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..786534f565 --- /dev/null +++ b/input/kinetics/families/CO_CF_bond_dissociation/training/dictionary.txt @@ -0,0 +1,661 @@ +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} + + +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..19e047b6a0 --- /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 <=> C2F4O-2+C2HF5", + 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} +11 *1 O u0 p2 c0 {17,S} {18,S} +12 O u0 p2 c0 {17,D} +13 *3 C u0 p0 c0 {1,S} {10,S} {15,S} {17,S} +14 C u0 p0 c0 {2,S} {3,S} {10,S} {16,S} +15 C u0 p0 c0 {4,S} {5,S} {6,S} {13,S} +16 C u0 p0 c0 {7,S} {8,S} {9,S} {14,S} +17 C u0 p0 c0 {11,S} {12,D} {13,S} +18 *2 H u0 p0 c0 {11,S} + +C5F8O3 +1 F u0 p3 c0 {13,S} +2 F u0 p3 c0 {13,S} +3 F u0 p3 c0 {14,S} +4 F u0 p3 c0 {14,S} +5 F u0 p3 c0 {14,S} +6 F u0 p3 c0 {15,S} +7 F u0 p3 c0 {15,S} +8 F u0 p3 c0 {15,S} +9 O u0 p2 c0 {12,S} {13,S} +10 *1 O u0 p2 c0 {12,S} {16,S} +11 O u0 p2 c0 {16,D} +12 *3 C u0 p0 c0 {9,S} {10,S} {14,S} {16,S} +13 C u0 p0 c0 {1,S} {2,S} {9,S} {15,S} +14 C u0 p0 c0 {3,S} {4,S} {5,S} {12,S} +15 C u0 p0 c0 {6,S} {7,S} {8,S} {13,S} +16 C u0 p0 c0 {10,S} {11,D} {12,S} + +C6HF11O3 +1 *4 F u0 p3 c0 {15,S} +2 F u0 p3 c0 {16,S} +3 F u0 p3 c0 {16,S} +4 F u0 p3 c0 {17,S} +5 F u0 p3 c0 {17,S} +6 F u0 p3 c0 {18,S} +7 F u0 p3 c0 {18,S} +8 F u0 p3 c0 {18,S} +9 F u0 p3 c0 {19,S} +10 F u0 p3 c0 {19,S} +11 F u0 p3 c0 {19,S} +12 O u0 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..d0f60c90fa --- /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 [S,Li,N,P,F,O,I,Cl,Br,Si] 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 [S,Li,N,P,F,O,I,Cl,Br,Si] 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..94532604d2 --- /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=(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): 24.66500448868329""", + longDesc = +""" +BM rule fitted to 21 training reactions at node Root +Total Standard Deviation in ln(k): 24.66500448868329 +""", +) + +entry( + index = 2, + label = "Root_3F1sH->F1s", + 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): 20.790329923411573""", + longDesc = +""" +BM rule fitted to 15 training reactions at node Root_3F1sH->F1s +Total Standard Deviation in ln(k): 20.790329923411573 +""", +) + +entry( + index = 3, + label = "Root_N-3F1sH->F1s", + 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): 22.23708344277036""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-3F1sH->F1s +Total Standard Deviation in ln(k): 22.23708344277036 +""", +) + +entry( + index = 4, + label = "Root_3F1sH->F1s_4R->F", + 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): 27.272780946600292""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_3F1sH->F1s_4R->F +Total Standard Deviation in ln(k): 27.272780946600292 +""", +) + +entry( + index = 5, + label = "Root_3F1sH->F1s_N-4R->F", + 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): 11.991475599318733""", + longDesc = +""" +BM rule fitted to 11 training reactions at node Root_3F1sH->F1s_N-4R->F +Total Standard Deviation in ln(k): 11.991475599318733 +""", +) + +entry( + index = 6, + label = "Root_N-3F1sH->F1s_4R->H", + 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): 20.77807087112411""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-3F1sH->F1s_4R->H +Total Standard Deviation in ln(k): 20.77807087112411 +""", +) + +entry( + index = 7, + label = "Root_N-3F1sH->F1s_N-4R->H", + 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): 3.230403794381119""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3F1sH->F1s_N-4R->H +Total Standard Deviation in ln(k): 3.230403794381119 +""", +) + +entry( + index = 8, + label = "Root_3F1sH->F1s_4R->F_Ext-1C-R_Ext-1C-R", + 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): 1.1301560321351751""", + 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): 1.1301560321351751 +""", +) + +entry( + index = 9, + label = "Root_3F1sH->F1s_N-4R->F_4CH->H", + 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): 16.538334825136843""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_3F1sH->F1s_N-4R->F_4CH->H +Total Standard Deviation in ln(k): 16.538334825136843 +""", +) + +entry( + index = 10, + label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H", + 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): 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): 3.7894837734489606 +""", +) + +entry( + index = 11, + label = "Root_N-3F1sH->F1s_4R->H_Ext-1C-R", + 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): 27.42457598435601""", + 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): 27.42457598435601 +""", +) + +entry( + index = 12, + label = "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 +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=(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): 1.8750564742578033""", + 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): 1.8750564742578033 +""", +) + +entry( + index = 14, + label = "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 +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=(3.23564e-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): 21.440432443304008""", + 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): 21.440432443304008 +""", +) + +entry( + index = 16, + label = "Root_3F1sH->F1s_N-4R->F_N-4CH->H_Ext-4C-R", + 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): 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): 2.3631469706545816 +""", +) + +entry( + index = 17, + label = "Root_N-3F1sH->F1s_4R->H_Ext-1C-R_7R!H->C", + 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): 5.659896606344731""", + 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): 5.659896606344731 +""", +) + +entry( + index = 18, + label = "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 +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 = 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 +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 = 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 +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=(1.48216e-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): 2.7523657428913233""", + 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): 2.7523657428913233 +""", +) + +entry( + index = 22, + label = "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 +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=(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): 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): 2.0960049842397117 +""", +) + +entry( + index = 24, + label = "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 +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 = 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 +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 = 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 +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=(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): 2.072062747464364""", + 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): 2.072062747464364 +""", +) + +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 = 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 +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=(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): 2.4776511434032154""", + 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): 2.4776511434032154 +""", +) + +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 = 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 +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=(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): 3.35980480863903""", + 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): 3.35980480863903 +""", +) + +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 = 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 +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 = 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 +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 = 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 +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..f27d90a87b --- /dev/null +++ b/input/kinetics/families/PFAS_Hydrolysis/training/dictionary.txt @@ -0,0 +1,458 @@ +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-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} + +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} + +CF4-2 +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} + +C2F6-2 +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} + +C3F8-2 +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-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} + +H2-2 +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-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} +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-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} +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-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} +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} + +CH4-2 +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} + +C2H6-2 +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} +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} + +C3H8-2 +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} +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..d99d8bf98b --- /dev/null +++ b/input/kinetics/families/PFAS_Hydrolysis/training/reactions.py @@ -0,0 +1,281 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "PFAS_Hydrolysis" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 0, + label = "CF2O-2 + H2O-2 <=> FH + CHFO2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.241,'cm^3/(mol*s)'), n=3.3, Ea=(35235.3,'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 = "CF4-2 + 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, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: CF4+H2O <=> CF3OH+HF +""", +) + +entry( + index = 2, + label = "C2F4O + H2O-2 <=> FH + C2HF3O2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0513,'cm^3/(mol*s)'), n=3.6, Ea=(31131.6,'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 = "C2F6-2 + 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, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: C2F6+H2O <=> C2F5OH+HF +""", +) + +entry( + index = 4, + label = "C3F6O + H2O-2 <=> FH + C3HF5O2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0184,'cm^3/(mol*s)'), n=3.71, Ea=(31828.8,'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 = "C3F8-2 + 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, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: C3F8+H2O <=> C3F7OH+HF +""", +) + +entry( + index = 6, + label = "C4F8O + H2O-2 <=> FH + C4HF7O2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00534,'cm^3/(mol*s)'), n=3.86, Ea=(32095.6,'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-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, + 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-2 <=> FH + C2H4O2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.36,'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-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, + 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-2 <=> H2-2 + C2H4O2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.71e-06,'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-2 <=> H2-2 + C3H6O2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.02e-06,'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-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, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: CH3F+H2O <=> CH3OH+HF +""", +) + +entry( + index = 13, + 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, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: C2H5F+H2O <=> C2H5OH+HF +""", +) + +entry( + index = 14, + 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, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: C3H7F+H2O <=> C3H7OH+HF +""", +) + +entry( + index = 15, + 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, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: CH4+H2O <=> CH3OH+H2 +""", +) + +entry( + index = 16, + 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, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: C2H6+H2O <=> C2H5OH+H2 +""", +) + +entry( + index = 17, + 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, + longDesc = +""" +Training reaction from kinetics library: PFAS_HPL_Test/PFAS_Hydrolysis/ +Original entry: C3H8+H2O <=> C3H7OH+H2 +""", +) + +entry( + index = 18, + label = "C5F10O + H2O-2 <=> FH + C5HF9O2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00579,'cm^3/(mol*s)'), n=3.83, Ea=(31842.8,'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-2 <=> FH + C6HF11O2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00867,'cm^3/(mol*s)'), n=3.78, Ea=(31848.8,'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-2 <=> FH + C7HF13O2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0181,'cm^3/(mol*s)'), n=3.71, Ea=(31973.2,'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 +""", +) + 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',