17, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 17 training reactions at node Root + Total Standard Deviation in ln(k): 18.525131225896594"""), + rank = 11, + shortDesc = """BM rule fitted to 17 training reactions at node Root +Total Standard Deviation in ln(k): 18.525131225896594""", + longDesc = +""" +BM rule fitted to 17 training reactions at node Root +Total Standard Deviation in ln(k): 18.525131225896594 +""", +) + +entry( + index = 2, + label = "Root_6F1sH->F1s", + kinetics = ArrheniusBM(A=(2.89232e+11,'s^-1'), n=0.455041, w0=(933500,'J/mol'), E0=(136963,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.22460442912751302, var=2.68645075758266, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_6F1sH->F1s',), comment="""BM rule fitted to 12 training reactions at node Root_6F1sH->F1s + Total Standard Deviation in ln(k): 3.8501728835779523"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_6F1sH->F1s +Total Standard Deviation in ln(k): 3.8501728835779523""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_6F1sH->F1s +Total Standard Deviation in ln(k): 3.8501728835779523 +""", +) + +entry( + index = 3, + label = "Root_N-6F1sH->F1s", + kinetics = Arrhenius(A=(227460,'s^-1'), n=2.15, Ea=(336.615,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=-3.5990137911088763e-16, var=90.82325827284195, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-6F1sH->F1s',), comment="""BM rule fitted to 5 training reactions at node Root_N-6F1sH->F1s + Total Standard Deviation in ln(k): 19.105373329622687"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-6F1sH->F1s +Total Standard Deviation in ln(k): 19.105373329622687""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-6F1sH->F1s +Total Standard Deviation in ln(k): 19.105373329622687 +""", +) + +entry( + index = 4, + label = "Root_6F1sH->F1s_Ext-3C-R", + kinetics = ArrheniusBM(A=(3.50598e+11,'s^-1'), n=0.436541, w0=(933500,'J/mol'), E0=(137932,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.22119544507090022, var=2.9782245202109565, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_6F1sH->F1s_Ext-3C-R',), comment="""BM rule fitted to 11 training reactions at node Root_6F1sH->F1s_Ext-3C-R + Total Standard Deviation in ln(k): 4.015445664716769"""), + rank = 11, + shortDesc = """BM rule fitted to 11 training reactions at node Root_6F1sH->F1s_Ext-3C-R +Total Standard Deviation in ln(k): 4.015445664716769""", + longDesc = +""" +BM rule fitted to 11 training reactions at node Root_6F1sH->F1s_Ext-3C-R +Total Standard Deviation in ln(k): 4.015445664716769 +""", +) + +entry( + index = 5, + label = "Root_N-6F1sH->F1s_Ext-3C-R", + kinetics = Arrhenius(A=(627251,'s^-1'), n=1.995, Ea=(319.29,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=-2.6992603433316573e-15, var=89.06593733433054, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-6F1sH->F1s_Ext-3C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-6F1sH->F1s_Ext-3C-R + Total Standard Deviation in ln(k): 18.919637488778502"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-6F1sH->F1s_Ext-3C-R +Total Standard Deviation in ln(k): 18.919637488778502""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-6F1sH->F1s_Ext-3C-R +Total Standard Deviation in ln(k): 18.919637488778502 +""", +) + +entry( + index = 6, + label = "Root_6F1sH->F1s_Ext-3C-R_7R!H->F", + kinetics = ArrheniusBM(A=(2.23094e+12,'s^-1'), n=0.15285, w0=(933500,'J/mol'), E0=(140523,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4063913760121001, var=2.223396045737613, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_6F1sH->F1s_Ext-3C-R_7R!H->F',), comment="""BM rule fitted to 7 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F + Total Standard Deviation in ln(k): 4.010355650756558"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F +Total Standard Deviation in ln(k): 4.010355650756558""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F +Total Standard Deviation in ln(k): 4.010355650756558 +""", +) + +entry( + index = 7, + label = "Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F", + kinetics = ArrheniusBM(A=(1.15982e+16,'s^-1'), n=-0.764887, w0=(933500,'J/mol'), E0=(148884,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05024486917294843, var=5.247011569321851, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F',), comment="""BM rule fitted to 4 training reactions at node Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F + Total Standard Deviation in ln(k): 4.718360978074363"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F +Total Standard Deviation in ln(k): 4.718360978074363""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F +Total Standard Deviation in ln(k): 4.718360978074363 +""", +) + +entry( + index = 8, + label = "Root_N-6F1sH->F1s_Ext-3C-R_Ext-3C-R", + kinetics = ArrheniusBM(A=(9.28596e+06,'s^-1'), n=1.585, w0=(830000,'J/mol'), E0=(156150,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.1702874213823726, var=0.05114146896546326, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-6F1sH->F1s_Ext-3C-R_Ext-3C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-6F1sH->F1s_Ext-3C-R_Ext-3C-R + Total Standard Deviation in ln(k): 3.3937810627710583"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-6F1sH->F1s_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 3.3937810627710583""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-6F1sH->F1s_Ext-3C-R_Ext-3C-R +Total Standard Deviation in ln(k): 3.3937810627710583 +""", +) + +entry( + index = 9, + label = "Root_N-6F1sH->F1s_Ext-3C-R_Ext-7R!H-R", + kinetics = Arrhenius(A=(26400,'s^-1'), n=2.44, Ea=(368.245,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-6F1sH->F1s_Ext-3C-R_Ext-7R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-6F1sH->F1s_Ext-3C-R_Ext-7R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-6F1sH->F1s_Ext-3C-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-6F1sH->F1s_Ext-3C-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 10, + label = "Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C", + kinetics = ArrheniusBM(A=(2.93014e+11,'s^-1'), n=0.414585, w0=(933500,'J/mol'), E0=(141811,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.44330267199420137, var=0.9456486993014085, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C',), comment="""BM rule fitted to 6 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C + Total Standard Deviation in ln(k): 3.063319814835946"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C +Total Standard Deviation in ln(k): 3.063319814835946""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C +Total Standard Deviation in ln(k): 3.063319814835946 +""", +) + +entry( + index = 11, + label = "Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_N-8R!H->C", + kinetics = Arrhenius(A=(3.19e+11,'s^-1'), n=0.34, Ea=(222,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_N-8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 12, + label = "Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R", + kinetics = ArrheniusBM(A=(1.97606e+14,'s^-1'), n=-0.206667, w0=(933500,'J/mol'), E0=(153956,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.09585625186061471, var=3.534872101432971, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R',), comment="""BM rule fitted to 3 training reactions at node Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R + Total Standard Deviation in ln(k): 4.0099985033317305"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R +Total Standard Deviation in ln(k): 4.0099985033317305""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R +Total Standard Deviation in ln(k): 4.0099985033317305 +""", +) + +entry( + index = 13, + label = "Root_N-6F1sH->F1s_Ext-3C-R_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R", + kinetics = Arrhenius(A=(1.17e+07,'s^-1'), n=1.55, Ea=(266.433,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-6F1sH->F1s_Ext-3C-R_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-6F1sH->F1s_Ext-3C-R_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-6F1sH->F1s_Ext-3C-R_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-6F1sH->F1s_Ext-3C-R_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 14, + label = "Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C", + kinetics = ArrheniusBM(A=(1.9495e+11,'s^-1'), n=0.477025, w0=(933500,'J/mol'), E0=(139918,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4890706663515699, var=0.8574869722296913, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C',), comment="""BM rule fitted to 5 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C + Total Standard Deviation in ln(k): 3.085217328469786"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C +Total Standard Deviation in ln(k): 3.085217328469786""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C +Total Standard Deviation in ln(k): 3.085217328469786 +""", +) + +entry( + index = 15, + label = "Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_N-9R!H->C", + kinetics = Arrhenius(A=(4.465e+10,'s^-1'), n=0.59, Ea=(237.41,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_N-9R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_N-9R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_N-9R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_N-9R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 16, + label = "Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R_Ext-9R!H-R_10R!H->C", + kinetics = ArrheniusBM(A=(2.07046e+15,'s^-1'), n=-0.52, w0=(933500,'J/mol'), E0=(160655,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.09676998542241934, var=4.079581474253008, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R_Ext-9R!H-R_10R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R_Ext-9R!H-R_10R!H->C + Total Standard Deviation in ln(k): 4.292299332737232"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R_Ext-9R!H-R_10R!H->C +Total Standard Deviation in ln(k): 4.292299332737232""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R_Ext-9R!H-R_10R!H->C +Total Standard Deviation in ln(k): 4.292299332737232 +""", +) + +entry( + index = 17, + label = "Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R_Ext-9R!H-R_N-10R!H->C", + kinetics = Arrhenius(A=(1.8e+12,'s^-1'), n=0.42, Ea=(202.372,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R_Ext-9R!H-R_N-10R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R_Ext-9R!H-R_N-10R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R_Ext-9R!H-R_N-10R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R_Ext-9R!H-R_N-10R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 18, + label = "Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C", + kinetics = ArrheniusBM(A=(7.68351e+10,'s^-1'), n=0.611782, w0=(933500,'J/mol'), E0=(136925,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5657130967592966, var=0.4689200465311816, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C + Total Standard Deviation in ln(k): 2.794186904292861"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C +Total Standard Deviation in ln(k): 2.794186904292861""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C +Total Standard Deviation in ln(k): 2.794186904292861 +""", +) + +entry( + index = 19, + label = "Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_N-10R!H->C", + kinetics = Arrhenius(A=(5.3e+09,'s^-1'), n=0.85, Ea=(233.214,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_N-10R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_N-10R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_N-10R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_N-10R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 20, + label = "Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R_Ext-9R!H-R_10R!H->C_Ext-10C-R_11R!H->C", + kinetics = Arrhenius(A=(7.78e+15,'s^-1'), n=-0.84, Ea=(208.506,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R_Ext-9R!H-R_10R!H->C_Ext-10C-R_11R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R_Ext-9R!H-R_10R!H->C_Ext-10C-R_11R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R_Ext-9R!H-R_10R!H->C_Ext-10C-R_11R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R_Ext-9R!H-R_10R!H->C_Ext-10C-R_11R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 21, + label = "Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R_Ext-9R!H-R_10R!H->C_Ext-10C-R_N-11R!H->C", + kinetics = Arrhenius(A=(5.51e+14,'s^-1'), n=-0.2, Ea=(235.136,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R_Ext-9R!H-R_10R!H->C_Ext-10C-R_N-11R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R_Ext-9R!H-R_10R!H->C_Ext-10C-R_N-11R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R_Ext-9R!H-R_10R!H->C_Ext-10C-R_N-11R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_N-7R!H->F_Ext-3C-R_Ext-8R!H-R_Ext-9R!H-R_Ext-9R!H-R_10R!H->C_Ext-10C-R_N-11R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 22, + label = "Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C", + kinetics = ArrheniusBM(A=(3.78062e+11,'s^-1'), n=0.398049, w0=(933500,'J/mol'), E0=(135675,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6711373854354776, var=0.513166205749247, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C + Total Standard Deviation in ln(k): 3.1223792404851305"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C +Total Standard Deviation in ln(k): 3.1223792404851305""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C +Total Standard Deviation in ln(k): 3.1223792404851305 +""", +) + +entry( + index = 23, + label = "Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_N-11R!H->C", + kinetics = Arrhenius(A=(3.66e+07,'s^-1'), n=1.61, Ea=(231.308,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_N-11R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_N-11R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_N-11R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_N-11R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 24, + label = "Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C_Ext-11C-R_12R!H->C", + kinetics = ArrheniusBM(A=(1.49538e+11,'s^-1'), n=0.513264, w0=(933500,'J/mol'), E0=(131666,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.8508919403261448, var=0.9936358957726975, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C_Ext-11C-R_12R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C_Ext-11C-R_12R!H->C + Total Standard Deviation in ln(k): 4.136265172106335"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C_Ext-11C-R_12R!H->C +Total Standard Deviation in ln(k): 4.136265172106335""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C_Ext-11C-R_12R!H->C +Total Standard Deviation in ln(k): 4.136265172106335 +""", +) + +entry( + index = 25, + label = "Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C_Ext-11C-R_N-12R!H->C", + kinetics = Arrhenius(A=(3.35e+10,'s^-1'), n=0.7, Ea=(232.005,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C_Ext-11C-R_N-12R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C_Ext-11C-R_N-12R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C_Ext-11C-R_N-12R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C_Ext-11C-R_N-12R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 26, + label = "Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C_Ext-11C-R_12R!H->C_Ext-12C-R_13R!H->C", + kinetics = Arrhenius(A=(1.59e+10,'s^-1'), n=0.8, Ea=(233.056,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C_Ext-11C-R_12R!H->C_Ext-12C-R_13R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C_Ext-11C-R_12R!H->C_Ext-12C-R_13R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C_Ext-11C-R_12R!H->C_Ext-12C-R_13R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C_Ext-11C-R_12R!H->C_Ext-12C-R_13R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 27, + label = "Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C_Ext-11C-R_12R!H->C_Ext-12C-R_N-13R!H->C", + kinetics = Arrhenius(A=(1.045e+11,'s^-1'), n=0.55, Ea=(232.571,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C_Ext-11C-R_12R!H->C_Ext-12C-R_N-13R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C_Ext-11C-R_12R!H->C_Ext-12C-R_N-13R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C_Ext-11C-R_12R!H->C_Ext-12C-R_N-13R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_6F1sH->F1s_Ext-3C-R_7R!H->F_Ext-3C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C_Ext-11C-R_12R!H->C_Ext-12C-R_N-13R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/Lactone_Formation/training/dictionary.txt b/input/kinetics/families/Lactone_Formation/training/dictionary.txt new file mode 100644 index 0000000000..41def88742 --- /dev/null +++ b/input/kinetics/families/Lactone_Formation/training/dictionary.txt @@ -0,0 +1,539 @@ +C2HF3O2 +1 *4 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 *1 O u0 p2 c0 {7,S} {8,S} +5 O u0 p2 c0 {7,D} +6 *3 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 C u0 p0 c0 {4,S} {5,D} {6,S} +8 *2 H u0 p0 c0 {4,S} + +C2F2O2 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 *1 O u0 p2 c0 {5,S} {6,S} +4 O u0 p2 c0 {6,D} +5 *3 C u0 p0 c0 {1,S} {2,S} {3,S} {6,S} +6 C u0 p0 c0 {3,S} {4,D} {5,S} + +FH +1 *4 F u0 p3 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +C3HF5O2 +1 *4 F u0 p3 c0 {8,S} +2 F u0 p3 c0 {8,S} +3 F u0 p3 c0 {9,S} +4 F u0 p3 c0 {9,S} +5 F u0 p3 c0 {9,S} +6 *1 O u0 p2 c0 {10,S} {11,S} +7 O u0 p2 c0 {10,D} +8 *3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +9 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +10 C u0 p0 c0 {6,S} {7,D} {8,S} +11 *2 H u0 p0 c0 {6,S} + +C3F4O2 +1 F u0 p3 c0 {7,S} +2 F u0 p3 c0 {8,S} +3 F u0 p3 c0 {8,S} +4 F u0 p3 c0 {8,S} +5 *1 O u0 p2 c0 {7,S} {9,S} +6 O u0 p2 c0 {9,D} +7 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +8 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +9 C u0 p0 c0 {5,S} {6,D} {7,S} + +C4HF7O2 +1 F u0 p3 c0 {10,S} +2 F u0 p3 c0 {10,S} +3 *4 F u0 p3 c0 {11,S} +4 F u0 p3 c0 {11,S} +5 F u0 p3 c0 {12,S} +6 F u0 p3 c0 {12,S} +7 F u0 p3 c0 {12,S} +8 *1 O u0 p2 c0 {13,S} {14,S} +9 O u0 p2 c0 {13,D} +10 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +11 *3 C u0 p0 c0 {3,S} {4,S} {10,S} {13,S} +12 C u0 p0 c0 {5,S} {6,S} {7,S} {10,S} +13 C u0 p0 c0 {8,S} {9,D} {11,S} +14 *2 H u0 p0 c0 {8,S} + +C4F6O2 +1 F u0 p3 c0 {10,S} +2 F u0 p3 c0 {10,S} +3 F u0 p3 c0 {9,S} +4 F u0 p3 c0 {11,S} +5 F u0 p3 c0 {11,S} +6 F u0 p3 c0 {11,S} +7 *1 O u0 p2 c0 {9,S} {12,S} +8 O u0 p2 c0 {12,D} +9 *3 C u0 p0 c0 {3,S} {7,S} {10,S} {12,S} +10 C u0 p0 c0 {1,S} {2,S} {9,S} {11,S} +11 C u0 p0 c0 {4,S} {5,S} {6,S} {10,S} +12 C u0 p0 c0 {7,S} {8,D} {9,S} + +C5HF9O2 +1 F u0 p3 c0 {12,S} +2 F u0 p3 c0 {12,S} +3 F u0 p3 c0 {13,S} +4 F u0 p3 c0 {13,S} +5 *4 F u0 p3 c0 {14,S} +6 F u0 p3 c0 {14,S} +7 F u0 p3 c0 {15,S} +8 F u0 p3 c0 {15,S} +9 F u0 p3 c0 {15,S} +10 *1 O u0 p2 c0 {16,S} {17,S} +11 O u0 p2 c0 {16,D} +12 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +13 C u0 p0 c0 {3,S} {4,S} {12,S} {15,S} +14 *3 C u0 p0 c0 {5,S} {6,S} {12,S} {16,S} +15 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +16 C u0 p0 c0 {10,S} {11,D} {14,S} +17 *2 H u0 p0 c0 {10,S} + +C5F8O2 +1 F u0 p3 c0 {11,S} +2 F u0 p3 c0 {11,S} +3 F u0 p3 c0 {13,S} +4 F u0 p3 c0 {13,S} +5 F u0 p3 c0 {12,S} +6 F u0 p3 c0 {14,S} +7 F u0 p3 c0 {14,S} +8 F u0 p3 c0 {14,S} +9 *1 O u0 p2 c0 {12,S} {15,S} +10 O u0 p2 c0 {15,D} +11 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +12 *3 C u0 p0 c0 {5,S} {9,S} {11,S} {15,S} +13 C u0 p0 c0 {3,S} {4,S} {11,S} {14,S} +14 C u0 p0 c0 {6,S} {7,S} {8,S} {13,S} +15 C u0 p0 c0 {9,S} {10,D} {12,S} + +C2H3FO2 +1 *4 F u0 p3 c0 {4,S} +2 *1 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {5,D} +4 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *2 H u0 p0 c0 {2,S} + +C2H2O2 +1 *1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C3H5FO2 +1 *4 F u0 p3 c0 {4,S} +2 *1 O u0 p2 c0 {6,S} {11,S} +3 O u0 p2 c0 {6,D} +4 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *2 H u0 p0 c0 {2,S} + +C3H4O2 +1 *1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C2H4O2 +1 *1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 *4 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 H u0 p0 c0 {1,S} + +H2 +1 *2 H u0 p0 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} + +C3H6O2 +1 *1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {5,D} +3 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 *4 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *2 H u0 p0 c0 {1,S} + +C4H8O2 +1 *1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 *3 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 *2 H u0 p0 c0 {1,S} + +C4H6O2 +1 *1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,D} +3 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {2,D} {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C4HF7O3 +1 *4 F u0 p3 c0 {11,S} +2 F u0 p3 c0 {12,S} +3 F u0 p3 c0 {12,S} +4 F u0 p3 c0 {12,S} +5 F u0 p3 c0 {13,S} +6 F u0 p3 c0 {13,S} +7 F u0 p3 c0 {13,S} +8 O u0 p2 c0 {11,S} {13,S} +9 *1 O u0 p2 c0 {14,S} {15,S} +10 O u0 p2 c0 {14,D} +11 *3 C u0 p0 c0 {1,S} {8,S} {12,S} {14,S} +12 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +13 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +14 C u0 p0 c0 {9,S} {10,D} {11,S} +15 *2 H u0 p0 c0 {9,S} + +C4F6O3 +1 F u0 p3 c0 {11,S} +2 F u0 p3 c0 {11,S} +3 F u0 p3 c0 {11,S} +4 F u0 p3 c0 {12,S} +5 F u0 p3 c0 {12,S} +6 F u0 p3 c0 {12,S} +7 O u0 p2 c0 {10,S} {12,S} +8 *1 O u0 p2 c0 {10,S} {13,S} +9 O u0 p2 c0 {13,D} +10 *3 C u0 p0 c0 {7,S} {8,S} {11,S} {13,S} +11 C u0 p0 c0 {1,S} {2,S} {3,S} {10,S} +12 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +13 C u0 p0 c0 {8,S} {9,D} {10,S} + +C5HF9O3 +1 *4 F u0 p3 c0 {13,S} +2 F u0 p3 c0 {14,S} +3 F u0 p3 c0 {14,S} +4 F u0 p3 c0 {15,S} +5 F u0 p3 c0 {15,S} +6 F u0 p3 c0 {15,S} +7 F u0 p3 c0 {16,S} +8 F u0 p3 c0 {16,S} +9 F u0 p3 c0 {16,S} +10 O u0 p2 c0 {13,S} {14,S} 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p2 c0 {15,S} {17,S} +13 *1 O u0 p2 c0 {20,S} {21,S} +14 O u0 p2 c0 {20,D} +15 *3 C u0 p0 c0 {1,S} {12,S} {18,S} {20,S} +16 C u0 p0 c0 {2,S} {3,S} {17,S} {19,S} +17 C u0 p0 c0 {4,S} {5,S} {12,S} {16,S} +18 C u0 p0 c0 {6,S} {7,S} {8,S} {15,S} +19 C u0 p0 c0 {9,S} {10,S} {11,S} {16,S} +20 C u0 p0 c0 {13,S} {14,D} {15,S} +21 *2 H u0 p0 c0 {13,S} + +C6F10O3 +1 F u0 p3 c0 {15,S} +2 F u0 p3 c0 {15,S} +3 F u0 p3 c0 {16,S} +4 F u0 p3 c0 {16,S} +5 F u0 p3 c0 {17,S} +6 F u0 p3 c0 {17,S} +7 F u0 p3 c0 {17,S} +8 F u0 p3 c0 {18,S} +9 F u0 p3 c0 {18,S} +10 F u0 p3 c0 {18,S} +11 O u0 p2 c0 {14,S} {16,S} +12 *1 O u0 p2 c0 {14,S} {19,S} +13 O u0 p2 c0 {19,D} +14 *3 C u0 p0 c0 {11,S} {12,S} {17,S} {19,S} +15 C u0 p0 c0 {1,S} {2,S} {16,S} {18,S} +16 C u0 p0 c0 {3,S} {4,S} {11,S} {15,S} +17 C u0 p0 c0 {5,S} {6,S} {7,S} {14,S} +18 C u0 p0 c0 {8,S} {9,S} {10,S} {15,S} +19 C u0 p0 c0 {12,S} {13,D} {14,S} + +C4H8O3 +1 O u0 p2 c0 {4,S} {6,S} +2 *1 O u0 p2 c0 {7,S} {15,S} +3 O u0 p2 c0 {7,D} +4 *3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {2,S} {3,D} {4,S} +8 *4 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *2 H u0 p0 c0 {2,S} + +C4H6O3 +1 O u0 p2 c0 {4,S} {6,S} +2 *1 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {7,D} +4 *3 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {2,S} {3,D} {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C5H10O3 +1 O u0 p2 c0 {4,S} {5,S} +2 *1 O u0 p2 c0 {8,S} {18,S} +3 O u0 p2 c0 {8,D} +4 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +8 C u0 p0 c0 {2,S} {3,D} {4,S} +9 *4 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 *2 H u0 p0 c0 {2,S} + +C5H8O3 +1 O u0 p2 c0 {4,S} {5,S} +2 *1 O u0 p2 c0 {4,S} {8,S} +3 O u0 p2 c0 {8,D} +4 *3 C u0 p0 c0 {1,S} {2,S} {6,S} {8,S} +5 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +8 C u0 p0 c0 {2,S} {3,D} {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C6HF11O2 +1 F u0 p3 c0 {15,S} +2 F u0 p3 c0 {15,S} +3 F u0 p3 c0 {14,S} +4 F u0 p3 c0 {14,S} +5 F u0 p3 c0 {16,S} +6 F u0 p3 c0 {16,S} +7 *4 F u0 p3 c0 {17,S} +8 F u0 p3 c0 {17,S} +9 F u0 p3 c0 {18,S} +10 F u0 p3 c0 {18,S} +11 F u0 p3 c0 {18,S} +12 *1 O u0 p2 c0 {19,S} {20,S} +13 O u0 p2 c0 {19,D} +14 C u0 p0 c0 {3,S} {4,S} {15,S} {16,S} +15 C u0 p0 c0 {1,S} {2,S} {14,S} {17,S} +16 C u0 p0 c0 {5,S} {6,S} {14,S} {18,S} +17 *3 C u0 p0 c0 {7,S} {8,S} {15,S} {19,S} +18 C u0 p0 c0 {9,S} {10,S} {11,S} {16,S} +19 C u0 p0 c0 {12,S} {13,D} {17,S} +20 *2 H u0 p0 c0 {12,S} + +C6F10O2 +1 F u0 p3 c0 {14,S} +2 F u0 p3 c0 {14,S} +3 F u0 p3 c0 {13,S} +4 F u0 p3 c0 {13,S} +5 F u0 p3 c0 {16,S} +6 F u0 p3 c0 {16,S} +7 F u0 p3 c0 {15,S} +8 F u0 p3 c0 {17,S} +9 F u0 p3 c0 {17,S} +10 F u0 p3 c0 {17,S} +11 *1 O u0 p2 c0 {15,S} {18,S} +12 O u0 p2 c0 {18,D} +13 C u0 p0 c0 {3,S} {4,S} {14,S} {16,S} +14 C u0 p0 c0 {1,S} {2,S} {13,S} {15,S} +15 *3 C u0 p0 c0 {7,S} {11,S} {14,S} {18,S} +16 C u0 p0 c0 {5,S} {6,S} {13,S} {17,S} +17 C u0 p0 c0 {8,S} {9,S} {10,S} {16,S} +18 C u0 p0 c0 {11,S} {12,D} {15,S} + +C7HF13O2 +1 F u0 p3 c0 {18,S} +2 F u0 p3 c0 {18,S} +3 F u0 p3 c0 {16,S} +4 F u0 p3 c0 {16,S} +5 F u0 p3 c0 {17,S} +6 F u0 p3 c0 {17,S} +7 F u0 p3 c0 {19,S} +8 F u0 p3 c0 {19,S} +9 *4 F u0 p3 c0 {20,S} +10 F u0 p3 c0 {20,S} +11 F u0 p3 c0 {21,S} +12 F u0 p3 c0 {21,S} +13 F u0 p3 c0 {21,S} +14 *1 O u0 p2 c0 {22,S} {23,S} +15 O u0 p2 c0 {22,D} +16 C u0 p0 c0 {3,S} {4,S} {17,S} {18,S} +17 C u0 p0 c0 {5,S} {6,S} {16,S} {19,S} +18 C u0 p0 c0 {1,S} {2,S} {16,S} {20,S} +19 C u0 p0 c0 {7,S} {8,S} {17,S} {21,S} +20 *3 C u0 p0 c0 {9,S} {10,S} {18,S} {22,S} +21 C u0 p0 c0 {11,S} {12,S} {13,S} {19,S} +22 C u0 p0 c0 {14,S} {15,D} {20,S} +23 *2 H u0 p0 c0 {14,S} + +C7F12O2 +1 F u0 p3 c0 {17,S} +2 F u0 p3 c0 {17,S} +3 F u0 p3 c0 {15,S} +4 F u0 p3 c0 {15,S} +5 F u0 p3 c0 {16,S} +6 F u0 p3 c0 {16,S} +7 F u0 p3 c0 {19,S} +8 F u0 p3 c0 {19,S} +9 F u0 p3 c0 {18,S} +10 F u0 p3 c0 {20,S} +11 F u0 p3 c0 {20,S} +12 F u0 p3 c0 {20,S} +13 *1 O u0 p2 c0 {18,S} {21,S} +14 O u0 p2 c0 {21,D} +15 C u0 p0 c0 {3,S} {4,S} {16,S} {17,S} +16 C u0 p0 c0 {5,S} {6,S} {15,S} {19,S} +17 C u0 p0 c0 {1,S} {2,S} {15,S} {18,S} +18 *3 C u0 p0 c0 {9,S} {13,S} {17,S} {21,S} +19 C u0 p0 c0 {7,S} {8,S} {16,S} {20,S} +20 C u0 p0 c0 {10,S} {11,S} {12,S} {19,S} +21 C u0 p0 c0 {13,S} {14,D} {18,S} + +C8HF15O2 +1 F u0 p3 c0 {21,S} +2 F u0 p3 c0 {21,S} +3 F u0 p3 c0 {18,S} +4 F u0 p3 c0 {18,S} +5 F u0 p3 c0 {19,S} +6 F u0 p3 c0 {19,S} +7 F u0 p3 c0 {20,S} +8 F u0 p3 c0 {20,S} +9 F u0 p3 c0 {22,S} +10 F u0 p3 c0 {22,S} +11 *4 F u0 p3 c0 {23,S} +12 F u0 p3 c0 {23,S} +13 F u0 p3 c0 {24,S} +14 F u0 p3 c0 {24,S} +15 F u0 p3 c0 {24,S} +16 *1 O u0 p2 c0 {25,S} {26,S} +17 O u0 p2 c0 {25,D} +18 C u0 p0 c0 {3,S} {4,S} {19,S} {21,S} +19 C u0 p0 c0 {5,S} {6,S} {18,S} {20,S} +20 C u0 p0 c0 {7,S} {8,S} {19,S} {22,S} +21 C u0 p0 c0 {1,S} {2,S} {18,S} {23,S} +22 C u0 p0 c0 {9,S} {10,S} {20,S} {24,S} +23 *3 C u0 p0 c0 {11,S} {12,S} {21,S} {25,S} +24 C u0 p0 c0 {13,S} {14,S} {15,S} {22,S} +25 C u0 p0 c0 {16,S} {17,D} {23,S} +26 *2 H u0 p0 c0 {16,S} + +C8F14O2 +1 F u0 p3 c0 {20,S} +2 F u0 p3 c0 {20,S} +3 F u0 p3 c0 {17,S} +4 F u0 p3 c0 {17,S} +5 F u0 p3 c0 {18,S} +6 F u0 p3 c0 {18,S} +7 F u0 p3 c0 {19,S} +8 F u0 p3 c0 {19,S} +9 F u0 p3 c0 {22,S} +10 F u0 p3 c0 {22,S} +11 F u0 p3 c0 {21,S} +12 F u0 p3 c0 {23,S} +13 F u0 p3 c0 {23,S} +14 F u0 p3 c0 {23,S} +15 *1 O u0 p2 c0 {21,S} {24,S} +16 O u0 p2 c0 {24,D} +17 C u0 p0 c0 {3,S} {4,S} {18,S} {20,S} +18 C u0 p0 c0 {5,S} {6,S} {17,S} {19,S} +19 C u0 p0 c0 {7,S} {8,S} {18,S} {22,S} +20 C u0 p0 c0 {1,S} {2,S} {17,S} {21,S} +21 *3 C u0 p0 c0 {11,S} {15,S} {20,S} {24,S} +22 C u0 p0 c0 {9,S} {10,S} {19,S} {23,S} +23 C u0 p0 c0 {12,S} {13,S} {14,S} {22,S} +24 C u0 p0 c0 {15,S} {16,D} {21,S} + diff --git a/input/kinetics/families/Lactone_Formation/training/reactions.py b/input/kinetics/families/Lactone_Formation/training/reactions.py new file mode 100644 index 0000000000..5af0874613 --- /dev/null +++ b/input/kinetics/families/Lactone_Formation/training/reactions.py @@ -0,0 +1,230 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Lactone_Formation/training" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 0, + label = "C2HF3O2 <=> C2F2O2 + FH", + degeneracy = 3.0, + kinetics = Arrhenius(A=(9.57e+11,'s^-1'), n=0.34, Ea=(53059.3,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL +Original entry: CF3C(O)OH <=> c_F2COC(O)+HF +""", +) + +entry( + index = 1, + label = "C3HF5O2 <=> C3F4O2 + FH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8.93e+10,'s^-1'), n=0.59, Ea=(56742.3,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL +Original entry: C2F5C(O)OH <=> CF3-c_FCOC(O)+HF +""", +) + +entry( + index = 2, + label = "C4HF7O2 <=> C4F6O2 + FH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.06e+10,'s^-1'), n=0.85, Ea=(55739.6,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL +Original entry: C3F7C(O)OH <=> C2F5-c_FCOC(O)+HF +""", +) + +entry( + index = 3, + label = "C5HF9O2 <=> C5F8O2 + FH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(7.32e+07,'s^-1'), n=1.61, Ea=(55284,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL +Original entry: C4F9C(O)OH <=> C3F7-c_FCOC(O)+HF +""", +) + +entry( + index = 4, + label = "C2H3FO2 <=> C2H2O2 + FH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.35e+11,'s^-1'), n=0.49, Ea=(50380.5,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL +Original entry: CH2FC(O)OH <=> c_H2COC(O)+HF +""", +) + +entry( + index = 5, + label = "C3H5FO2 <=> C3H4O2 + FH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.78e+10,'s^-1'), n=0.58, Ea=(45034.9,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL +Original entry: CH3CFHC(O)OH <=> CH3-c_HCOC(O)+HF +""", +) + +entry( + index = 6, + label = "C2H4O2 <=> C2H2O2 + H2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(11800,'s^-1'), n=2.77, Ea=(97016.4,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL +Original entry: CH3C(O)OH <=> c_H2COC(O)+H2 +""", +) + +entry( + index = 7, + label = "C3H6O2 <=> C3H4O2 + H2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(136000,'s^-1'), n=2.37, Ea=(89515.2,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL +Original entry: C2H5C(O)OH <=> CH3-c_HCOC(O)+H2 +""", +) + +entry( + index = 8, + label = "C4H8O2 <=> C4H6O2 + H2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(52800,'s^-1'), n=2.44, Ea=(88012.6,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL +Original entry: C3H7C(O)OH <=> C2H5-c_HCOC(O)+H2 +""", +) + +entry( + index = 9, + label = "C4HF7O3 <=> C4F6O3 + FH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.8e+12,'s^-1'), n=0.42, Ea=(48368.1,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL +Original entry: CF3OCF(CF3)C(O)OH <=> CF3O-c_(CF3)COC(O)+HF +""", +) + +entry( + index = 10, + label = "C5HF9O3 <=> C5F8O3 + FH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.51e+14,'s^-1'), n=-0.2, Ea=(56198.9,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL +Original entry: C2F5OCF(CF3)C(O)OH <=> C2F5O-c_(CF3)COC(O)+HF +""", +) + +entry( + index = 11, + label = "C6HF11O3 <=> C6F10O3 + FH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.78e+15,'s^-1'), n=-0.84, Ea=(49834.2,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL +Original entry: C3F7OCF(CF3)C(O)OH <=> C3F7O-c_(CF3)COC(O)+HF +""", +) + +entry( + index = 12, + label = "C4H8O3 <=> C4H6O3 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.37e+06,'s^-1'), n=1.62, Ea=(64042,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL +Original entry: CH3OCH(CH3)C(O)OH <=> CH3O-c_(CH3)COC(O)+H2 +""", +) + +entry( + index = 13, + label = "C5H10O3 <=> C5H8O3 + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.17e+07,'s^-1'), n=1.55, Ea=(63678.9,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL +Original entry: C2H5OCH(CH3)C(O)OH <=> C2H5O-c_(CH3)COC(O)+H2 +""", +) + +entry( + index = 14, + label = "C6HF11O2 <=> C6F10O2 + FH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.7e+10,'s^-1'), n=0.7, Ea=(55450.5,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL +Original entry: C5F11C(O)OH <=> C4F9-c_FCOC(O)+HF +""", +) + +entry( + index = 15, + label = "C7HF13O2 <=> C7F12O2 + FH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.09e+11,'s^-1'), n=0.55, Ea=(55585.8,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL +Original entry: C6F13C(O)OH <=> C5F11-c_FCOC(O)+HF +""", +) + +entry( + index = 16, + label = "C8HF15O2 <=> C8F14O2 + FH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.18e+10,'s^-1'), n=0.8, Ea=(55701.8,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL +Original entry: C7F15C(O)OH <=> C6F13-c_FCOC(O)+HF +""", +) + diff --git a/input/kinetics/families/PFAS_Hydrolysis/groups.py b/input/kinetics/families/PFAS_Hydrolysis/groups.py new file mode 100644 index 0000000000..1fcade6ca3 --- /dev/null +++ b/input/kinetics/families/PFAS_Hydrolysis/groups.py @@ -0,0 +1,634 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "PFAS_Hydrolysis/groups" +shortDesc = "" +longDesc = """ +Hydrolysis reaction. Water breaks into H and OH. OH breaks bond F-C, and F recombines with H. + + *1F - *2C - R + *3H - *4O - H <=> *3H - *1F + H - *4O - *2C - R + + reactant 1 reactant 2 +""" + +template(reactants=["Root"], products=["HF", "OH_C_R"], ownReverse=False) + +reverse = "PFAS_Hydrolysis_reverse" +reversible = True + +reactantNum = 2 + +productNum = 2 + +autoGenerated = True + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*2'], + ['BREAK_BOND', '*3', 1, '*4'], + ['FORM_BOND', '*3', 1, '*1'], + ['FORM_BOND', '*4', 1, '*2'], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *2 C u[0,1,2] {3,S} {4,S} +2 *4 O u0 {5,S} {6,S} +3 *1 [F1s,H] u0 {1,S} +4 R u[0,1,2,3] {1,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_3F1sH->F1s", + group = +""" +1 *2 C u[0,1,2] {3,S} {4,S} +2 *4 O u0 {5,S} {6,S} +3 *1 F1s u0 {1,S} +4 R u[0,1,2,3] {1,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_3F1sH->F1s_4R->F", + group = +""" +1 *2 C u0 {3,S} {4,S} +2 *4 O u0 {5,S} {6,S} +3 *1 F1s u0 {1,S} +4 F u0 {1,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R", + group = +""" +1 *2 C u0 {3,S} {4,S} {7,S} {8,S} +2 *4 O u0 {5,S} {6,S} +3 *1 F1s u0 {1,S} +4 F u0 {1,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +7 R!H ux {1,S} +8 F u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C", + group = +""" +1 *2 C u0 {3,S} {4,S} {7,S} {8,S} +2 *4 O u0 {5,S} {6,S} +3 *1 F1s u0 {1,S} +4 F u0 {1,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +7 C ux {1,S} +8 F u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C_Ext-7C-R_9R!H->C", + group = +""" +1 *2 C u0 r0 {3,S} {4,S} {7,S} {8,S} +2 *4 O u0 r0 {5,S} {6,S} +3 *1 F1s u0 r0 {1,S} +4 F u0 r0 {1,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +7 C ux {1,S} {9,S} +8 F u0 r0 {1,S} +9 C u0 r0 {7,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C_Ext-7C-R_N-9R!H->C", + group = +""" +1 *2 C u0 r0 {3,S} {4,S} {7,S} {8,S} +2 *4 O u0 r0 {5,S} {6,S} +3 *1 F1s u0 r0 {1,S} +4 F u0 r0 {1,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +7 C ux {1,S} {9,S} +8 F u0 r0 {1,S} +9 F u0 r0 {7,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_N-7R!H->C", + group = +""" +1 *2 C u0 r0 {3,S} {4,S} {7,S} {8,S} +2 *4 O u0 r0 {5,S} {6,S} +3 *1 F1s u0 r0 {1,S} +4 F u0 r0 {1,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +7 F ux {1,S} +8 F u0 r0 {1,S} +""", + kinetics = None, +) + +entry( + index = 8, + label = "Root_3F1sH->F1s_N-4R->F", + group = +""" +1 *2 C u[0,1,2] {3,S} {4,S} +2 *4 O u0 {5,S} {6,S} +3 *1 F1s u0 {1,S} +4 [C,H] u[0,1,2,3] {1,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "Root_3F1sH->F1s_N-4R->F_4CH->H", + group = +""" +1 *2 C u[0,1,2] {3,S} {4,S} +2 *4 O u0 {5,S} {6,S} +3 *1 F1s u0 {1,S} +4 H u[0,1,2,3] {1,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 10, + label = "Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R", + group = +""" +1 *2 C u[0,1,2] {3,S} {4,S} {7,[S,B,D,T,Q]} +2 *4 O u0 {5,S} {6,S} +3 *1 F1s u0 {1,S} +4 H u[0,1,2,3] {1,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +7 R!H ux {1,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 11, + label = "Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_7R!H->C", + group = +""" +1 *2 C u[0,1,2] {3,S} {4,S} {7,S} +2 *4 O u0 {5,S} {6,S} +3 *1 F1s u0 {1,S} +4 H u[0,1,2,3] {1,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +7 C ux {1,S} +""", + kinetics = None, +) + +entry( + index = 12, + label = "Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_7R!H->C_Ext-7C-R", + group = +""" +1 *2 C u[0,1,2] {3,S} {4,S} {7,S} +2 *4 O u0 {5,S} {6,S} +3 *1 F1s u0 {1,S} +4 H u[0,1,2,3] {1,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +7 C ux {1,S} {8,[S,B,D,T,Q]} +8 R!H ux {7,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 13, + label = "Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_N-7R!H->C", + group = +""" +1 *2 C u0 r0 {3,S} {4,S} {7,[S,B,D,T,Q]} +2 *4 O u0 r0 {5,S} {6,S} +3 *1 F1s u0 r0 {1,S} +4 H u0 r0 {1,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +7 [Br,Li,O,F,Si,S,I,P,Cl,N] u0 r0 {1,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 14, + label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H", + group = +""" +1 *2 C u0 {3,S} {4,S} +2 *4 O u0 {5,S} {6,S} +3 *1 F1s u0 {1,S} +4 C u0 {1,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 15, + label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R", + group = +""" +1 *2 C u0 {3,S} {4,S} +2 *4 O u0 {5,S} {6,S} +3 *1 F1s u0 {1,S} +4 C u0 {1,S} {7,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +7 R!H u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 16, + label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C", + group = +""" +1 *2 C u0 {3,S} {4,S} +2 *4 O u0 {5,S} {6,S} +3 *1 F1s u0 {1,S} +4 C u0 {1,S} {7,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +7 C u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 17, + label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C", + group = +""" +1 *2 C u0 {3,S} {4,S} +2 *4 O u0 {5,S} {6,S} +3 *1 F1s u0 {1,S} +4 C u0 {1,S} {7,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +7 C u0 {4,S} {8,S} +8 C u0 {7,S} +""", + kinetics = None, +) + +entry( + index = 18, + label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C", + group = +""" +1 *2 C u0 {3,S} {4,S} +2 *4 O u0 {5,S} {6,S} +3 *1 F1s u0 {1,S} +4 C u0 {1,S} {7,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +7 C u0 {4,S} {8,S} +8 C u0 {7,S} {9,S} +9 C u0 {8,S} +""", + kinetics = None, +) + +entry( + index = 19, + label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C", + group = +""" +1 *2 C u0 {3,S} {4,S} +2 *4 O u0 {5,S} {6,S} +3 *1 F1s u0 {1,S} +4 C u0 {1,S} {7,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +7 C u0 {4,S} {8,S} +8 C u0 {7,S} {9,S} +9 C u0 {8,S} {10,S} +10 C u0 {9,S} +""", + kinetics = None, +) + +entry( + index = 20, + label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C", + group = +""" +1 *2 C u0 r0 {3,S} {4,S} +2 *4 O u0 r0 {5,S} {6,S} +3 *1 F1s u0 r0 {1,S} +4 C u0 r0 {1,S} {7,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +7 C u0 r0 {4,S} {8,S} +8 C u0 r0 {7,S} {9,S} +9 C u0 r0 {8,S} {10,S} +10 C u0 r0 {9,S} {11,S} +11 C u0 r0 {10,S} +""", + kinetics = None, +) + +entry( + index = 21, + label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_N-11R!H->C", + group = +""" +1 *2 C u0 r0 {3,S} {4,S} +2 *4 O u0 r0 {5,S} {6,S} +3 *1 F1s u0 r0 {1,S} +4 C u0 r0 {1,S} {7,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +7 C u0 r0 {4,S} {8,S} +8 C u0 r0 {7,S} {9,S} +9 C u0 r0 {8,S} {10,S} +10 C u0 r0 {9,S} {11,S} +11 F u0 r0 {10,S} +""", + kinetics = None, +) + +entry( + index = 22, + label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_N-10R!H->C", + group = +""" +1 *2 C u0 r0 {3,S} {4,S} +2 *4 O u0 r0 {5,S} {6,S} +3 *1 F1s u0 r0 {1,S} +4 C u0 r0 {1,S} {7,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +7 C u0 r0 {4,S} {8,S} +8 C u0 r0 {7,S} {9,S} +9 C u0 r0 {8,S} {10,S} +10 F u0 r0 {9,S} +""", + kinetics = None, +) + +entry( + index = 23, + label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_N-9R!H->C", + group = +""" +1 *2 C u0 r0 {3,S} {4,S} +2 *4 O u0 r0 {5,S} {6,S} +3 *1 F1s u0 r0 {1,S} +4 C u0 r0 {1,S} {7,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +7 C u0 r0 {4,S} {8,S} +8 C u0 r0 {7,S} {9,S} +9 F u0 r0 {8,S} +""", + kinetics = None, +) + +entry( + index = 24, + label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_N-8R!H->C", + group = +""" +1 *2 C u0 r0 {3,S} {4,S} +2 *4 O u0 r0 {5,S} {6,S} +3 *1 F1s u0 r0 {1,S} +4 C u0 r0 {1,S} {7,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +7 C u0 r0 {4,S} {8,S} +8 F u0 r0 {7,S} +""", + kinetics = None, +) + +entry( + index = 25, + label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_N-7R!H->C", + group = +""" +1 *2 C u0 r0 {3,S} {4,S} +2 *4 O u0 r0 {5,S} {6,S} +3 *1 F1s u0 r0 {1,S} +4 C u0 r0 {1,S} {7,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +7 F u0 r0 {4,S} +""", + kinetics = None, +) + +entry( + index = 26, + label = "Root_N-3F1sH->F1s", + group = +""" +1 *2 C u[0,1,2] {3,S} {4,S} +2 *4 O u0 {5,S} {6,S} +3 *1 H u0 {1,S} +4 R u[0,1,2,3] {1,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 27, + label = "Root_N-3F1sH->F1s_4R->H", + group = +""" +1 *2 C u[0,1,2] {3,S} {4,S} +2 *4 O u0 {5,S} {6,S} +3 *1 H u0 {1,S} +4 H u[0,1,2,3] {1,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 28, + label = "Root_N-3F1sH->F1s_4R->H_Ext-1C-R", + group = +""" +1 *2 C u[0,1,2] {3,S} {4,S} {7,[S,B,D,T,Q]} +2 *4 O u0 {5,S} {6,S} +3 *1 H u0 {1,S} +4 H u[0,1,2,3] {1,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +7 R!H ux {1,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 29, + label = "Root_N-3F1sH->F1s_4R->H_Ext-1C-R_7R!H->C", + group = +""" +1 *2 C u0 {3,S} {4,S} {7,S} +2 *4 O u0 {5,S} {6,S} +3 *1 H u0 {1,S} +4 H u[0,1,2,3] {1,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +7 C ux {1,S} +""", + kinetics = None, +) + +entry( + index = 30, + label = "Root_N-3F1sH->F1s_4R->H_Ext-1C-R_7R!H->C_Ext-7C-R", + group = +""" +1 *2 C u0 r0 {3,S} {4,S} {7,S} +2 *4 O u0 r0 {5,S} {6,S} +3 *1 H u0 {1,S} +4 H u[0,1,2,3] {1,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +7 C ux {1,S} {8,[S,B,D,T,Q]} +8 R!H ux {7,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 31, + label = "Root_N-3F1sH->F1s_4R->H_Ext-1C-R_N-7R!H->C", + group = +""" +1 *2 C u[0,1,2] {3,S} {4,S} {7,[S,B,D,T,Q]} +2 *4 O u0 {5,S} {6,S} +3 *1 H u0 {1,S} +4 H u[0,1,2,3] {1,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +7 [Br,Li,O,F,Si,S,I,P,Cl,N] u0 r0 {1,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 32, + label = "Root_N-3F1sH->F1s_N-4R->H", + group = +""" +1 *2 C u0 {3,S} {4,S} +2 *4 O u0 {5,S} {6,S} +3 *1 H u0 {1,S} +4 C u0 {1,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 33, + label = "Root_N-3F1sH->F1s_N-4R->H_Ext-4CF-R", + group = +""" +1 *2 C u0 r0 {3,S} {4,S} +2 *4 O u0 r0 {5,S} {6,S} +3 *1 H u0 r0 {1,S} +4 C u0 r0 {1,S} {7,[S,B,D,T,Q]} +5 *3 H u0 {2,S} +6 H u0 {2,S} +7 R!H ux {4,[S,B,D,T,Q]} +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: Root_3F1sH->F1s + L3: Root_3F1sH->F1s_4R->F + L4: Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R + L5: Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C + L6: Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C_Ext-7C-R_9R!H->C + L6: Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C_Ext-7C-R_N-9R!H->C + L5: Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_N-7R!H->C + L3: Root_3F1sH->F1s_N-4R->F + L4: Root_3F1sH->F1s_N-4R->F_4CH->H + L5: Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R + L6: Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_7R!H->C + L7: Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_7R!H->C_Ext-7C-R + L6: Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_N-7R!H->C + L4: Root_3F1sH->F1s_N-4R->F_N-4CH->H + L5: Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R + L6: Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C + L7: Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C + L8: Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C + L9: Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C + L10: Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C + L10: Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_N-11R!H->C + L9: Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_N-10R!H->C + L8: Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_N-9R!H->C + L7: Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_N-8R!H->C + L6: Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_N-7R!H->C + L2: Root_N-3F1sH->F1s + L3: Root_N-3F1sH->F1s_4R->H + L4: Root_N-3F1sH->F1s_4R->H_Ext-1C-R + L5: Root_N-3F1sH->F1s_4R->H_Ext-1C-R_7R!H->C + L6: Root_N-3F1sH->F1s_4R->H_Ext-1C-R_7R!H->C_Ext-7C-R + L5: Root_N-3F1sH->F1s_4R->H_Ext-1C-R_N-7R!H->C + L3: Root_N-3F1sH->F1s_N-4R->H + L4: Root_N-3F1sH->F1s_N-4R->H_Ext-4CF-R +""" +) + diff --git a/input/kinetics/families/PFAS_Hydrolysis/rules.py b/input/kinetics/families/PFAS_Hydrolysis/rules.py new file mode 100644 index 0000000000..1d8ca39667 --- /dev/null +++ b/input/kinetics/families/PFAS_Hydrolysis/rules.py @@ -0,0 +1,518 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "PFAS_Hydrolysis/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(6.82721e-14,'m^3/(mol*s)'), n=5.25938, w0=(903929,'J/mol'), E0=(235805,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4646463729602328, var=131.60332055086977, Tref=1000.0, N=21, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 21 training reactions at node Root + Total Standard Deviation in ln(k): 24.165471384934747"""), + rank = 11, + shortDesc = """BM rule fitted to 21 training reactions at node Root +Total Standard Deviation in ln(k): 24.165471384934747""", + longDesc = +""" +BM rule fitted to 21 training reactions at node Root +Total Standard Deviation in ln(k): 24.165471384934747 +""", +) + +entry( + index = 2, + label = "Root_3F1sH->F1s", + kinetics = ArrheniusBM(A=(1.43026e-06,'m^3/(mol*s)'), n=3.12585, w0=(933500,'J/mol'), E0=(217653,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.23400338658700143, var=96.14909818319292, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_3F1sH->F1s',), comment="""BM rule fitted to 15 training reactions at node Root_3F1sH->F1s + Total Standard Deviation in ln(k): 20.245507622975488"""), + rank = 11, + shortDesc = """BM rule fitted to 15 training reactions at node Root_3F1sH->F1s +Total Standard Deviation in ln(k): 20.245507622975488""", + longDesc = +""" +BM rule fitted to 15 training reactions at node Root_3F1sH->F1s +Total Standard Deviation in ln(k): 20.245507622975488 +""", +) + +entry( + index = 3, + label = "Root_N-3F1sH->F1s", + kinetics = ArrheniusBM(A=(7.86483e-18,'m^3/(mol*s)'), n=6.47761, w0=(830000,'J/mol'), E0=(316919,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.647119322044097, var=99.09415561292235, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3F1sH->F1s',), comment="""BM rule fitted to 6 training reactions at node Root_N-3F1sH->F1s + Total Standard Deviation in ln(k): 21.58227325709331"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3F1sH->F1s +Total Standard Deviation in ln(k): 21.58227325709331""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-3F1sH->F1s +Total Standard Deviation in ln(k): 21.58227325709331 +""", +) + +entry( + index = 4, + label = "Root_3F1sH->F1s_4R->F", + kinetics = ArrheniusBM(A=(7.89242e-07,'m^3/(mol*s)'), n=3.21411, w0=(933500,'J/mol'), E0=(305935,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.14236738744733418, var=184.8857697350717, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3F1sH->F1s_4R->F',), comment="""BM rule fitted to 4 training reactions at node Root_3F1sH->F1s_4R->F + Total Standard Deviation in ln(k): 27.61663247716592"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_3F1sH->F1s_4R->F +Total Standard Deviation in ln(k): 27.61663247716592""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_3F1sH->F1s_4R->F +Total Standard Deviation in ln(k): 27.61663247716592 +""", +) + +entry( + index = 5, + label = "Root_3F1sH->F1s_N-4R->F", + kinetics = ArrheniusBM(A=(3.59181e-07,'m^3/(mol*s)'), n=3.2926, w0=(933500,'J/mol'), E0=(183792,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.28430112644983524, var=28.68408588442464, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F',), comment="""BM rule fitted to 11 training reactions at node Root_3F1sH->F1s_N-4R->F + Total Standard Deviation in ln(k): 11.451189536143948"""), + rank = 11, + shortDesc = """BM rule fitted to 11 training reactions at node Root_3F1sH->F1s_N-4R->F +Total Standard Deviation in ln(k): 11.451189536143948""", + longDesc = +""" +BM rule fitted to 11 training reactions at node Root_3F1sH->F1s_N-4R->F +Total Standard Deviation in ln(k): 11.451189536143948 +""", +) + +entry( + index = 6, + label = "Root_N-3F1sH->F1s_4R->H", + kinetics = ArrheniusBM(A=(3.78101e-15,'m^3/(mol*s)'), n=5.78564, w0=(830000,'J/mol'), E0=(360667,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5437450455495092, var=93.72082303415847, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3F1sH->F1s_4R->H',), comment="""BM rule fitted to 4 training reactions at node Root_N-3F1sH->F1s_4R->H + Total Standard Deviation in ln(k): 20.773936749119244"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3F1sH->F1s_4R->H +Total Standard Deviation in ln(k): 20.773936749119244""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-3F1sH->F1s_4R->H +Total Standard Deviation in ln(k): 20.773936749119244 +""", +) + +entry( + index = 7, + label = "Root_N-3F1sH->F1s_N-4R->H", + kinetics = ArrheniusBM(A=(3.27443e-13,'m^3/(mol*s)'), n=5.0012, w0=(830000,'J/mol'), E0=(254455,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.576321192966173, var=0.8032918215985783, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3F1sH->F1s_N-4R->H',), comment="""BM rule fitted to 2 training reactions at node Root_N-3F1sH->F1s_N-4R->H + Total Standard Deviation in ln(k): 3.2448180570772545"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3F1sH->F1s_N-4R->H +Total Standard Deviation in ln(k): 3.2448180570772545""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3F1sH->F1s_N-4R->H +Total Standard Deviation in ln(k): 3.2448180570772545 +""", +) + +entry( + index = 8, + label = "Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R", + kinetics = ArrheniusBM(A=(2.05094e-07,'m^3/(mol*s)'), n=3.44969, w0=(933500,'J/mol'), E0=(350462,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.11189665124220663, var=0.17688268050836667, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 1.1242872706635874"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 1.1242872706635874""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R +Total Standard Deviation in ln(k): 1.1242872706635874 +""", +) + +entry( + index = 9, + label = "Root_3F1sH->F1s_N-4R->F_4CH->H", + kinetics = ArrheniusBM(A=(3.68827e-06,'m^3/(mol*s)'), n=3.1992, w0=(933500,'J/mol'), E0=(232649,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.17573628211819967, var=64.43688148616403, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_4CH->H',), comment="""BM rule fitted to 4 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H + Total Standard Deviation in ln(k): 16.534075445017415"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H +Total Standard Deviation in ln(k): 16.534075445017415""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H +Total Standard Deviation in ln(k): 16.534075445017415 +""", +) + +entry( + index = 10, + label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H", + kinetics = ArrheniusBM(A=(1.75742e-09,'m^3/(mol*s)'), n=3.84234, w0=(933500,'J/mol'), E0=(151485,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3889347793999542, var=2.851040629309004, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H',), comment="""BM rule fitted to 7 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H + Total Standard Deviation in ln(k): 4.362223216320071"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H +Total Standard Deviation in ln(k): 4.362223216320071""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H +Total Standard Deviation in ln(k): 4.362223216320071 +""", +) + +entry( + index = 11, + label = "Root_N-3F1sH->F1s_4R->H_Ext-1C-R", + kinetics = ArrheniusBM(A=(7.2318e-16,'m^3/(mol*s)'), n=5.89861, w0=(830000,'J/mol'), E0=(346478,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5821695507362918, var=167.64807135246494, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3F1sH->F1s_4R->H_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3F1sH->F1s_4R->H_Ext-1C-R + Total Standard Deviation in ln(k): 27.41984353993678"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3F1sH->F1s_4R->H_Ext-1C-R +Total Standard Deviation in ln(k): 27.41984353993678""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-3F1sH->F1s_4R->H_Ext-1C-R +Total Standard Deviation in ln(k): 27.41984353993678 +""", +) + +entry( + index = 12, + label = "Root_N-3F1sH->F1s_N-4R->H_Ext-4CF-R", + kinetics = Arrhenius(A=(2.56e-13,'m^3/(mol*s)'), n=5.03, Ea=(241.31,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3F1sH->F1s_N-4R->H_Ext-4CF-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3F1sH->F1s_N-4R->H_Ext-4CF-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3F1sH->F1s_N-4R->H_Ext-4CF-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3F1sH->F1s_N-4R->H_Ext-4CF-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 13, + label = "Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C", + kinetics = ArrheniusBM(A=(3.75863e-08,'m^3/(mol*s)'), n=3.56448, w0=(933500,'J/mol'), E0=(343333,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.12926701701687893, var=0.5979954658498232, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C + Total Standard Deviation in ln(k): 1.8750564742577962"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C +Total Standard Deviation in ln(k): 1.8750564742577962""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C +Total Standard Deviation in ln(k): 1.8750564742577962 +""", +) + +entry( + index = 14, + label = "Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_N-7R!H->C", + kinetics = Arrhenius(A=(6.1125e-06,'m^3/(mol*s)'), n=3.22, Ea=(360.945,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_N-7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 15, + label = "Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R", + kinetics = ArrheniusBM(A=(3.23701e-06,'m^3/(mol*s)'), n=3.12799, w0=(933500,'J/mol'), E0=(219445,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.19043643492197043, var=109.288690953402, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R + Total Standard Deviation in ln(k): 21.436230898349724"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R +Total Standard Deviation in ln(k): 21.436230898349724""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R +Total Standard Deviation in ln(k): 21.436230898349724 +""", +) + +entry( + index = 16, + label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R", + kinetics = ArrheniusBM(A=(1.63303e-09,'m^3/(mol*s)'), n=3.83601, w0=(933500,'J/mol'), E0=(154183,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.40397587267425245, var=1.4148391152270776, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R',), comment="""BM rule fitted to 6 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R + Total Standard Deviation in ln(k): 3.399587185438597"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R +Total Standard Deviation in ln(k): 3.399587185438597""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R +Total Standard Deviation in ln(k): 3.399587185438597 +""", +) + +entry( + index = 17, + label = "Root_N-3F1sH->F1s_4R->H_Ext-1C-R_7R!H->C", + kinetics = ArrheniusBM(A=(5.62741e-12,'m^3/(mol*s)'), n=4.88187, w0=(830000,'J/mol'), E0=(403251,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.43589851152997405, var=5.184484677090107, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3F1sH->F1s_4R->H_Ext-1C-R_7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3F1sH->F1s_4R->H_Ext-1C-R_7R!H->C + Total Standard Deviation in ln(k): 5.659896606344727"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3F1sH->F1s_4R->H_Ext-1C-R_7R!H->C +Total Standard Deviation in ln(k): 5.659896606344727""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3F1sH->F1s_4R->H_Ext-1C-R_7R!H->C +Total Standard Deviation in ln(k): 5.659896606344727 +""", +) + +entry( + index = 18, + label = "Root_N-3F1sH->F1s_4R->H_Ext-1C-R_N-7R!H->C", + kinetics = Arrhenius(A=(1.6075e-13,'m^3/(mol*s)'), n=5.03, Ea=(244.582,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3F1sH->F1s_4R->H_Ext-1C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3F1sH->F1s_4R->H_Ext-1C-R_N-7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3F1sH->F1s_4R->H_Ext-1C-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3F1sH->F1s_4R->H_Ext-1C-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 19, + label = "Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C_Ext-7C-R_9R!H->C", + kinetics = Arrhenius(A=(5.64167e-09,'m^3/(mol*s)'), n=3.77, Ea=(334.335,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C_Ext-7C-R_9R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C_Ext-7C-R_9R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C_Ext-7C-R_9R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C_Ext-7C-R_9R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 20, + label = "Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C_Ext-7C-R_N-9R!H->C", + kinetics = Arrhenius(A=(2.48333e-07,'m^3/(mol*s)'), n=3.36, Ea=(336.007,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C_Ext-7C-R_N-9R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C_Ext-7C-R_N-9R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C_Ext-7C-R_N-9R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C_Ext-7C-R_N-9R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 21, + label = "Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_7R!H->C", + kinetics = ArrheniusBM(A=(1.48217e-06,'m^3/(mol*s)'), n=3.2847, w0=(933500,'J/mol'), E0=(255143,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1540170364824897, var=1.3921655949535945, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_7R!H->C + Total Standard Deviation in ln(k): 2.752365742891329"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_7R!H->C +Total Standard Deviation in ln(k): 2.752365742891329""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_7R!H->C +Total Standard Deviation in ln(k): 2.752365742891329 +""", +) + +entry( + index = 22, + label = "Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_N-7R!H->C", + kinetics = Arrhenius(A=(4.305e-07,'m^3/(mol*s)'), n=3.26, Ea=(131.108,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_N-7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 23, + label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C", + kinetics = ArrheniusBM(A=(1.42581e-09,'m^3/(mol*s)'), n=3.84875, w0=(933500,'J/mol'), E0=(156339,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4452498067966145, var=1.0625970075483286, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C',), comment="""BM rule fitted to 5 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C + Total Standard Deviation in ln(k): 3.185246058202529"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C +Total Standard Deviation in ln(k): 3.185246058202529""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C +Total Standard Deviation in ln(k): 3.185246058202529 +""", +) + +entry( + index = 24, + label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_N-7R!H->C", + kinetics = Arrhenius(A=(1.285e-08,'m^3/(mol*s)'), n=3.6, Ea=(127.328,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_N-7R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_N-7R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 25, + label = "Root_N-3F1sH->F1s_4R->H_Ext-1C-R_7R!H->C_Ext-7C-R", + kinetics = Arrhenius(A=(1.21667e-12,'m^3/(mol*s)'), n=4.98, Ea=(448.65,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3F1sH->F1s_4R->H_Ext-1C-R_7R!H->C_Ext-7C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3F1sH->F1s_4R->H_Ext-1C-R_7R!H->C_Ext-7C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3F1sH->F1s_4R->H_Ext-1C-R_7R!H->C_Ext-7C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3F1sH->F1s_4R->H_Ext-1C-R_7R!H->C_Ext-7C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 26, + label = "Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_7R!H->C_Ext-7C-R", + kinetics = Arrhenius(A=(7.3e-07,'m^3/(mol*s)'), n=3.33, Ea=(257.047,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_7R!H->C_Ext-7C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_7R!H->C_Ext-7C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_7R!H->C_Ext-7C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_7R!H->C_Ext-7C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 27, + label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C", + kinetics = ArrheniusBM(A=(1.45169e-09,'m^3/(mol*s)'), n=3.84467, w0=(933500,'J/mol'), E0=(158984,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.484123604760289, var=0.5794281111040456, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C + Total Standard Deviation in ln(k): 2.742398825020564"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C +Total Standard Deviation in ln(k): 2.742398825020564""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C +Total Standard Deviation in ln(k): 2.742398825020564 +""", +) + +entry( + index = 28, + label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_N-8R!H->C", + kinetics = Arrhenius(A=(4.615e-09,'m^3/(mol*s)'), n=3.71, Ea=(128.99,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_N-8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 29, + label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C", + kinetics = ArrheniusBM(A=(1.68158e-09,'m^3/(mol*s)'), n=3.82474, w0=(933500,'J/mol'), E0=(161640,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5485726981941433, var=0.16989299674183217, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C + Total Standard Deviation in ln(k): 2.204636633450245"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C +Total Standard Deviation in ln(k): 2.204636633450245""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C +Total Standard Deviation in ln(k): 2.204636633450245 +""", +) + +entry( + index = 30, + label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_N-9R!H->C", + kinetics = Arrhenius(A=(1.335e-09,'m^3/(mol*s)'), n=3.86, Ea=(130.288,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_N-9R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_N-9R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_N-9R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_N-9R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 31, + label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C", + kinetics = ArrheniusBM(A=(1.49518e-09,'m^3/(mol*s)'), n=3.83388, w0=(933500,'J/mol'), E0=(162226,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6737934600289179, var=0.44436773180105216, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C + Total Standard Deviation in ln(k): 3.02932309725572"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C +Total Standard Deviation in ln(k): 3.02932309725572""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C +Total Standard Deviation in ln(k): 3.02932309725572 +""", +) + +entry( + index = 32, + label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_N-10R!H->C", + kinetics = Arrhenius(A=(2.24e-09,'m^3/(mol*s)'), n=3.8, Ea=(138.362,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_N-10R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_N-10R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_N-10R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_N-10R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 33, + label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C", + kinetics = Arrhenius(A=(2.545e-09,'m^3/(mol*s)'), n=3.78, Ea=(140.221,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 34, + label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_N-11R!H->C", + kinetics = Arrhenius(A=(9.35e-10,'m^3/(mol*s)'), n=3.88, Ea=(138.23,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_N-11R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_N-11R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_N-11R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_N-11R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/PFAS_Hydrolysis/training/dictionary.txt b/input/kinetics/families/PFAS_Hydrolysis/training/dictionary.txt new file mode 100644 index 0000000000..bfdb314b39 --- /dev/null +++ b/input/kinetics/families/PFAS_Hydrolysis/training/dictionary.txt @@ -0,0 +1,458 @@ +CF2O +1 *1 F u0 p3 c0 {4,S} +2 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} + +H2O +1 *4 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} + +FH +1 *1 F u0 p3 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} + +CHFO2 +1 F u0 p3 c0 {4,S} +2 *4 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} + +CF4 +1 *1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 F u0 p3 c0 {5,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +CHF3O +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 *4 O u0 p2 c0 {5,S} {6,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} +6 H u0 p0 c0 {4,S} + +C2F4O +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 *1 F u0 p3 c0 {7,S} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 *2 C u0 p0 c0 {4,S} {5,D} {6,S} + +C2HF3O2 +1 F u0 p3 c0 {6,S} +2 F u0 p3 c0 {6,S} +3 F u0 p3 c0 {6,S} +4 *4 O u0 p2 c0 {7,S} {8,S} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} +7 *2 C u0 p0 c0 {4,S} {5,D} {6,S} +8 H u0 p0 c0 {4,S} + +C2F6 +1 *1 F u0 p3 c0 {7,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {8,S} +5 F u0 p3 c0 {8,S} +6 F u0 p3 c0 {8,S} +7 *2 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +8 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} + +C2HF5O +1 F u0 p3 c0 {7,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {8,S} +4 F u0 p3 c0 {8,S} +5 F u0 p3 c0 {8,S} +6 *4 O u0 p2 c0 {7,S} {9,S} +7 *2 C u0 p0 c0 {1,S} {2,S} {6,S} {8,S} +8 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +9 H u0 p0 c0 {6,S} + +C3F6O +1 F u0 p3 c0 {8,S} +2 F u0 p3 c0 {8,S} +3 F u0 p3 c0 {9,S} +4 F u0 p3 c0 {9,S} +5 F u0 p3 c0 {9,S} +6 *1 F u0 p3 c0 {10,S} +7 O u0 p2 c0 {10,D} +8 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +9 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +10 *2 C u0 p0 c0 {6,S} {7,D} {8,S} + +C3HF5O2 +1 F u0 p3 c0 {8,S} +2 F u0 p3 c0 {8,S} +3 F u0 p3 c0 {9,S} +4 F u0 p3 c0 {9,S} +5 F u0 p3 c0 {9,S} +6 *4 O u0 p2 c0 {10,S} {11,S} +7 O u0 p2 c0 {10,D} +8 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +9 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +10 *2 C u0 p0 c0 {6,S} {7,D} {8,S} +11 H u0 p0 c0 {6,S} + +C3F8 +1 F u0 p3 c0 {9,S} +2 F u0 p3 c0 {9,S} +3 *1 F u0 p3 c0 {10,S} +4 F u0 p3 c0 {10,S} +5 F u0 p3 c0 {10,S} +6 F u0 p3 c0 {11,S} +7 F u0 p3 c0 {11,S} +8 F u0 p3 c0 {11,S} +9 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +10 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {9,S} +11 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} + +C3HF7O +1 F u0 p3 c0 {9,S} +2 F u0 p3 c0 {9,S} +3 F u0 p3 c0 {10,S} +4 F u0 p3 c0 {10,S} +5 F u0 p3 c0 {11,S} +6 F u0 p3 c0 {11,S} +7 F u0 p3 c0 {11,S} +8 *4 O u0 p2 c0 {10,S} {12,S} +9 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +10 *2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +11 C u0 p0 c0 {5,S} {6,S} {7,S} {9,S} +12 H u0 p0 c0 {8,S} + +C4F8O +1 F u0 p3 c0 {10,S} +2 F u0 p3 c0 {10,S} +3 F u0 p3 c0 {11,S} +4 F u0 p3 c0 {11,S} +5 F u0 p3 c0 {12,S} +6 F u0 p3 c0 {12,S} +7 F u0 p3 c0 {12,S} +8 *1 F u0 p3 c0 {13,S} +9 O u0 p2 c0 {13,D} +10 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +11 C u0 p0 c0 {3,S} {4,S} {10,S} {13,S} +12 C u0 p0 c0 {5,S} {6,S} {7,S} {10,S} +13 *2 C u0 p0 c0 {8,S} {9,D} {11,S} + +C4HF7O2 +1 F u0 p3 c0 {10,S} +2 F u0 p3 c0 {10,S} +3 F u0 p3 c0 {11,S} +4 F u0 p3 c0 {11,S} +5 F u0 p3 c0 {12,S} +6 F u0 p3 c0 {12,S} +7 F u0 p3 c0 {12,S} +8 *4 O u0 p2 c0 {13,S} {14,S} +9 O u0 p2 c0 {13,D} +10 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +11 C u0 p0 c0 {3,S} {4,S} {10,S} {13,S} +12 C u0 p0 c0 {5,S} {6,S} {7,S} {10,S} +13 *2 C u0 p0 c0 {8,S} {9,D} {11,S} +14 H u0 p0 c0 {8,S} + +CHFO +1 *1 F u0 p3 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +CH2O2 +1 *4 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} + +C2H3FO +1 *1 F u0 p3 c0 {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C2H4O2 +1 *4 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +CH2O +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +H2 +1 *3 H u0 p0 c0 {2,S} +2 *1 H u0 p0 c0 {1,S} + +C2H4O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 H u0 p0 c0 {3,S} + +C3H6O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 H u0 p0 c0 {4,S} + +C3H6O2 +1 *4 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +CH3F +1 *1 F u0 p3 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH4O +1 *4 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +C2H5F +1 *1 F u0 p3 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H6O +1 *4 O u0 p2 c0 {2,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +C3H7F +1 *1 F u0 p3 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C3H8O +1 *4 O u0 p2 c0 {3,S} {12,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +CH4 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +C2H6 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C3H8 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *1 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C5F10O +1 F u0 p3 c0 {12,S} +2 F u0 p3 c0 {12,S} +3 F u0 p3 c0 {13,S} +4 F u0 p3 c0 {13,S} +5 F u0 p3 c0 {14,S} +6 F u0 p3 c0 {14,S} +7 F u0 p3 c0 {15,S} +8 F u0 p3 c0 {15,S} +9 F u0 p3 c0 {15,S} +10 *1 F u0 p3 c0 {16,S} +11 O u0 p2 c0 {16,D} +12 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +13 C u0 p0 c0 {3,S} {4,S} {12,S} {15,S} +14 C u0 p0 c0 {5,S} {6,S} {12,S} {16,S} +15 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +16 *2 C u0 p0 c0 {10,S} {11,D} {14,S} + +C5HF9O2 +1 F u0 p3 c0 {12,S} +2 F u0 p3 c0 {12,S} +3 F u0 p3 c0 {13,S} +4 F u0 p3 c0 {13,S} +5 F u0 p3 c0 {14,S} +6 F u0 p3 c0 {14,S} +7 F u0 p3 c0 {15,S} +8 F u0 p3 c0 {15,S} +9 F u0 p3 c0 {15,S} +10 *4 O u0 p2 c0 {16,S} {17,S} +11 O u0 p2 c0 {16,D} +12 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +13 C u0 p0 c0 {3,S} {4,S} {12,S} {15,S} +14 C u0 p0 c0 {5,S} {6,S} {12,S} {16,S} +15 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +16 *2 C u0 p0 c0 {10,S} {11,D} {14,S} +17 H u0 p0 c0 {10,S} + +C6F12O +1 F u0 p3 c0 {15,S} +2 F u0 p3 c0 {15,S} +3 F u0 p3 c0 {14,S} +4 F u0 p3 c0 {14,S} +5 F u0 p3 c0 {16,S} +6 F u0 p3 c0 {16,S} +7 F u0 p3 c0 {17,S} +8 F u0 p3 c0 {17,S} +9 F u0 p3 c0 {18,S} +10 F u0 p3 c0 {18,S} +11 F u0 p3 c0 {18,S} +12 *1 F u0 p3 c0 {19,S} +13 O u0 p2 c0 {19,D} +14 C u0 p0 c0 {3,S} {4,S} {15,S} {16,S} +15 C u0 p0 c0 {1,S} {2,S} {14,S} {17,S} +16 C u0 p0 c0 {5,S} {6,S} {14,S} {18,S} +17 C u0 p0 c0 {7,S} {8,S} {15,S} {19,S} +18 C u0 p0 c0 {9,S} {10,S} {11,S} {16,S} +19 *2 C u0 p0 c0 {12,S} {13,D} {17,S} + +C6HF11O2 +1 F u0 p3 c0 {15,S} +2 F u0 p3 c0 {15,S} +3 F u0 p3 c0 {14,S} +4 F u0 p3 c0 {14,S} +5 F u0 p3 c0 {16,S} +6 F u0 p3 c0 {16,S} +7 F u0 p3 c0 {17,S} +8 F u0 p3 c0 {17,S} +9 F u0 p3 c0 {18,S} +10 F u0 p3 c0 {18,S} +11 F u0 p3 c0 {18,S} +12 *4 O u0 p2 c0 {19,S} {20,S} +13 O u0 p2 c0 {19,D} +14 C u0 p0 c0 {3,S} {4,S} {15,S} {16,S} +15 C u0 p0 c0 {1,S} {2,S} {14,S} {17,S} +16 C u0 p0 c0 {5,S} {6,S} {14,S} {18,S} +17 C u0 p0 c0 {7,S} {8,S} {15,S} {19,S} +18 C u0 p0 c0 {9,S} {10,S} {11,S} {16,S} +19 *2 C u0 p0 c0 {12,S} {13,D} {17,S} +20 H u0 p0 c0 {12,S} + +C7F14O +1 F u0 p3 c0 {18,S} +2 F u0 p3 c0 {18,S} +3 F u0 p3 c0 {16,S} +4 F u0 p3 c0 {16,S} +5 F u0 p3 c0 {17,S} +6 F u0 p3 c0 {17,S} +7 F u0 p3 c0 {19,S} +8 F u0 p3 c0 {19,S} +9 F u0 p3 c0 {20,S} +10 F u0 p3 c0 {20,S} +11 F u0 p3 c0 {21,S} +12 F u0 p3 c0 {21,S} +13 F u0 p3 c0 {21,S} +14 *1 F u0 p3 c0 {22,S} +15 O u0 p2 c0 {22,D} +16 C u0 p0 c0 {3,S} {4,S} {17,S} {18,S} +17 C u0 p0 c0 {5,S} {6,S} {16,S} {19,S} +18 C u0 p0 c0 {1,S} {2,S} {16,S} {20,S} +19 C u0 p0 c0 {7,S} {8,S} {17,S} {21,S} +20 C u0 p0 c0 {9,S} {10,S} {18,S} {22,S} +21 C u0 p0 c0 {11,S} {12,S} {13,S} {19,S} +22 *2 C u0 p0 c0 {14,S} {15,D} {20,S} + +C7HF13O2 +1 F u0 p3 c0 {18,S} +2 F u0 p3 c0 {18,S} +3 F u0 p3 c0 {16,S} +4 F u0 p3 c0 {16,S} +5 F u0 p3 c0 {17,S} +6 F u0 p3 c0 {17,S} +7 F u0 p3 c0 {19,S} +8 F u0 p3 c0 {19,S} +9 F u0 p3 c0 {20,S} +10 F u0 p3 c0 {20,S} +11 F u0 p3 c0 {21,S} +12 F u0 p3 c0 {21,S} +13 F u0 p3 c0 {21,S} +14 *4 O u0 p2 c0 {22,S} {23,S} +15 O u0 p2 c0 {22,D} +16 C u0 p0 c0 {3,S} {4,S} {17,S} {18,S} +17 C u0 p0 c0 {5,S} {6,S} {16,S} {19,S} +18 C u0 p0 c0 {1,S} {2,S} {16,S} {20,S} +19 C u0 p0 c0 {7,S} {8,S} {17,S} {21,S} +20 C u0 p0 c0 {9,S} {10,S} {18,S} {22,S} +21 C u0 p0 c0 {11,S} {12,S} {13,S} {19,S} +22 *2 C u0 p0 c0 {14,S} {15,D} {20,S} +23 H u0 p0 c0 {14,S} + diff --git a/input/kinetics/families/PFAS_Hydrolysis/training/reactions.py b/input/kinetics/families/PFAS_Hydrolysis/training/reactions.py new file mode 100644 index 0000000000..7e66b6f9d5 --- /dev/null +++ b/input/kinetics/families/PFAS_Hydrolysis/training/reactions.py @@ -0,0 +1,282 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "PFAS_Hydrolysis/training" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 0, + label = "CF2O + H2O <=> FH + CHFO2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.242,'cm^3/(mol*s)'), n=3.33, Ea=(35135.3,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: CF2O+H2O <=> FC(O)OH+HF +""", +) + +entry( + index = 1, + label = "CF4 + H2O <=> FH + CHF3O", + degeneracy = 8.0, + kinetics = Arrhenius(A=(48.9,'cm^3/(mol*s)'), n=3.22, Ea=(86268,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: CF4+H2O <=> CF3OH+HF +""", +) + +entry( + index = 2, + label = "C2F4O + H2O <=> FH + C2HF3O2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0257,'cm^3/(mol*s)'), n=3.6, Ea=(30432.1,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: CF3CFO+H2O <=> CF3C(O)OH+HF +""", +) + +entry( + index = 3, + label = "C2F6 + H2O <=> FH + C2HF5O", + degeneracy = 12.0, + kinetics = Arrhenius(A=(2.98,'cm^3/(mol*s)'), n=3.36, Ea=(80307.6,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: C2F6+H2O <=> C2F5OH+HF +""", +) + +entry( + index = 4, + label = "C3F6O + H2O <=> FH + C3HF5O2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00923,'cm^3/(mol*s)'), n=3.71, Ea=(30829.4,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: C2F5CFO+H2O <=> C2F5C(O)OH+HF +""", +) + +entry( + index = 5, + label = "C3F8 + H2O <=> FH + C3HF7O", + degeneracy = 12.0, + kinetics = Arrhenius(A=(0.0677,'cm^3/(mol*s)'), n=3.77, Ea=(79908.1,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: C3F8+H2O <=> C3F7OH+HF +""", +) + +entry( + index = 6, + label = "C4F8O + H2O <=> FH + C4HF7O2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00267,'cm^3/(mol*s)'), n=3.86, Ea=(31139.6,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: C3F7CFO+H2O <=> C3F7C(O)OH+HF +""", +) + +entry( + index = 7, + label = "CHFO + H2O <=> FH + CH2O2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.861,'cm^3/(mol*s)'), n=3.26, Ea=(31335.5,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: CFHO+H2O <=> HC(O)OH+HF +""", +) + +entry( + index = 8, + label = "C2H3FO + H2O <=> FH + C2H4O2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.68,'cm^3/(mol*s)'), n=3.28, Ea=(30890.2,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: CH3CFO+H2O <=> CH3C(O)OH+HF +""", +) + +entry( + index = 9, + label = "CH2O + H2O <=> H2 + CH2O2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(6.43e-07,'cm^3/(mol*s)'), n=5.03, Ea=(58456.6,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: CH2O+H2O <=> HC(O)OH+H2 +""", +) + +entry( + index = 10, + label = "C2H4O + H2O <=> H2 + C2H4O2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8.54e-07,'cm^3/(mol*s)'), n=4.97, Ea=(58650.2,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: CH3CHO+H2O <=> CH3C(O)OH+H2 +""", +) + +entry( + index = 11, + label = "C3H6O + H2O <=> H2 + C3H6O2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5.12e-07,'cm^3/(mol*s)'), n=5.03, Ea=(57674.4,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: C2H5CHO+H2O <=> C2H5C(O)OH+H2 +""", +) + +entry( + index = 12, + label = "CH3F + H2O <=> FH + CH4O", + degeneracy = 2.0, + kinetics = Arrhenius(A=(10.3,'cm^3/(mol*s)'), n=3.42, Ea=(65515.4,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: CH3F+H2O <=> CH3OH+HF +""", +) + +entry( + index = 13, + label = "C2H5F + H2O <=> FH + C2H6O", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5.99,'cm^3/(mol*s)'), n=3.24, Ea=(61755.8,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: C2H5F+H2O <=> C2H5OH+HF +""", +) + +entry( + index = 14, + label = "C3H7F + H2O <=> FH + C3H8O", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.46,'cm^3/(mol*s)'), n=3.33, Ea=(61435.6,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: C3H7F+H2O <=> C3H7OH+HF +""", +) + +entry( + index = 15, + label = "CH4 + H2O <=> H2 + CH4O", + degeneracy = 8.0, + kinetics = Arrhenius(A=(0.000523,'cm^3/(mol*s)'), n=4.85, Ea=(112002,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: CH4+H2O <=> CH3OH+H2 +""", +) + +entry( + index = 16, + label = "C2H6 + H2O <=> H2 + C2H6O", + degeneracy = 12.0, + kinetics = Arrhenius(A=(0.000297,'cm^3/(mol*s)'), n=4.79, Ea=(107719,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: C2H6+H2O <=> C2H5OH+H2 +""", +) + +entry( + index = 17, + label = "C3H8 + H2O <=> H2 + C3H8O", + degeneracy = 12.0, + kinetics = Arrhenius(A=(1.46e-05,'cm^3/(mol*s)'), n=4.98, Ea=(107230,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: C3H8+H2O <=> C3H7OH+H2 +""", +) + +entry( + index = 18, + label = "C5F10O + H2O <=> FH + C5HF9O2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00448,'cm^3/(mol*s)'), n=3.8, Ea=(33069.2,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: C4F9CFO+H2O <=> C4F9C(O)OH+HF +""", +) + +entry( + index = 19, + label = "C6F12O + H2O <=> FH + C6HF11O2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00187,'cm^3/(mol*s)'), n=3.88, Ea=(33037.8,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: C5F11CFO+H2O <=> C5F11C(O)OH+HF +""", +) + +entry( + index = 20, + label = "C7F14O + H2O <=> FH + C7HF13O2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00509,'cm^3/(mol*s)'), n=3.78, Ea=(33513.6,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: C6F13CFO+H2O <=> C6F13C(O)OH+HF +""", +) + diff --git a/input/kinetics/families/Perfluoroalkene_Formation/groups.py b/input/kinetics/families/Perfluoroalkene_Formation/groups.py new file mode 100644 index 0000000000..7338753471 --- /dev/null +++ b/input/kinetics/families/Perfluoroalkene_Formation/groups.py @@ -0,0 +1,169 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Perfluoroalkene_Formation/groups" +shortDesc = "" +longDesc = """ +R *3F R + | | | +F - *1C - *2C - *4C <=> F - *1C - *3F + *2C = *4C +""" + +template(reactants=["Root"], products=["RCF2", "perfluoroalkene"], ownReverse=False) + +reverse = "reverse_of_perfluoroalkene_formation" +reversible = True + +reactantNum = 1 + +productNum = 2 + +autoGenerated = True + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*2'], + ['BREAK_BOND', '*3', 1, '*4'], + ['CHANGE_BOND', '*2', 1, '*4'], + ['FORM_BOND', '*1', 1, '*3'], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *1 C u[0,1] {2,S} {4,S} {5,[S,D]} +2 *2 C u[0,1,2] {1,S} {3,[S,D]} +3 *4 C u[0,1,2] {2,[S,D]} {6,S} +4 [F1s,H] u0 {1,S} +5 R u[0,1,2,3] {1,[S,D]} +6 *3 [F1s,H] u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_5R->O", + group = +""" +1 *1 C u[0,1] {2,S} {4,S} {5,[S,D]} +2 *2 C u[0,1,2] {1,S} {3,[S,D]} +3 *4 C u[0,1,2] {2,[S,D]} {6,S} +4 [F1s,H] u0 {1,S} +5 O u[0,1,2,3] {1,[S,D]} +6 *3 [F1s,H] u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_5R->O_Ext-2C-R", + group = +""" +1 *1 C u[0,1] {2,S} {4,S} {5,D} +2 *2 C u[0,1,2] {1,S} {3,[S,D]} {7,[S,B,D,T,Q]} +3 *4 C u[0,1,2] {2,[S,D]} {6,S} +4 F1s u0 {1,S} +5 O u[0,1,2,3] {1,D} +6 *3 F1s u0 {3,S} +7 F ux {2,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_5R->O_Ext-2C-R_Ext-3C-R_8R!H->C", + group = +""" +1 *1 C u[0,1] {2,S} {4,S} {5,D} +2 *2 C u[0,1,2] {1,S} {3,[S,D]} {7,[S,B,D,T,Q]} +3 *4 C u[0,1,2] {2,[S,D]} {6,S} {8,S} +4 F1s u0 {1,S} +5 O u[0,1,2,3] {1,D} +6 *3 F1s u0 {3,S} +7 F ux {2,[S,B,D,T,Q]} +8 C u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_5R->O_Ext-2C-R_Ext-3C-R_N-8R!H->C", + group = +""" +1 *1 C u[0,1] {2,S} {4,S} {5,D} +2 *2 C u[0,1,2] {1,S} {3,[S,D]} {7,[S,B,D,T,Q]} +3 *4 C u[0,1,2] {2,[S,D]} {6,S} {8,S} +4 F1s u0 {1,S} +5 O u[0,1,2,3] {1,D} +6 *3 F1s u0 {3,S} +7 F ux {2,[S,B,D,T,Q]} +8 F u0 r0 {3,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Root_5R->O_Ext-3C-R", + group = +""" +1 *1 C u[0,1] {2,S} {4,S} {5,[S,D]} +2 *2 C u[0,1,2] {1,S} {3,[S,D]} +3 *4 C u[0,1,2] {2,[S,D]} {6,S} {7,[S,B,D,T,Q]} +4 H u0 {1,S} +5 O u[0,1,2,3] {1,[S,D]} +6 *3 H u0 {3,S} +7 R!H ux {3,[S,B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 6, + label = "Root_N-5R->O", + group = +""" +1 *1 C u[0,1] {2,S} {4,S} {5,S} +2 *2 C u[0,1,2] {1,S} {3,[S,D]} +3 *4 C u[0,1,2] {2,[S,D]} {6,S} +4 [F1s,H] u0 {1,S} +5 [C,Si,S,F,I,H,P,Cl,Br,N,Li] u[0,1,2,3] {1,S} +6 *3 [F1s,H] u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "Root_N-5R->O_Ext-1C-R", + group = +""" +1 *1 C u[0,1] {2,S} {4,S} {5,S} {7,[S,B,D,T,Q]} +2 *2 C u[0,1,2] {1,S} {3,[S,D]} +3 *4 C u[0,1,2] {2,[S,D]} {6,S} +4 [F1s,H] u0 {1,S} +5 [C,Si,S,F,I,H,P,Cl,Br,N,Li] u[0,1,2,3] {1,S} +6 *3 [F1s,H] u0 {3,S} +7 R!H ux {1,[S,B,D,T,Q]} +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: Root_5R->O + L3: Root_5R->O_Ext-2C-R + L4: Root_5R->O_Ext-2C-R_Ext-3C-R_8R!H->C + L4: Root_5R->O_Ext-2C-R_Ext-3C-R_N-8R!H->C + L3: Root_5R->O_Ext-3C-R + L2: Root_N-5R->O + L3: Root_N-5R->O_Ext-1C-R +""" +) + diff --git a/input/kinetics/families/Perfluoroalkene_Formation/rules.py b/input/kinetics/families/Perfluoroalkene_Formation/rules.py new file mode 100644 index 0000000000..06c1308bed --- /dev/null +++ b/input/kinetics/families/Perfluoroalkene_Formation/rules.py @@ -0,0 +1,128 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Perfluoroalkene_Formation/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(1.41151,'s^-1'), n=3.62449, w0=(749000,'J/mol'), E0=(309003,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4240079800651651, var=138.50012568630504, Tref=1000.0, N=6, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 6 training reactions at node Root + Total Standard Deviation in ln(k): 24.658287223233753"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root +Total Standard Deviation in ln(k): 24.658287223233753""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root +Total Standard Deviation in ln(k): 24.658287223233753 +""", +) + +entry( + index = 2, + label = "Root_5R->O", + kinetics = ArrheniusBM(A=(5.56366e+07,'s^-1'), n=1.15082, w0=(749000,'J/mol'), E0=(261346,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4484928866972968, var=16.456785477863004, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_5R->O',), comment="""BM rule fitted to 4 training reactions at node Root_5R->O + Total Standard Deviation in ln(k): 9.259468070525168"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_5R->O +Total Standard Deviation in ln(k): 9.259468070525168""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_5R->O +Total Standard Deviation in ln(k): 9.259468070525168 +""", +) + +entry( + index = 3, + label = "Root_N-5R->O", + kinetics = ArrheniusBM(A=(7.80392e-17,'s^-1'), n=8.87726, w0=(749000,'J/mol'), E0=(401157,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.34334158844297824, var=62.26264735557078, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-5R->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-5R->O + Total Standard Deviation in ln(k): 16.681366976912084"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-5R->O +Total Standard Deviation in ln(k): 16.681366976912084""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-5R->O +Total Standard Deviation in ln(k): 16.681366976912084 +""", +) + +entry( + index = 4, + label = "Root_5R->O_Ext-2C-R", + kinetics = ArrheniusBM(A=(2.24388e+11,'s^-1'), n=0.12185, w0=(786000,'J/mol'), E0=(284263,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5717287601531954, var=61.314256936671654, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_5R->O_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_5R->O_Ext-2C-R + Total Standard Deviation in ln(k): 17.134265838662348"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_5R->O_Ext-2C-R +Total Standard Deviation in ln(k): 17.134265838662348""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_5R->O_Ext-2C-R +Total Standard Deviation in ln(k): 17.134265838662348 +""", +) + +entry( + index = 5, + label = "Root_5R->O_Ext-3C-R", + kinetics = Arrhenius(A=(206500,'s^-1'), n=1.73, Ea=(292.703,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_5R->O_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_5R->O_Ext-3C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_5R->O_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_5R->O_Ext-3C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 6, + label = "Root_N-5R->O_Ext-1C-R", + kinetics = Arrhenius(A=(6.33333e+09,'s^-1'), n=1.49, Ea=(574.237,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-5R->O_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-5R->O_Ext-1C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-5R->O_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-5R->O_Ext-1C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 7, + label = "Root_5R->O_Ext-2C-R_Ext-3C-R_8R!H->C", + kinetics = Arrhenius(A=(1.23e+06,'s^-1'), n=1.56, Ea=(338.205,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_5R->O_Ext-2C-R_Ext-3C-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_5R->O_Ext-2C-R_Ext-3C-R_8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_5R->O_Ext-2C-R_Ext-3C-R_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_5R->O_Ext-2C-R_Ext-3C-R_8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 8, + label = "Root_5R->O_Ext-2C-R_Ext-3C-R_N-8R!H->C", + kinetics = Arrhenius(A=(6.23333e+07,'s^-1'), n=1.21, Ea=(343.422,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_5R->O_Ext-2C-R_Ext-3C-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_5R->O_Ext-2C-R_Ext-3C-R_N-8R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_5R->O_Ext-2C-R_Ext-3C-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_5R->O_Ext-2C-R_Ext-3C-R_N-8R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/Perfluoroalkene_Formation/training/dictionary.txt b/input/kinetics/families/Perfluoroalkene_Formation/training/dictionary.txt new file mode 100644 index 0000000000..3de5ede3a3 --- /dev/null +++ b/input/kinetics/families/Perfluoroalkene_Formation/training/dictionary.txt @@ -0,0 +1,144 @@ +C3F8 +1 F u0 p3 c0 {9,S} +2 F u0 p3 c0 {9,S} +3 F u0 p3 c0 {10,S} +4 F u0 p3 c0 {10,S} +5 F u0 p3 c0 {10,S} +6 *3 F u0 p3 c0 {11,S} +7 F u0 p3 c0 {11,S} +8 F u0 p3 c0 {11,S} +9 *2 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +10 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {9,S} +11 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} + +CF4 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {5,S} +4 *3 F u0 p3 c0 {5,S} +5 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {4,S} + +C2F4 +1 F u0 p3 c0 {5,S} +2 F u0 p3 c0 {5,S} +3 F u0 p3 c0 {6,S} +4 F u0 p3 c0 {6,S} +5 *4 C u0 p0 c0 {1,S} {2,S} {6,D} +6 *2 C u0 p0 c0 {3,S} {4,S} {5,D} + +C3F6O +1 F u0 p3 c0 {8,S} +2 F u0 p3 c0 {8,S} +3 *3 F u0 p3 c0 {9,S} +4 F u0 p3 c0 {9,S} +5 F u0 p3 c0 {9,S} +6 F u0 p3 c0 {10,S} +7 O u0 p2 c0 {10,D} +8 *2 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +9 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +10 *1 C u0 p0 c0 {6,S} {7,D} {8,S} + +CF2O +1 F u0 p3 c0 {4,S} +2 *3 F u0 p3 c0 {4,S} +3 O u0 p2 c0 {4,D} +4 *1 C u0 p0 c0 {1,S} {2,S} {3,D} + +C4F8O +1 *3 F u0 p3 c0 {10,S} +2 F u0 p3 c0 {10,S} +3 F u0 p3 c0 {11,S} +4 F u0 p3 c0 {11,S} +5 F u0 p3 c0 {12,S} +6 F u0 p3 c0 {12,S} +7 F u0 p3 c0 {12,S} +8 F u0 p3 c0 {13,S} +9 O u0 p2 c0 {13,D} +10 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +11 *2 C u0 p0 c0 {3,S} {4,S} {10,S} {13,S} +12 C u0 p0 c0 {5,S} {6,S} {7,S} {10,S} +13 *1 C u0 p0 c0 {8,S} {9,D} {11,S} + +C3F6 +1 F u0 p3 c0 {7,S} +2 F u0 p3 c0 {7,S} +3 F u0 p3 c0 {7,S} +4 F u0 p3 c0 {8,S} +5 F u0 p3 c0 {9,S} +6 F u0 p3 c0 {9,S} +7 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +8 *4 C u0 p0 c0 {4,S} {7,S} {9,D} +9 *2 C u0 p0 c0 {5,S} {6,S} {8,D} + +C3H8 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CH4 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} + +C2H4 +1 *4 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C3H6O +1 O u0 p2 c0 {4,D} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +CH2O +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} + +C4H8O +1 O u0 p2 c0 {5,D} +2 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {1,D} {3,S} {13,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +C3H6 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/families/Perfluoroalkene_Formation/training/reactions.py b/input/kinetics/families/Perfluoroalkene_Formation/training/reactions.py new file mode 100644 index 0000000000..3b2655c8a9 --- /dev/null +++ b/input/kinetics/families/Perfluoroalkene_Formation/training/reactions.py @@ -0,0 +1,87 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Perfluoroalkene_Formation/training" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 0, + label = "C3F8 <=> CF4 + C2F4", + degeneracy = 6.0, + kinetics = Arrhenius(A=(3.8e+10,'s^-1'), n=1.49, Ea=(137246,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/Perfluoroalkene_Formation/ +Original entry: C3F8 <=> CF2CF2+CF4 +""", +) + +entry( + index = 1, + label = "C3F6O <=> CF2O + C2F4", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.87e+08,'s^-1'), n=1.21, Ea=(82079.9,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/Perfluoroalkene_Formation/ +Original entry: C2F5CFO <=> CF2CF2+CF2O +""", +) + +entry( + index = 2, + label = "C4F8O <=> CF2O + C3F6", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.46e+06,'s^-1'), n=1.56, Ea=(80833,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/Perfluoroalkene_Formation/ +Original entry: C3F7CFO <=> CF3CFCF2+CF2O +""", +) + +entry( + index = 3, + label = "C3H8 <=> CH4 + C2H4", + degeneracy = 6.0, + kinetics = Arrhenius(A=(5.72e-35,'s^-1'), n=14.26, Ea=(87732.9,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/Perfluoroalkene_Formation/ +Original entry: C3H8 <=> CH2CH2+CH4 +""", +) + +entry( + index = 4, + label = "C3H6O <=> CH2O + C2H4", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1570,'s^-1'), n=2.7, Ea=(76386.5,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/Perfluoroalkene_Formation/ +Original entry: C2H5CHO <=> CH2O+CH2CH2 +""", +) + +entry( + index = 5, + label = "C4H8O <=> CH2O + C3H6", + degeneracy = 2.0, + kinetics = Arrhenius(A=(413000,'s^-1'), n=1.73, Ea=(69957.8,'cal/mol'), T0=(1,'K')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/Perfluoroalkene_Formation/ +Original entry: C3H7CHO <=> CH2O+CH3CHCH2 +""", +) + From 3358540d13e9c0378f9f5e25298ee36021e2edf0 Mon Sep 17 00:00:00 2001 From: Nora Khalil Date: Mon, 20 Oct 2025 13:45:30 -0400 Subject: [PATCH 2/4] retraining PFAS_Hydrolysis with newest data from Caroline, sent over DM on slack on 4/23/2025. Retraining conducted with RMG-Py commit 4e6853fa780c050d951546c9626afc16c9e5d854 on halocarbons_rebased_cherry_picked_arkane_input RMG-Py branch --- .../families/PFAS_Hydrolysis/groups.py | 4 +- .../families/PFAS_Hydrolysis/rules.py | 188 +++++++++--------- .../PFAS_Hydrolysis/training/dictionary.txt | 26 +-- .../PFAS_Hydrolysis/training/reactions.py | 69 ++++--- 4 files changed, 143 insertions(+), 144 deletions(-) diff --git a/input/kinetics/families/PFAS_Hydrolysis/groups.py b/input/kinetics/families/PFAS_Hydrolysis/groups.py index 1fcade6ca3..d0f60c90fa 100644 --- a/input/kinetics/families/PFAS_Hydrolysis/groups.py +++ b/input/kinetics/families/PFAS_Hydrolysis/groups.py @@ -251,7 +251,7 @@ 4 H u0 r0 {1,S} 5 *3 H u0 {2,S} 6 H u0 {2,S} -7 [Br,Li,O,F,Si,S,I,P,Cl,N] u0 r0 {1,[S,B,D,T,Q]} +7 [S,Li,N,P,F,O,I,Cl,Br,Si] u0 r0 {1,[S,B,D,T,Q]} """, kinetics = None, ) @@ -557,7 +557,7 @@ 4 H u[0,1,2,3] {1,S} 5 *3 H u0 {2,S} 6 H u0 {2,S} -7 [Br,Li,O,F,Si,S,I,P,Cl,N] u0 r0 {1,[S,B,D,T,Q]} +7 [S,Li,N,P,F,O,I,Cl,Br,Si] u0 r0 {1,[S,B,D,T,Q]} """, kinetics = None, ) diff --git a/input/kinetics/families/PFAS_Hydrolysis/rules.py b/input/kinetics/families/PFAS_Hydrolysis/rules.py index 1d8ca39667..94532604d2 100644 --- a/input/kinetics/families/PFAS_Hydrolysis/rules.py +++ b/input/kinetics/families/PFAS_Hydrolysis/rules.py @@ -9,172 +9,172 @@ entry( index = 1, label = "Root", - kinetics = ArrheniusBM(A=(6.82721e-14,'m^3/(mol*s)'), n=5.25938, w0=(903929,'J/mol'), E0=(235805,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4646463729602328, var=131.60332055086977, Tref=1000.0, N=21, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 21 training reactions at node Root - Total Standard Deviation in ln(k): 24.165471384934747"""), + kinetics = ArrheniusBM(A=(8.5902e-14,'m^3/(mol*s)'), n=5.2654, w0=(903.929,'kJ/mol'), E0=(235.457,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4675676974820811, var=137.2966267481057, Tref=1000.0, N=21, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 21 training reactions at node Root + Total Standard Deviation in ln(k): 24.66500448868329"""), rank = 11, shortDesc = """BM rule fitted to 21 training reactions at node Root -Total Standard Deviation in ln(k): 24.165471384934747""", +Total Standard Deviation in ln(k): 24.66500448868329""", longDesc = """ BM rule fitted to 21 training reactions at node Root -Total Standard Deviation in ln(k): 24.165471384934747 +Total Standard Deviation in ln(k): 24.66500448868329 """, ) entry( index = 2, label = "Root_3F1sH->F1s", - kinetics = ArrheniusBM(A=(1.43026e-06,'m^3/(mol*s)'), n=3.12585, w0=(933500,'J/mol'), E0=(217653,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.23400338658700143, var=96.14909818319292, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_3F1sH->F1s',), comment="""BM rule fitted to 15 training reactions at node Root_3F1sH->F1s - Total Standard Deviation in ln(k): 20.245507622975488"""), + kinetics = ArrheniusBM(A=(2.6452e-06,'m^3/(mol*s)'), n=3.08631, w0=(933.5,'kJ/mol'), E0=(217.572,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.23273174372951383, var=101.58475236825463, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_3F1sH->F1s',), comment="""BM rule fitted to 15 training reactions at node Root_3F1sH->F1s + Total Standard Deviation in ln(k): 20.790329923411573"""), rank = 11, shortDesc = """BM rule fitted to 15 training reactions at node Root_3F1sH->F1s -Total Standard Deviation in ln(k): 20.245507622975488""", +Total Standard Deviation in ln(k): 20.790329923411573""", longDesc = """ BM rule fitted to 15 training reactions at node Root_3F1sH->F1s -Total Standard Deviation in ln(k): 20.245507622975488 +Total Standard Deviation in ln(k): 20.790329923411573 """, ) entry( index = 3, label = "Root_N-3F1sH->F1s", - kinetics = ArrheniusBM(A=(7.86483e-18,'m^3/(mol*s)'), n=6.47761, w0=(830000,'J/mol'), E0=(316919,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.647119322044097, var=99.09415561292235, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3F1sH->F1s',), comment="""BM rule fitted to 6 training reactions at node Root_N-3F1sH->F1s - Total Standard Deviation in ln(k): 21.58227325709331"""), + kinetics = ArrheniusBM(A=(6.60079e-18,'m^3/(mol*s)'), n=6.52811, w0=(830,'kJ/mol'), E0=(316.502,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6540807586985928, var=105.52449573640949, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3F1sH->F1s',), comment="""BM rule fitted to 6 training reactions at node Root_N-3F1sH->F1s + Total Standard Deviation in ln(k): 22.23708344277036"""), rank = 11, shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3F1sH->F1s -Total Standard Deviation in ln(k): 21.58227325709331""", +Total Standard Deviation in ln(k): 22.23708344277036""", longDesc = """ BM rule fitted to 6 training reactions at node Root_N-3F1sH->F1s -Total Standard Deviation in ln(k): 21.58227325709331 +Total Standard Deviation in ln(k): 22.23708344277036 """, ) entry( index = 4, label = "Root_3F1sH->F1s_4R->F", - kinetics = ArrheniusBM(A=(7.89242e-07,'m^3/(mol*s)'), n=3.21411, w0=(933500,'J/mol'), E0=(305935,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.14236738744733418, var=184.8857697350717, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3F1sH->F1s_4R->F',), comment="""BM rule fitted to 4 training reactions at node Root_3F1sH->F1s_4R->F - Total Standard Deviation in ln(k): 27.61663247716592"""), + kinetics = ArrheniusBM(A=(7.71485e-07,'m^3/(mol*s)'), n=3.20931, w0=(933.5,'kJ/mol'), E0=(306.033,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1446442755937482, var=180.17417274195515, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3F1sH->F1s_4R->F',), comment="""BM rule fitted to 4 training reactions at node Root_3F1sH->F1s_4R->F + Total Standard Deviation in ln(k): 27.272780946600292"""), rank = 11, shortDesc = """BM rule fitted to 4 training reactions at node Root_3F1sH->F1s_4R->F -Total Standard Deviation in ln(k): 27.61663247716592""", +Total Standard Deviation in ln(k): 27.272780946600292""", longDesc = """ BM rule fitted to 4 training reactions at node Root_3F1sH->F1s_4R->F -Total Standard Deviation in ln(k): 27.61663247716592 +Total Standard Deviation in ln(k): 27.272780946600292 """, ) entry( index = 5, label = "Root_3F1sH->F1s_N-4R->F", - kinetics = ArrheniusBM(A=(3.59181e-07,'m^3/(mol*s)'), n=3.2926, w0=(933500,'J/mol'), E0=(183792,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.28430112644983524, var=28.68408588442464, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F',), comment="""BM rule fitted to 11 training reactions at node Root_3F1sH->F1s_N-4R->F - Total Standard Deviation in ln(k): 11.451189536143948"""), + kinetics = ArrheniusBM(A=(8.6744e-07,'m^3/(mol*s)'), n=3.23607, w0=(933.5,'kJ/mol'), E0=(183.683,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.2813344286958862, var=31.685368216658638, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F',), comment="""BM rule fitted to 11 training reactions at node Root_3F1sH->F1s_N-4R->F + Total Standard Deviation in ln(k): 11.991475599318733"""), rank = 11, shortDesc = """BM rule fitted to 11 training reactions at node Root_3F1sH->F1s_N-4R->F -Total Standard Deviation in ln(k): 11.451189536143948""", +Total Standard Deviation in ln(k): 11.991475599318733""", longDesc = """ BM rule fitted to 11 training reactions at node Root_3F1sH->F1s_N-4R->F -Total Standard Deviation in ln(k): 11.451189536143948 +Total Standard Deviation in ln(k): 11.991475599318733 """, ) entry( index = 6, label = "Root_N-3F1sH->F1s_4R->H", - kinetics = ArrheniusBM(A=(3.78101e-15,'m^3/(mol*s)'), n=5.78564, w0=(830000,'J/mol'), E0=(360667,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5437450455495092, var=93.72082303415847, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3F1sH->F1s_4R->H',), comment="""BM rule fitted to 4 training reactions at node Root_N-3F1sH->F1s_4R->H - Total Standard Deviation in ln(k): 20.773936749119244"""), + kinetics = ArrheniusBM(A=(3.78472e-15,'m^3/(mol*s)'), n=5.78552, w0=(830,'kJ/mol'), E0=(360.69,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5459315819807791, var=93.70769150978725, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3F1sH->F1s_4R->H',), comment="""BM rule fitted to 4 training reactions at node Root_N-3F1sH->F1s_4R->H + Total Standard Deviation in ln(k): 20.77807087112411"""), rank = 11, shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3F1sH->F1s_4R->H -Total Standard Deviation in ln(k): 20.773936749119244""", +Total Standard Deviation in ln(k): 20.77807087112411""", longDesc = """ BM rule fitted to 4 training reactions at node Root_N-3F1sH->F1s_4R->H -Total Standard Deviation in ln(k): 20.773936749119244 +Total Standard Deviation in ln(k): 20.77807087112411 """, ) entry( index = 7, label = "Root_N-3F1sH->F1s_N-4R->H", - kinetics = ArrheniusBM(A=(3.27443e-13,'m^3/(mol*s)'), n=5.0012, w0=(830000,'J/mol'), E0=(254455,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.576321192966173, var=0.8032918215985783, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3F1sH->F1s_N-4R->H',), comment="""BM rule fitted to 2 training reactions at node Root_N-3F1sH->F1s_N-4R->H - Total Standard Deviation in ln(k): 3.2448180570772545"""), + kinetics = ArrheniusBM(A=(6.54043e-13,'m^3/(mol*s)'), n=5.00119, w0=(830,'kJ/mol'), E0=(254.469,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5763211929661782, var=0.790455027100245, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3F1sH->F1s_N-4R->H',), comment="""BM rule fitted to 2 training reactions at node Root_N-3F1sH->F1s_N-4R->H + Total Standard Deviation in ln(k): 3.230403794381119"""), rank = 11, shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3F1sH->F1s_N-4R->H -Total Standard Deviation in ln(k): 3.2448180570772545""", +Total Standard Deviation in ln(k): 3.230403794381119""", longDesc = """ BM rule fitted to 2 training reactions at node Root_N-3F1sH->F1s_N-4R->H -Total Standard Deviation in ln(k): 3.2448180570772545 +Total Standard Deviation in ln(k): 3.230403794381119 """, ) entry( index = 8, label = "Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R", - kinetics = ArrheniusBM(A=(2.05094e-07,'m^3/(mol*s)'), n=3.44969, w0=(933500,'J/mol'), E0=(350462,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.11189665124220663, var=0.17688268050836667, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R - Total Standard Deviation in ln(k): 1.1242872706635874"""), + kinetics = ArrheniusBM(A=(2.05093e-07,'m^3/(mol*s)'), n=3.44969, w0=(933.5,'kJ/mol'), E0=(350.482,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.11424387202949775, var=0.1768706059348355, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R + Total Standard Deviation in ln(k): 1.1301560321351751"""), rank = 11, shortDesc = """BM rule fitted to 3 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 1.1242872706635874""", +Total Standard Deviation in ln(k): 1.1301560321351751""", longDesc = """ BM rule fitted to 3 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R -Total Standard Deviation in ln(k): 1.1242872706635874 +Total Standard Deviation in ln(k): 1.1301560321351751 """, ) entry( index = 9, label = "Root_3F1sH->F1s_N-4R->F_4CH->H", - kinetics = ArrheniusBM(A=(3.68827e-06,'m^3/(mol*s)'), n=3.1992, w0=(933500,'J/mol'), E0=(232649,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.17573628211819967, var=64.43688148616403, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_4CH->H',), comment="""BM rule fitted to 4 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H - Total Standard Deviation in ln(k): 16.534075445017415"""), + kinetics = ArrheniusBM(A=(3.68764e-06,'m^3/(mol*s)'), n=3.19922, w0=(933.5,'kJ/mol'), E0=(232.662,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.17731766390938972, var=64.43917235273025, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_4CH->H',), comment="""BM rule fitted to 4 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H + Total Standard Deviation in ln(k): 16.538334825136843"""), rank = 11, shortDesc = """BM rule fitted to 4 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H -Total Standard Deviation in ln(k): 16.534075445017415""", +Total Standard Deviation in ln(k): 16.538334825136843""", longDesc = """ BM rule fitted to 4 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H -Total Standard Deviation in ln(k): 16.534075445017415 +Total Standard Deviation in ln(k): 16.538334825136843 """, ) entry( index = 10, label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H", - kinetics = ArrheniusBM(A=(1.75742e-09,'m^3/(mol*s)'), n=3.84234, w0=(933500,'J/mol'), E0=(151485,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3889347793999542, var=2.851040629309004, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H',), comment="""BM rule fitted to 7 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H - Total Standard Deviation in ln(k): 4.362223216320071"""), + kinetics = ArrheniusBM(A=(5.11379e-09,'m^3/(mol*s)'), n=3.793, w0=(933.5,'kJ/mol'), E0=(150.965,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.38701340086156155, var=1.9746354937105428, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H',), comment="""BM rule fitted to 7 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H + Total Standard Deviation in ln(k): 3.7894837734489606"""), rank = 11, shortDesc = """BM rule fitted to 7 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H -Total Standard Deviation in ln(k): 4.362223216320071""", +Total Standard Deviation in ln(k): 3.7894837734489606""", longDesc = """ BM rule fitted to 7 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H -Total Standard Deviation in ln(k): 4.362223216320071 +Total Standard Deviation in ln(k): 3.7894837734489606 """, ) entry( index = 11, label = "Root_N-3F1sH->F1s_4R->H_Ext-1C-R", - kinetics = ArrheniusBM(A=(7.2318e-16,'m^3/(mol*s)'), n=5.89861, w0=(830000,'J/mol'), E0=(346478,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5821695507362918, var=167.64807135246494, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3F1sH->F1s_4R->H_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3F1sH->F1s_4R->H_Ext-1C-R - Total Standard Deviation in ln(k): 27.41984353993678"""), + kinetics = ArrheniusBM(A=(7.24258e-16,'m^3/(mol*s)'), n=5.89843, w0=(830,'kJ/mol'), E0=(346.501,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5842609148593002, var=167.6413254901238, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3F1sH->F1s_4R->H_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-3F1sH->F1s_4R->H_Ext-1C-R + Total Standard Deviation in ln(k): 27.42457598435601"""), rank = 11, shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3F1sH->F1s_4R->H_Ext-1C-R -Total Standard Deviation in ln(k): 27.41984353993678""", +Total Standard Deviation in ln(k): 27.42457598435601""", longDesc = """ BM rule fitted to 3 training reactions at node Root_N-3F1sH->F1s_4R->H_Ext-1C-R -Total Standard Deviation in ln(k): 27.41984353993678 +Total Standard Deviation in ln(k): 27.42457598435601 """, ) entry( index = 12, label = "Root_N-3F1sH->F1s_N-4R->H_Ext-4CF-R", - kinetics = Arrhenius(A=(2.56e-13,'m^3/(mol*s)'), n=5.03, Ea=(241.31,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3F1sH->F1s_N-4R->H_Ext-4CF-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3F1sH->F1s_N-4R->H_Ext-4CF-R + kinetics = ArrheniusBM(A=(5.1e-13,'m^3/(mol*s)'), n=5.03, w0=(830,'kJ/mol'), E0=(251.73,'kJ/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3F1sH->F1s_N-4R->H_Ext-4CF-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3F1sH->F1s_N-4R->H_Ext-4CF-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3F1sH->F1s_N-4R->H_Ext-4CF-R @@ -189,22 +189,22 @@ entry( index = 13, label = "Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C", - kinetics = ArrheniusBM(A=(3.75863e-08,'m^3/(mol*s)'), n=3.56448, w0=(933500,'J/mol'), E0=(343333,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.12926701701687893, var=0.5979954658498232, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C - Total Standard Deviation in ln(k): 1.8750564742577962"""), + kinetics = ArrheniusBM(A=(3.75863e-08,'m^3/(mol*s)'), n=3.56448, w0=(933.5,'kJ/mol'), E0=(343.352,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.129267017016879, var=0.5979954658498282, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C + Total Standard Deviation in ln(k): 1.8750564742578033"""), rank = 11, shortDesc = """BM rule fitted to 2 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C -Total Standard Deviation in ln(k): 1.8750564742577962""", +Total Standard Deviation in ln(k): 1.8750564742578033""", longDesc = """ BM rule fitted to 2 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C -Total Standard Deviation in ln(k): 1.8750564742577962 +Total Standard Deviation in ln(k): 1.8750564742578033 """, ) entry( index = 14, label = "Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_N-7R!H->C", - kinetics = Arrhenius(A=(6.1125e-06,'m^3/(mol*s)'), n=3.22, Ea=(360.945,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_N-7R!H->C + kinetics = ArrheniusBM(A=(6.1125e-06,'m^3/(mol*s)'), n=3.22, w0=(933.5,'kJ/mol'), E0=(364.742,'kJ/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_N-7R!H->C @@ -219,52 +219,52 @@ entry( index = 15, label = "Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R", - kinetics = ArrheniusBM(A=(3.23701e-06,'m^3/(mol*s)'), n=3.12799, w0=(933500,'J/mol'), E0=(219445,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.19043643492197043, var=109.288690953402, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R - Total Standard Deviation in ln(k): 21.436230898349724"""), + kinetics = ArrheniusBM(A=(3.23564e-06,'m^3/(mol*s)'), n=3.12804, w0=(933.5,'kJ/mol'), E0=(219.457,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.19191634919541212, var=109.29373017240566, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R',), comment="""BM rule fitted to 3 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R + Total Standard Deviation in ln(k): 21.440432443304008"""), rank = 11, shortDesc = """BM rule fitted to 3 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R -Total Standard Deviation in ln(k): 21.436230898349724""", +Total Standard Deviation in ln(k): 21.440432443304008""", longDesc = """ BM rule fitted to 3 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R -Total Standard Deviation in ln(k): 21.436230898349724 +Total Standard Deviation in ln(k): 21.440432443304008 """, ) entry( index = 16, label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R", - kinetics = ArrheniusBM(A=(1.63303e-09,'m^3/(mol*s)'), n=3.83601, w0=(933500,'J/mol'), E0=(154183,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.40397587267425245, var=1.4148391152270776, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R',), comment="""BM rule fitted to 6 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R - Total Standard Deviation in ln(k): 3.399587185438597"""), + kinetics = ArrheniusBM(A=(4.90021e-09,'m^3/(mol*s)'), n=3.7824, w0=(933.5,'kJ/mol'), E0=(153.541,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4019630205228908, var=0.45562059285080025, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R',), comment="""BM rule fitted to 6 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R + Total Standard Deviation in ln(k): 2.3631469706545816"""), rank = 11, shortDesc = """BM rule fitted to 6 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R -Total Standard Deviation in ln(k): 3.399587185438597""", +Total Standard Deviation in ln(k): 2.3631469706545816""", longDesc = """ BM rule fitted to 6 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R -Total Standard Deviation in ln(k): 3.399587185438597 +Total Standard Deviation in ln(k): 2.3631469706545816 """, ) entry( index = 17, label = "Root_N-3F1sH->F1s_4R->H_Ext-1C-R_7R!H->C", - kinetics = ArrheniusBM(A=(5.62741e-12,'m^3/(mol*s)'), n=4.88187, w0=(830000,'J/mol'), E0=(403251,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.43589851152997405, var=5.184484677090107, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3F1sH->F1s_4R->H_Ext-1C-R_7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3F1sH->F1s_4R->H_Ext-1C-R_7R!H->C - Total Standard Deviation in ln(k): 5.659896606344727"""), + kinetics = ArrheniusBM(A=(5.62424e-12,'m^3/(mol*s)'), n=4.88194, w0=(854.347,'kJ/mol'), E0=(403.264,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.43589851152997383, var=5.184484677090115, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3F1sH->F1s_4R->H_Ext-1C-R_7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3F1sH->F1s_4R->H_Ext-1C-R_7R!H->C + Total Standard Deviation in ln(k): 5.659896606344731"""), rank = 11, shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3F1sH->F1s_4R->H_Ext-1C-R_7R!H->C -Total Standard Deviation in ln(k): 5.659896606344727""", +Total Standard Deviation in ln(k): 5.659896606344731""", longDesc = """ BM rule fitted to 2 training reactions at node Root_N-3F1sH->F1s_4R->H_Ext-1C-R_7R!H->C -Total Standard Deviation in ln(k): 5.659896606344727 +Total Standard Deviation in ln(k): 5.659896606344731 """, ) entry( index = 18, label = "Root_N-3F1sH->F1s_4R->H_Ext-1C-R_N-7R!H->C", - kinetics = Arrhenius(A=(1.6075e-13,'m^3/(mol*s)'), n=5.03, Ea=(244.582,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3F1sH->F1s_4R->H_Ext-1C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3F1sH->F1s_4R->H_Ext-1C-R_N-7R!H->C + kinetics = ArrheniusBM(A=(1.6075e-13,'m^3/(mol*s)'), n=5.03, w0=(830,'kJ/mol'), E0=(258.407,'kJ/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3F1sH->F1s_4R->H_Ext-1C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3F1sH->F1s_4R->H_Ext-1C-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3F1sH->F1s_4R->H_Ext-1C-R_N-7R!H->C @@ -279,7 +279,7 @@ entry( index = 19, label = "Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C_Ext-7C-R_9R!H->C", - kinetics = Arrhenius(A=(5.64167e-09,'m^3/(mol*s)'), n=3.77, Ea=(334.335,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C_Ext-7C-R_9R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C_Ext-7C-R_9R!H->C + kinetics = ArrheniusBM(A=(5.64167e-09,'m^3/(mol*s)'), n=3.77, w0=(933.5,'kJ/mol'), E0=(341.667,'kJ/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C_Ext-7C-R_9R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C_Ext-7C-R_9R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C_Ext-7C-R_9R!H->C @@ -294,7 +294,7 @@ entry( index = 20, label = "Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C_Ext-7C-R_N-9R!H->C", - kinetics = Arrhenius(A=(2.48333e-07,'m^3/(mol*s)'), n=3.36, Ea=(336.007,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C_Ext-7C-R_N-9R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C_Ext-7C-R_N-9R!H->C + kinetics = ArrheniusBM(A=(2.48333e-07,'m^3/(mol*s)'), n=3.36, w0=(933.5,'kJ/mol'), E0=(345.028,'kJ/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C_Ext-7C-R_N-9R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C_Ext-7C-R_N-9R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R_7R!H->C_Ext-7C-R_N-9R!H->C @@ -309,22 +309,22 @@ entry( index = 21, label = "Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_7R!H->C", - kinetics = ArrheniusBM(A=(1.48217e-06,'m^3/(mol*s)'), n=3.2847, w0=(933500,'J/mol'), E0=(255143,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1540170364824897, var=1.3921655949535945, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_7R!H->C - Total Standard Deviation in ln(k): 2.752365742891329"""), + kinetics = ArrheniusBM(A=(1.48216e-06,'m^3/(mol*s)'), n=3.2847, w0=(933.5,'kJ/mol'), E0=(255.158,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1540170364824897, var=1.3921655949535876, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_7R!H->C + Total Standard Deviation in ln(k): 2.7523657428913233"""), rank = 11, shortDesc = """BM rule fitted to 2 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_7R!H->C -Total Standard Deviation in ln(k): 2.752365742891329""", +Total Standard Deviation in ln(k): 2.7523657428913233""", longDesc = """ BM rule fitted to 2 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_7R!H->C -Total Standard Deviation in ln(k): 2.752365742891329 +Total Standard Deviation in ln(k): 2.7523657428913233 """, ) entry( index = 22, label = "Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_N-7R!H->C", - kinetics = Arrhenius(A=(4.305e-07,'m^3/(mol*s)'), n=3.26, Ea=(131.108,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_N-7R!H->C + kinetics = ArrheniusBM(A=(4.305e-07,'m^3/(mol*s)'), n=3.26, w0=(933.5,'kJ/mol'), E0=(144.118,'kJ/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_N-7R!H->C @@ -339,22 +339,22 @@ entry( index = 23, label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C", - kinetics = ArrheniusBM(A=(1.42581e-09,'m^3/(mol*s)'), n=3.84875, w0=(933500,'J/mol'), E0=(156339,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4452498067966145, var=1.0625970075483286, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C',), comment="""BM rule fitted to 5 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C - Total Standard Deviation in ln(k): 3.185246058202529"""), + kinetics = ArrheniusBM(A=(4.25388e-09,'m^3/(mol*s)'), n=3.79529, w0=(933.5,'kJ/mol'), E0=(154.884,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.44354882028231624, var=0.23972887938540297, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C',), comment="""BM rule fitted to 5 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C + Total Standard Deviation in ln(k): 2.0960049842397117"""), rank = 11, shortDesc = """BM rule fitted to 5 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C -Total Standard Deviation in ln(k): 3.185246058202529""", +Total Standard Deviation in ln(k): 2.0960049842397117""", longDesc = """ BM rule fitted to 5 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C -Total Standard Deviation in ln(k): 3.185246058202529 +Total Standard Deviation in ln(k): 2.0960049842397117 """, ) entry( index = 24, label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_N-7R!H->C", - kinetics = Arrhenius(A=(1.285e-08,'m^3/(mol*s)'), n=3.6, Ea=(127.328,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_N-7R!H->C + kinetics = ArrheniusBM(A=(2.565e-08,'m^3/(mol*s)'), n=3.6, w0=(933.5,'kJ/mol'), E0=(147.854,'kJ/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_N-7R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_N-7R!H->C @@ -369,7 +369,7 @@ entry( index = 25, label = "Root_N-3F1sH->F1s_4R->H_Ext-1C-R_7R!H->C_Ext-7C-R", - kinetics = Arrhenius(A=(1.21667e-12,'m^3/(mol*s)'), n=4.98, Ea=(448.65,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3F1sH->F1s_4R->H_Ext-1C-R_7R!H->C_Ext-7C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3F1sH->F1s_4R->H_Ext-1C-R_7R!H->C_Ext-7C-R + kinetics = ArrheniusBM(A=(1.21667e-12,'m^3/(mol*s)'), n=4.98, w0=(830,'kJ/mol'), E0=(402.608,'kJ/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3F1sH->F1s_4R->H_Ext-1C-R_7R!H->C_Ext-7C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3F1sH->F1s_4R->H_Ext-1C-R_7R!H->C_Ext-7C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3F1sH->F1s_4R->H_Ext-1C-R_7R!H->C_Ext-7C-R @@ -384,7 +384,7 @@ entry( index = 26, label = "Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_7R!H->C_Ext-7C-R", - kinetics = Arrhenius(A=(7.3e-07,'m^3/(mol*s)'), n=3.33, Ea=(257.047,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_7R!H->C_Ext-7C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_7R!H->C_Ext-7C-R + kinetics = ArrheniusBM(A=(7.3e-07,'m^3/(mol*s)'), n=3.33, w0=(933.5,'kJ/mol'), E0=(255.119,'kJ/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_7R!H->C_Ext-7C-R',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_7R!H->C_Ext-7C-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H_Ext-1C-R_7R!H->C_Ext-7C-R @@ -399,22 +399,22 @@ entry( index = 27, label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C", - kinetics = ArrheniusBM(A=(1.45169e-09,'m^3/(mol*s)'), n=3.84467, w0=(933500,'J/mol'), E0=(158984,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.484123604760289, var=0.5794281111040456, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C - Total Standard Deviation in ln(k): 2.742398825020564"""), + kinetics = ArrheniusBM(A=(4.04995e-09,'m^3/(mol*s)'), n=3.79872, w0=(933.5,'kJ/mol'), E0=(155.93,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4834507409173432, var=0.18290049520314963, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C + Total Standard Deviation in ln(k): 2.072062747464364"""), rank = 11, shortDesc = """BM rule fitted to 4 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C -Total Standard Deviation in ln(k): 2.742398825020564""", +Total Standard Deviation in ln(k): 2.072062747464364""", longDesc = """ BM rule fitted to 4 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C -Total Standard Deviation in ln(k): 2.742398825020564 +Total Standard Deviation in ln(k): 2.072062747464364 """, ) entry( index = 28, label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_N-8R!H->C", - kinetics = Arrhenius(A=(4.615e-09,'m^3/(mol*s)'), n=3.71, Ea=(128.99,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_N-8R!H->C + kinetics = ArrheniusBM(A=(9.2e-09,'m^3/(mol*s)'), n=3.71, w0=(933.5,'kJ/mol'), E0=(151.324,'kJ/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_N-8R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_N-8R!H->C @@ -429,22 +429,22 @@ entry( index = 29, label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C", - kinetics = ArrheniusBM(A=(1.68158e-09,'m^3/(mol*s)'), n=3.82474, w0=(933500,'J/mol'), E0=(161640,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5485726981941433, var=0.16989299674183217, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C - Total Standard Deviation in ln(k): 2.204636633450245"""), + kinetics = ArrheniusBM(A=(4.69692e-09,'m^3/(mol*s)'), n=3.77714, w0=(933.5,'kJ/mol'), E0=(156.106,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5480968373932545, var=0.30135929590192356, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C + Total Standard Deviation in ln(k): 2.4776511434032154"""), rank = 11, shortDesc = """BM rule fitted to 3 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C -Total Standard Deviation in ln(k): 2.204636633450245""", +Total Standard Deviation in ln(k): 2.4776511434032154""", longDesc = """ BM rule fitted to 3 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C -Total Standard Deviation in ln(k): 2.204636633450245 +Total Standard Deviation in ln(k): 2.4776511434032154 """, ) entry( index = 30, label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_N-9R!H->C", - kinetics = Arrhenius(A=(1.335e-09,'m^3/(mol*s)'), n=3.86, Ea=(130.288,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_N-9R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_N-9R!H->C + kinetics = ArrheniusBM(A=(2.67e-09,'m^3/(mol*s)'), n=3.86, w0=(933.5,'kJ/mol'), E0=(155.432,'kJ/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_N-9R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_N-9R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_N-9R!H->C @@ -459,22 +459,22 @@ entry( index = 31, label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C", - kinetics = ArrheniusBM(A=(1.49518e-09,'m^3/(mol*s)'), n=3.83388, w0=(933500,'J/mol'), E0=(162226,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6737934600289179, var=0.44436773180105216, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C - Total Standard Deviation in ln(k): 3.02932309725572"""), + kinetics = ArrheniusBM(A=(5.96854e-09,'m^3/(mol*s)'), n=3.751, w0=(933.5,'kJ/mol'), E0=(156.471,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6721723967414251, var=0.6947079085984775, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C + Total Standard Deviation in ln(k): 3.35980480863903"""), rank = 11, shortDesc = """BM rule fitted to 2 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C -Total Standard Deviation in ln(k): 3.02932309725572""", +Total Standard Deviation in ln(k): 3.35980480863903""", longDesc = """ BM rule fitted to 2 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C -Total Standard Deviation in ln(k): 3.02932309725572 +Total Standard Deviation in ln(k): 3.35980480863903 """, ) entry( index = 32, label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_N-10R!H->C", - kinetics = Arrhenius(A=(2.24e-09,'m^3/(mol*s)'), n=3.8, Ea=(138.362,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_N-10R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_N-10R!H->C + kinetics = ArrheniusBM(A=(2.895e-09,'m^3/(mol*s)'), n=3.83, w0=(933.5,'kJ/mol'), E0=(155.372,'kJ/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_N-10R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_N-10R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_N-10R!H->C @@ -489,7 +489,7 @@ entry( index = 33, label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C", - kinetics = Arrhenius(A=(2.545e-09,'m^3/(mol*s)'), n=3.78, Ea=(140.221,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C + kinetics = ArrheniusBM(A=(9.05e-09,'m^3/(mol*s)'), n=3.71, w0=(933.5,'kJ/mol'), E0=(155.851,'kJ/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_11R!H->C @@ -504,7 +504,7 @@ entry( index = 34, label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_N-11R!H->C", - kinetics = Arrhenius(A=(9.35e-10,'m^3/(mol*s)'), n=3.88, Ea=(138.23,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_N-11R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_N-11R!H->C + kinetics = ArrheniusBM(A=(4.335e-09,'m^3/(mol*s)'), n=3.78, w0=(933.5,'kJ/mol'), E0=(157.196,'kJ/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_N-11R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_N-11R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, shortDesc = """BM rule fitted to 1 training reactions at node Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R_7R!H->C_Ext-7C-R_8R!H->C_Ext-8C-R_9R!H->C_Ext-9C-R_10R!H->C_Ext-10C-R_N-11R!H->C diff --git a/input/kinetics/families/PFAS_Hydrolysis/training/dictionary.txt b/input/kinetics/families/PFAS_Hydrolysis/training/dictionary.txt index bfdb314b39..f27d90a87b 100644 --- a/input/kinetics/families/PFAS_Hydrolysis/training/dictionary.txt +++ b/input/kinetics/families/PFAS_Hydrolysis/training/dictionary.txt @@ -1,10 +1,10 @@ -CF2O +CF2O-2 1 *1 F u0 p3 c0 {4,S} 2 F u0 p3 c0 {4,S} 3 O u0 p2 c0 {4,D} 4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} -H2O +H2O-2 1 *4 O u0 p2 c0 {2,S} {3,S} 2 H u0 p0 c0 {1,S} 3 *3 H u0 p0 c0 {1,S} @@ -20,7 +20,7 @@ CHFO2 4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} 5 H u0 p0 c0 {2,S} -CF4 +CF4-2 1 *1 F u0 p3 c0 {5,S} 2 F u0 p3 c0 {5,S} 3 F u0 p3 c0 {5,S} @@ -54,7 +54,7 @@ C2HF3O2 7 *2 C u0 p0 c0 {4,S} {5,D} {6,S} 8 H u0 p0 c0 {4,S} -C2F6 +C2F6-2 1 *1 F u0 p3 c0 {7,S} 2 F u0 p3 c0 {7,S} 3 F u0 p3 c0 {7,S} @@ -100,7 +100,7 @@ C3HF5O2 10 *2 C u0 p0 c0 {6,S} {7,D} {8,S} 11 H u0 p0 c0 {6,S} -C3F8 +C3F8-2 1 F u0 p3 c0 {9,S} 2 F u0 p3 c0 {9,S} 3 *1 F u0 p3 c0 {10,S} @@ -190,13 +190,13 @@ C2H4O2 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} -CH2O +CH2O-2 1 O u0 p2 c0 {2,D} 2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} 3 *1 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} -H2 +H2-2 1 *3 H u0 p0 c0 {2,S} 2 *1 H u0 p0 c0 {1,S} @@ -234,7 +234,7 @@ C3H6O2 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {1,S} -CH3F +CH3F-2 1 *1 F u0 p3 c0 {2,S} 2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} 3 H u0 p0 c0 {2,S} @@ -249,7 +249,7 @@ CH4O 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} -C2H5F +C2H5F-2 1 *1 F u0 p3 c0 {3,S} 2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} 3 *2 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} @@ -270,7 +270,7 @@ C2H6O 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} -C3H7F +C3H7F-2 1 *1 F u0 p3 c0 {4,S} 2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} 3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} @@ -297,14 +297,14 @@ C3H8O 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {1,S} -CH4 +CH4-2 1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 *1 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -C2H6 +C2H6-2 1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} 3 *1 H u0 p0 c0 {1,S} @@ -314,7 +314,7 @@ C2H6 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -C3H8 +C3H8-2 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} 3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} diff --git a/input/kinetics/families/PFAS_Hydrolysis/training/reactions.py b/input/kinetics/families/PFAS_Hydrolysis/training/reactions.py index 7e66b6f9d5..d99d8bf98b 100644 --- a/input/kinetics/families/PFAS_Hydrolysis/training/reactions.py +++ b/input/kinetics/families/PFAS_Hydrolysis/training/reactions.py @@ -1,17 +1,16 @@ #!/usr/bin/env python # encoding: utf-8 -name = "PFAS_Hydrolysis/training" -shortDesc = "Reaction kinetics used to generate rate rules" +name = "PFAS_Hydrolysis" +shortDesc = "" longDesc = """ -Put kinetic parameters for specific reactions in this file to use as a -training set for generating rate rules to populate this kinetics family. + """ entry( index = 0, - label = "CF2O + H2O <=> FH + CHFO2", + label = "CF2O-2 + H2O-2 <=> FH + CHFO2", degeneracy = 4.0, - kinetics = Arrhenius(A=(0.242,'cm^3/(mol*s)'), n=3.33, Ea=(35135.3,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.241,'cm^3/(mol*s)'), n=3.3, Ea=(35235.3,'cal/mol'), T0=(1,'K')), rank = 3, longDesc = """ @@ -22,7 +21,7 @@ entry( index = 1, - label = "CF4 + H2O <=> FH + CHF3O", + label = "CF4-2 + H2O-2 <=> FH + CHF3O", degeneracy = 8.0, kinetics = Arrhenius(A=(48.9,'cm^3/(mol*s)'), n=3.22, Ea=(86268,'cal/mol'), T0=(1,'K')), rank = 3, @@ -35,9 +34,9 @@ entry( index = 2, - label = "C2F4O + H2O <=> FH + C2HF3O2", + label = "C2F4O + H2O-2 <=> FH + C2HF3O2", degeneracy = 2.0, - kinetics = Arrhenius(A=(0.0257,'cm^3/(mol*s)'), n=3.6, Ea=(30432.1,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.0513,'cm^3/(mol*s)'), n=3.6, Ea=(31131.6,'cal/mol'), T0=(1,'K')), rank = 3, longDesc = """ @@ -48,7 +47,7 @@ entry( index = 3, - label = "C2F6 + H2O <=> FH + C2HF5O", + label = "C2F6-2 + H2O-2 <=> FH + C2HF5O", degeneracy = 12.0, kinetics = Arrhenius(A=(2.98,'cm^3/(mol*s)'), n=3.36, Ea=(80307.6,'cal/mol'), T0=(1,'K')), rank = 3, @@ -61,9 +60,9 @@ entry( index = 4, - label = "C3F6O + H2O <=> FH + C3HF5O2", + label = "C3F6O + H2O-2 <=> FH + C3HF5O2", degeneracy = 2.0, - kinetics = Arrhenius(A=(0.00923,'cm^3/(mol*s)'), n=3.71, Ea=(30829.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.0184,'cm^3/(mol*s)'), n=3.71, Ea=(31828.8,'cal/mol'), T0=(1,'K')), rank = 3, longDesc = """ @@ -74,7 +73,7 @@ entry( index = 5, - label = "C3F8 + H2O <=> FH + C3HF7O", + label = "C3F8-2 + H2O-2 <=> FH + C3HF7O", degeneracy = 12.0, kinetics = Arrhenius(A=(0.0677,'cm^3/(mol*s)'), n=3.77, Ea=(79908.1,'cal/mol'), T0=(1,'K')), rank = 3, @@ -87,9 +86,9 @@ entry( index = 6, - label = "C4F8O + H2O <=> FH + C4HF7O2", + label = "C4F8O + H2O-2 <=> FH + C4HF7O2", degeneracy = 2.0, - kinetics = Arrhenius(A=(0.00267,'cm^3/(mol*s)'), n=3.86, Ea=(31139.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.00534,'cm^3/(mol*s)'), n=3.86, Ea=(32095.6,'cal/mol'), T0=(1,'K')), rank = 3, longDesc = """ @@ -100,7 +99,7 @@ entry( index = 7, - label = "CHFO + H2O <=> FH + CH2O2", + label = "CHFO + H2O-2 <=> FH + CH2O2", degeneracy = 2.0, kinetics = Arrhenius(A=(0.861,'cm^3/(mol*s)'), n=3.26, Ea=(31335.5,'cal/mol'), T0=(1,'K')), rank = 3, @@ -113,9 +112,9 @@ entry( index = 8, - label = "C2H3FO + H2O <=> FH + C2H4O2", + label = "C2H3FO + H2O-2 <=> FH + C2H4O2", degeneracy = 2.0, - kinetics = Arrhenius(A=(0.68,'cm^3/(mol*s)'), n=3.28, Ea=(30890.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.36,'cm^3/(mol*s)'), n=3.28, Ea=(30890.2,'cal/mol'), T0=(1,'K')), rank = 3, longDesc = """ @@ -126,7 +125,7 @@ entry( index = 9, - label = "CH2O + H2O <=> H2 + CH2O2", + label = "CH2O-2 + H2O-2 <=> H2-2 + CH2O2", degeneracy = 4.0, kinetics = Arrhenius(A=(6.43e-07,'cm^3/(mol*s)'), n=5.03, Ea=(58456.6,'cal/mol'), T0=(1,'K')), rank = 3, @@ -139,9 +138,9 @@ entry( index = 10, - label = "C2H4O + H2O <=> H2 + C2H4O2", + label = "C2H4O + H2O-2 <=> H2-2 + C2H4O2", degeneracy = 2.0, - kinetics = Arrhenius(A=(8.54e-07,'cm^3/(mol*s)'), n=4.97, Ea=(58650.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.71e-06,'cm^3/(mol*s)'), n=4.97, Ea=(58650.2,'cal/mol'), T0=(1,'K')), rank = 3, longDesc = """ @@ -152,9 +151,9 @@ entry( index = 11, - label = "C3H6O + H2O <=> H2 + C3H6O2", + label = "C3H6O + H2O-2 <=> H2-2 + C3H6O2", degeneracy = 2.0, - kinetics = Arrhenius(A=(5.12e-07,'cm^3/(mol*s)'), n=5.03, Ea=(57674.4,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(1.02e-06,'cm^3/(mol*s)'), n=5.03, Ea=(57674.4,'cal/mol'), T0=(1,'K')), rank = 3, longDesc = """ @@ -165,7 +164,7 @@ entry( index = 12, - label = "CH3F + H2O <=> FH + CH4O", + label = "CH3F-2 + H2O-2 <=> FH + CH4O", degeneracy = 2.0, kinetics = Arrhenius(A=(10.3,'cm^3/(mol*s)'), n=3.42, Ea=(65515.4,'cal/mol'), T0=(1,'K')), rank = 3, @@ -178,7 +177,7 @@ entry( index = 13, - label = "C2H5F + H2O <=> FH + C2H6O", + label = "C2H5F-2 + H2O-2 <=> FH + C2H6O", degeneracy = 2.0, kinetics = Arrhenius(A=(5.99,'cm^3/(mol*s)'), n=3.24, Ea=(61755.8,'cal/mol'), T0=(1,'K')), rank = 3, @@ -191,7 +190,7 @@ entry( index = 14, - label = "C3H7F + H2O <=> FH + C3H8O", + label = "C3H7F-2 + H2O-2 <=> FH + C3H8O", degeneracy = 2.0, kinetics = Arrhenius(A=(1.46,'cm^3/(mol*s)'), n=3.33, Ea=(61435.6,'cal/mol'), T0=(1,'K')), rank = 3, @@ -204,7 +203,7 @@ entry( index = 15, - label = "CH4 + H2O <=> H2 + CH4O", + label = "CH4-2 + H2O-2 <=> H2-2 + CH4O", degeneracy = 8.0, kinetics = Arrhenius(A=(0.000523,'cm^3/(mol*s)'), n=4.85, Ea=(112002,'cal/mol'), T0=(1,'K')), rank = 3, @@ -217,7 +216,7 @@ entry( index = 16, - label = "C2H6 + H2O <=> H2 + C2H6O", + label = "C2H6-2 + H2O-2 <=> H2-2 + C2H6O", degeneracy = 12.0, kinetics = Arrhenius(A=(0.000297,'cm^3/(mol*s)'), n=4.79, Ea=(107719,'cal/mol'), T0=(1,'K')), rank = 3, @@ -230,7 +229,7 @@ entry( index = 17, - label = "C3H8 + H2O <=> H2 + C3H8O", + label = "C3H8-2 + H2O-2 <=> H2-2 + C3H8O", degeneracy = 12.0, kinetics = Arrhenius(A=(1.46e-05,'cm^3/(mol*s)'), n=4.98, Ea=(107230,'cal/mol'), T0=(1,'K')), rank = 3, @@ -243,9 +242,9 @@ entry( index = 18, - label = "C5F10O + H2O <=> FH + C5HF9O2", + label = "C5F10O + H2O-2 <=> FH + C5HF9O2", degeneracy = 2.0, - kinetics = Arrhenius(A=(0.00448,'cm^3/(mol*s)'), n=3.8, Ea=(33069.2,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.00579,'cm^3/(mol*s)'), n=3.83, Ea=(31842.8,'cal/mol'), T0=(1,'K')), rank = 3, longDesc = """ @@ -256,9 +255,9 @@ entry( index = 19, - label = "C6F12O + H2O <=> FH + C6HF11O2", + label = "C6F12O + H2O-2 <=> FH + C6HF11O2", degeneracy = 2.0, - kinetics = Arrhenius(A=(0.00187,'cm^3/(mol*s)'), n=3.88, Ea=(33037.8,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.00867,'cm^3/(mol*s)'), n=3.78, Ea=(31848.8,'cal/mol'), T0=(1,'K')), rank = 3, longDesc = """ @@ -269,9 +268,9 @@ entry( index = 20, - label = "C7F14O + H2O <=> FH + C7HF13O2", + label = "C7F14O + H2O-2 <=> FH + C7HF13O2", degeneracy = 2.0, - kinetics = Arrhenius(A=(0.00509,'cm^3/(mol*s)'), n=3.78, Ea=(33513.6,'cal/mol'), T0=(1,'K')), + kinetics = Arrhenius(A=(0.0181,'cm^3/(mol*s)'), n=3.71, Ea=(31973.2,'cal/mol'), T0=(1,'K')), rank = 3, longDesc = """ From 1a724d934ea9f50250335e466186bffb7f142d9a Mon Sep 17 00:00:00 2001 From: Nora Khalil Date: Tue, 21 Oct 2025 09:46:18 -0400 Subject: [PATCH 3/4] PFAS dictionary added to recommended.py --- input/kinetics/families/recommended.py | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index ae3e50700e..21c735c02d 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -145,6 +145,17 @@ 'intra_halogen_migration' } +#reaction families for PFAS chemistry only +PFAS = { + 'Perfluoroalkene_Formation', + 'Enol_Ether_Formation', + 'CO2_Elimination_From_Carboxylic_Acid', + 'CO_CF_bond_dissociation', + 'PFAS_Hydrolysis', + 'Lactone_Formation', +} + + # Surface chemistry families that are under development and not yet working well. surface_development = { #'Surface_Adsorption_Double', From e1e6761002d15063bcd0127d3e72f8ec83141cb3 Mon Sep 17 00:00:00 2001 From: Nora Khalil Date: Tue, 21 Oct 2025 12:28:10 -0400 Subject: [PATCH 4/4] Entry with index 19 (C2F5OCFHCF3 <=> C2F4O-2+C2HF5) was using species names from the temporary library used for matching to families. Edited entry to use the species names consistant with all the other training reactions, and deleted the duplicate species from the dictionary.txt --- .../training/dictionary.txt | 18 ------------------ .../training/reactions.py | 2 +- 2 files changed, 1 insertion(+), 19 deletions(-) diff --git a/input/kinetics/families/CO_CF_bond_dissociation/training/dictionary.txt b/input/kinetics/families/CO_CF_bond_dissociation/training/dictionary.txt index c2f09367ea..786534f565 100644 --- a/input/kinetics/families/CO_CF_bond_dissociation/training/dictionary.txt +++ b/input/kinetics/families/CO_CF_bond_dissociation/training/dictionary.txt @@ -431,24 +431,6 @@ C2F5OCFHCF3 14 C u0 p0 c0 {7,S} {8,S} {9,S} {12,S} 15 H u0 p0 c0 {11,S} -CF3CFO -1 F u0 p3 c0 {6,S} -2 F u0 p3 c0 {6,S} -3 F u0 p3 c0 {6,S} -4 F u0 p3 c0 {7,S} -5 *2 O u0 p2 c0 {7,D} -6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} -7 *1 C u0 p0 c0 {4,S} {5,D} {6,S} - -C2F5H -1 F u0 p3 c0 {6,S} -2 F u0 p3 c0 {6,S} -3 F u0 p3 c0 {6,S} -4 *4 F u0 p3 c0 {7,S} -5 F u0 p3 c0 {7,S} -6 C u0 p0 c0 {1,S} {2,S} {3,S} {7,S} -7 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} -8 H u0 p0 c0 {7,S} C3HF4O3 multiplicity 2 diff --git a/input/kinetics/families/CO_CF_bond_dissociation/training/reactions.py b/input/kinetics/families/CO_CF_bond_dissociation/training/reactions.py index 05ac0bffcb..19e047b6a0 100644 --- a/input/kinetics/families/CO_CF_bond_dissociation/training/reactions.py +++ b/input/kinetics/families/CO_CF_bond_dissociation/training/reactions.py @@ -256,7 +256,7 @@ entry( index = 19, - label = "C2F5OCFHCF3 <=> CF3CFO+C2F5H", + label = "C2F5OCFHCF3 <=> C2F4O-2+C2HF5", degeneracy = 2.0, kinetics = Arrhenius(A=(4.98e+09,'s^-1'), n=0.79, Ea=(79774,'cal/mol'), T0=(1,'K')), )